Wall clock time and date at job start Tue Jan 14 2020 11:25:25 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 C 2 2 O 1.42900 * 1 3 3 C 1.42894 * 113.99989 * 2 1 4 4 C 1.53004 * 109.47096 * 179.97438 * 3 2 1 5 5 C 1.50703 * 109.46014 * 300.00341 * 4 3 2 6 6 O 1.21919 * 119.99747 * 30.02315 * 5 4 3 7 7 O 1.21921 * 119.99780 * 209.75187 * 5 4 3 8 8 C 1.53045 * 109.44698 * 59.96684 * 4 3 2 9 9 C 1.53191 * 109.31014 * 58.64902 * 8 4 3 10 10 N 1.46923 * 108.77920 * 54.63749 * 9 8 4 11 11 C 1.34769 * 120.63355 * 126.40685 * 10 9 8 12 12 O 1.21586 * 120.00071 * 174.94245 * 11 10 9 13 13 N 1.34774 * 120.00008 * 354.94861 * 11 10 9 14 14 C 1.39190 * 119.99841 * 184.82127 * 13 11 10 15 15 C 1.35166 * 120.00943 * 327.65248 * 14 13 11 16 16 C 1.40120 * 122.27742 * 180.02562 * 15 14 13 17 17 C 1.34673 * 122.50981 * 0.02562 * 16 15 14 18 18 C 1.47646 * 120.34612 * 359.95990 * 17 16 15 19 19 C 1.48117 * 117.50765 * 359.77038 * 18 17 16 20 20 N 1.32247 * 116.67511 * 179.70355 * 19 18 17 21 Xx 1.67125 * 100.50132 * 0.42051 * 20 19 18 22 21 N 1.32737 * 125.96491 * 179.97438 * 18 17 16 23 22 C 1.46925 * 118.73341 * 306.38899 * 10 9 8 24 23 C 1.53037 * 109.46067 * 180.02562 * 4 3 2 25 24 H 1.08996 * 109.47696 * 179.97438 * 1 2 3 26 25 H 1.09005 * 109.47746 * 300.00184 * 1 2 3 27 26 H 1.09002 * 109.46958 * 59.99628 * 1 2 3 28 27 H 1.09005 * 109.47381 * 60.00328 * 3 2 1 29 28 H 1.08994 * 109.47524 * 299.99787 * 3 2 1 30 29 H 1.08996 * 109.49696 * 178.59870 * 8 4 3 31 30 H 1.09000 * 109.49842 * 298.69879 * 8 4 3 32 31 H 1.08999 * 109.58877 * 294.84531 * 9 8 4 33 32 H 1.09003 * 109.70437 * 174.49350 * 9 8 4 34 33 H 0.96995 * 119.99980 * 4.82216 * 13 11 10 35 34 H 1.07998 * 118.85692 * 0.02562 * 15 14 13 36 35 H 1.08008 * 118.74421 * 180.02562 * 16 15 14 37 36 H 1.07998 * 119.82609 * 179.97438 * 17 16 15 38 37 H 1.09001 * 109.59190 * 293.82051 * 23 10 9 39 38 H 1.09001 * 109.58667 * 173.39114 * 23 10 9 40 39 H 1.08999 * 109.49801 * 61.31243 * 24 4 3 41 40 H 1.09007 * 109.49756 * 181.37713 * 24 4 3 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3054 0.0000 4 6 3.5355 1.1846 0.0006 5 6 3.9794 0.4368 1.2315 6 8 3.2515 -0.4054 1.7286 7 8 5.0684 0.6707 1.7272 8 6 3.9869 0.4241 -1.2484 9 6 3.5041 1.1688 -2.4970 10 7 3.9783 2.5579 -2.4321 11 6 4.6761 3.0937 -3.4530 12 8 4.9835 4.2698 -3.4282 13 7 5.0330 2.3259 -4.5016 14 6 5.8385 2.8523 -5.5073 15 6 5.7472 4.1616 -5.8308 16 6 6.5342 4.7409 -6.8350 17 6 7.4340 4.0355 -7.5467 18 6 7.6269 2.5950 -7.2866 19 6 6.8034 1.9756 -6.2225 20 7 