Wall clock time and date at job start Mon Jan 13 2020 22:44:56 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 1.21922 * 1 3 3 O 1.21923 * 120.00289 * 2 1 4 4 C 1.50704 * 119.99956 * 179.97438 * 2 1 3 5 5 C 1.50697 * 110.33315 * 297.75479 * 4 2 1 6 6 O 1.21280 * 119.99711 * 97.24996 * 5 4 2 7 7 N 1.34775 * 120.00289 * 277.24748 * 5 4 2 8 8 C 1.47133 * 125.58906 * 0.02562 * 7 5 4 9 9 C 1.54584 * 107.35910 * 180.93567 * 8 7 5 10 10 C 1.53756 * 102.74737 * 20.84805 * 9 8 7 11 11 C 1.52306 * 116.26208 * 197.34843 * 10 9 8 12 12 C 1.54049 * 86.61203 * 216.60151 * 11 10 9 13 13 C 1.52998 * 113.64060 * 138.95158 * 12 11 10 14 Xx 1.57003 * 109.47106 * 87.16605 * 13 12 11 15 14 O 1.42002 * 119.99528 * 0.02562 * 14 13 12 16 15 O 1.41995 * 120.00356 * 180.02562 * 14 13 12 17 16 C 1.52302 * 116.26053 * 95.00375 * 10 9 8 18 17 C 1.47698 * 125.59480 * 179.71908 * 7 5 4 19 18 C 1.54477 * 110.36871 * 60.00743 * 4 2 1 20 19 C 1.54507 * 104.06510 * 142.80899 * 19 4 2 21 20 C 1.54483 * 104.06211 * 359.97438 * 20 19 4 22 21 O 1.44428 * 104.89902 * 335.96812 * 21 20 19 23 22 H 1.08998 * 109.86930 * 300.37950 * 8 7 5 24 23 H 1.08998 * 109.86578 * 61.49382 * 8 7 5 25 24 H 1.08992 * 110.75712 * 139.15903 * 9 8 7 26 25 H 1.08999 * 110.75711 * 262.35375 * 9 8 7 27 26 H 1.09005 * 113.69019 * 331.02757 * 11 10 9 28 27 H 1.09002 * 113.69670 * 102.17232 * 11 10 9 29 28 H 1.09000 * 113.56717 * 269.70112 * 12 11 10 30 29 H 1.08998 * 109.47658 * 207.16465 * 13 12 11 31 30 H 1.08998 * 109.47121 * 327.17024 * 13 12 11 32 31 H 0.96703 * 114.00000 * 179.97438 * 15 14 13 33 32 H 0.96701 * 114.00354 * 180.02562 * 16 14 13 34 33 H 1.09003 * 113.69200 * 257.83225 * 17 10 9 35 34 H 1.09004 * 113.69104 * 28.97146 * 17 10 9 36 35 H 1.08993 * 110.39851 * 276.24020 * 18 7 5 37 36 H 1.09002 * 110.39670 * 38.63519 * 18 7 5 38 37 H 1.09000 * 110.51486 * 24.16342 * 19 4 2 39 38 H 1.09000 * 110.62726 * 261.50960 * 19 4 2 40 39 H 1.09005 * 110.51421 * 241.35469 * 20 19 4 41 40 H 1.09001 * 110.51335 * 118.64380 * 20 19 4 42 41 H 1.09002 * 110.37322 * 94.85326 * 21 20 19 43 42 H 1.08999 * 110.37312 * 217.08002 * 21 20 19 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.6647 -2.0871 1.2514 6 8 0.8229 -2.9599 1.2290 7 7 2.3246 -1.8166 2.3950 8 6 3.3642 -0.7887 2.5611 9 6 3.8492 -0.8561 4.0273 10 6 3.4289 -2.2706 4.4591 11 6 3.3854 -2.5324 5.9589 12 6 3.9060 -3.9456 5.6348 13 6 4.9705 -4.4466 6.6130 14 8 2.8555 -5.2189 7.8941 15 8 5.0572 -5.6882 8.8849 16 6 4.4906 -3.3557 4.3373 17 6 2.1183 -2.4989 3.6886 18 6 1.6146 -2.1333 -1.2533 19 6 2.9466 -2.8078 -1.6508 20 6 3.9522 -2.3068 -0.5904 21 8 3.3955 -1.0643 -0.1086 22 1 4.1959 -0.9906 1.8861 23 1 2.9472 0.1968 2.3537 24 1 4.9317 -0.7413 4.0817 25 1 3.3511 -0.0999 4.6341 26 1 4.0893 -1.9267 6.5298 27 1 2.3786 -2.5216 6.3765 28 1 3.1129 -4.6736 5.4639 29 1 5.6177 -5.1645 6.1093 30 1 5.5663 -3.6042 6.9643 31 1 2.5182 -5.6633 8.6840 32 1 4.5390 -6.0940 9.5934 33 1 4.3617 -3.9989 3.4668 34 1 5.5100 -2.9851 4.4452 35 1 1.2782 -2.0549 4.2225 36 1 1.9503 -3.5646 3.5334 37 1 1.2626 -1.4822 -2.0534 38 1 0.8621 -2.8850 -1.0150 39 1 3.2532 -2.4901 -2.6475 40 1 2.8534 -3.8929 -1.6067 41 1 4.0350 -3.0266 0.2239 42 1 4.9281 -2.1347 -1.0444 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300009850851.mol2 43 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 22:44:56 Heat of formation + Delta-G solvation = -92.009695 kcal Electronic energy + Delta-G solvation = -28306.953257 eV Core-core repulsion = 24101.625983 eV Total energy + Delta-G solvation = -4205.327274 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.164 amu Computer time = 0.85 seconds Orbital eigenvalues (eV) -41.17934 -39.85998 -37.56748 -36.59340 -35.95624 -32.50621 -31.79805 -31.49473 -31.15472 -31.06778 -29.43642 -29.04182 -26.79193 -26.50233 -23.94508 -22.80793 -21.06387 -20.90835 -19.89638 -18.93951 -18.05649 -16.73106 -16.20255 -15.97570 -15.77900 -15.38330 -14.89970 -14.82710 -14.52503 