6.9853 0.6835 -6.0075 21 7 8.4780 1.7959 -7.9183 22 6 3.6768 3.3519 -1.2332 23 6 4.1577 2.5828 0.0013 24 1 -0.3634 -1.0276 -0.0005 25 1 -0.3635 0.5139 0.8900 26 1 -0.3633 0.5139 -0.8900 27 1 1.6886 1.8464 0.8900 28 1 1.6887 1.8463 -0.8899 29 1 5.0748 0.3592 -1.2614 30 1 3.5622 -0.5797 -1.2365 31 1 2.4147 1.1558 -2.5319 32 1 3.9040 0.6876 -3.3896 33 1 4.7286 1.4066 -4.5554 34 1 5.0433 4.7825 -5.2967 35 1 6.4146 5.7933 -7.0463 36 1 8.0176 4.5262 -8.3115 37 1 2.6015 3.5169 -1.1649 38 1 4.1928 4.3103 -1.2904 39 1 3.8546 3.1154 0.9027 40 1 5.2441 2.4975 -0.0229 RHF calculation, no. of doubly occupied orbitals= 61 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 REAL300013458634.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:25:25 Heat of formation + Delta-G solvation = -9.157493 kcal Electronic energy + Delta-G solvation = -29149.716978 eV Core-core repulsion = 24889.820274 eV Total energy + Delta-G solvation = -4259.896704 eV No. of doubly occupied orbitals = 61 Molecular weight (most abundant/longest-lived isotopes) = 317.143 amu Computer time = 3.85 seconds Orbital eigenvalues (eV) -42.28475 -40.87988 -39.60757 -38.41605 -37.80401 -36.36885 -35.18475 -34.74487 -34.28479 -32.87605 -32.10536 -29.66360 -28.55907 -26.97070 -26.42666 -25.73619 -24.45718 -23.28872 -22.10137 -21.66914 -20.47473 -19.98399 -18.84338 -18.06096 -17.43101 -17.18918 -17.09885 -16.69438 -16.55795 -16.24631 -16.20575 -15.61383 -15.48427 -15.31525 -14.97341 -14.85674 -14.85275 -14.59144 -14.13640 -14.01807 -13.81693 -13.47495 -13.19998 -13.15337 -12.95585 -12.83801 -12.49211 -12.31541 -12.18665 -11.84212 -11.53192 -11.42929 -11.26212 -11.01664 -10.39531 -10.16574 -10.08290 -9.97580 -9.21847 -9.17381 -8.89274 -2.79708 -1.29429 0.55117 0.95021 1.19042 1.83124 2.38805 2.44554 2.74838 2.90994 3.26685 3.36628 3.56977 3.66348 3.77451 3.90831 4.02158 4.09063 4.17473 4.21312 4.23283 4.26886 4.39709 4.47936 4.56551 4.60579 4.64621 4.68391 4.70277 4.77339 4.82904 4.87825 4.91019 5.03127 5.07501 5.19491 5.25611 5.30393 5.33466 5.39680 5.46496 5.64692 5.84112 6.50843 6.53290 7.15134 8.17233 8.52273 Molecular weight = 317.14amu Principal moments of inertia in cm(-1) A = 0.021053 B = 0.003525 C = 0.003449 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1329.626153 B = 7940.912643 C = 8117.424673 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.026 3.974 2 O -0.393 6.393 3 C 0.097 3.903 4 C -0.118 4.118 5 C 0.476 3.524 6 O -0.715 6.715 7 O -0.750 6.750 8 C -0.100 4.100 9 C 0.123 3.877 10 N -0.613 5.613 11 C 0.713 3.287 12 O -0.579 6.579 13 N -0.665 5.665 14 C 0.198 3.802 15 C -0.115 4.115 16 C 0.006 3.994 17 C -0.105 4.105 18 C 0.193 3.807 19 C 0.157 3.843 20 N -0.453 5.453 21 N -0.329 5.329 22 C 0.140 3.860 23 C -0.099 4.099 24 H 0.086 0.914 25 H 0.032 0.968 26 H 0.065 0.935 27 H 0.025 0.975 28 H 0.083 0.917 29 H 0.035 0.965 30 H 0.066 0.934 31 H 0.104 0.896 32 H 0.095 0.905 33 H 0.415 0.585 34 H 0.172 0.828 35 H 0.206 0.794 36 H 0.204 0.796 37 H 0.099 0.901 38 H 0.105 0.895 39 H 0.067 0.933 40 H 0.044 0.956 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -5.297 16.477 -22.796 28.622 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 -0.071 4.071 2 O -0.312 6.312 3 C 0.021 3.979 4 C -0.120 4.120 5 C 0.315 3.685 6 O -0.631 6.631 7 O -0.670 6.670 8 C -0.138 4.138 9 C 0.000 4.000 10 N -0.348 5.348 11 C 0.416 3.584 12 O -0.458 6.458 13 N -0.313 5.313 14 C 0.093 3.907 15 C -0.142 4.142 16 C -0.017 4.017 17 C -0.131 4.131 18 C -0.036 4.036 19 C -0.078 4.078 20 N -0.209 5.209 21 N -0.085 5.085 22 C 0.018 3.982 23 C -0.138 4.138 24 H 0.104 0.896 25 H 0.050 0.950 26 H 0.083 0.917 27 H 0.044 0.956 28 H 0.101 0.899 29 H 0.054 0.946 30 H 0.085 0.915 31 H 0.122 0.878 32 H 0.113 0.887 33 H 0.255 0.745 34 H 0.189 0.811 35 H 0.223 0.777 36 H 0.221 0.779 37 H 0.117 0.883 38 H 0.123 0.877 39 H 0.086 0.914 40 H 0.063 0.937 Dipole moment (debyes) X Y Z Total from point charges -3.701 14.398 -22.811 27.228 hybrid contribution -0.164 -0.633 1.004 1.199 sum -3.865 13.765 -21.807 26.076 Atomic orbital electron populations 1.22864 0.80780 1.03095 1.00334 1.88111 1.20194 1.27716 1.95157 1.22281 0.91250 0.84915 0.99456 1.21481 0.95537 0.97149 0.97832 1.19067 0.83455 0.81444 0.84570 1.90602 1.61487 1.42215 1.68790 1.90567 1.30517 1.75796 1.70119 1.21507 0.99250 0.99404 0.93680 1.21780 1.01212 0.80020 0.96938 1.47357 1.56380 1.13910 1.17191 1.15628 0.78668 0.84715 0.79424 1.90849 1.60620 1.14466 1.79839 1.42554 1.50028 1.17449 1.21233 1.17711 0.89090 0.92522 0.91341 1.21369 1.02318 0.92754 0.97759 1.21435 0.88998 1.02745 0.88561 1.22373 1.05363 0.78693 1.06664 1.27513 0.88089 0.95362 0.92654 1.25167 0.92507 0.93539 0.96626 1.87897 1.23256 1.08562 1.01179 1.87979 1.16063 1.08098 0.96367 1.21670 1.02102 0.94146 0.80319 1.21577 0.99878 0.93768 0.98544 0.89553 0.94966 0.91693 0.95639 0.89923 0.94580 0.91521 0.87792 0.88656 0.74462 0.81086 0.77685 0.77898 0.88291 0.87717 0.91388 0.93706 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 72. 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 0.03 0.77 11.01 113.37 1.25 2.02 16 2 O -0.39 -16.83 8.44 -128.71 -1.09 -17.92 16 3 C 0.10 3.81 3.89 71.98 0.28 4.09 16 4 C -0.12 -5.47 0.57 -52.90 -0.03 -5.50 16 5 C 0.48 31.43 6.80 71.24 0.48 31.92 16 6 O -0.71 -51.93 16.01 25.53 0.41 -51.52 16 7 O -0.75 -55.34 17.11 19.05 0.33 -55.01 16 8 C -0.10 -4.05 4.72 30.67 0.14 -3.91 16 9 C 0.12 3.29 5.97 86.36 0.52 3.80 16 10 N -0.61 -16.48 2.97 -836.93 -2.49 -18.97 16 11 C 0.71 18.35 8.13 179.06 1.46 19.81 16 12 O -0.58 -15.96 13.00 -3.99 -0.05 -16.01 16 13 N -0.66 -14.90 5.25 -312.14 -1.64 -16.54 16 14 C 0.20 3.98 6.56 40.07 0.26 4.25 16 15 C -0.11 -1.51 8.58 22.02 0.19 -1.32 16 16 C 0.01 0.03 9.83 21.91 0.22 0.24 16 17 C -0.11 -0.78 10.27 23.94 0.25 -0.54 16 18 C 0.19 3.80 7.36 44.12 0.32 4.12 16 19 C 0.16 3.83 7.34 44.51 0.33 4.15 16 20 N -0.45 -14.47 19.00 -42.74 -0.81 -15.28 16 21 N -0.33 -8.39 19.05 -43.27 -0.82 -9.21 16 22 C 0.14 3.90 5.95 86.36 0.51 4.42 16 23 C -0.10 -3.98 4.48 30.67 0.14 -3.84 16 24 H 0.09 2.39 8.14 -2.39 -0.02 2.37 16 25 H 0.03 0.95 8.14 -2.38 -0.02 0.93 16 26 H 0.06 1.44 8.14 -2.39 -0.02 1.42 16 27 H 0.03 1.04 8.14 -2.38 -0.02 1.02 16 28 H 0.08 2.36 4.98 -2.39 -0.01 2.35 16 29 H 0.04 1.62 8.14 -2.39 -0.02 1.60 16 30 H 0.07 2.91 7.72 -2.39 -0.02 2.89 16 31 H 0.10 2.32 6.69 -2.39 -0.02 2.31 16 32 H 0.10 2.07 5.56 -2.39 -0.01 2.05 16 33 H 0.42 8.81 6.28 -92.71 -0.58 8.23 16 34 H 0.17 2.42 5.81 -2.91 -0.02 2.40 16 35 H 0.21 -0.98 8.06 -2.91 -0.02 -1.01 16 36 H 0.20 0.00 8.06 -2.91 -0.02 -0.03 16 37 H 0.10 2.21 6.69 -2.39 -0.02 2.20 16 38 H 0.10 2.78 7.04 -2.39 -0.02 2.77 16 39 H 0.07 2.74 8.14 -2.39 -0.02 2.73 16 40 H 0.04 2.07 7.90 -2.38 -0.02 2.05 16 Total: -1.00 -99.74 325.93 -0.73 -100.46 By element: Atomic # 1 Polarization: 37.15 SS G_CDS: -0.87 Total: 36.28 kcal Atomic # 6 Polarization: 57.40 SS G_CDS: 6.31 Total: 63.71 kcal Atomic # 7 Polarization: -54.24 SS G_CDS: -5.76 Total: -60.00 kcal Atomic # 8 Polarization: -140.05 SS G_CDS: -0.40 Total: -140.46 kcal Total: -99.74 -0.73 -100.46 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. REAL300013458634.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 91.306 kcal (2) G-P(sol) polarization free energy of solvation -99.737 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -8.431 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -0.726 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -100.463 kcal (6) G-S(sol) free energy of system = (1) + (5) -9.157 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.85 seconds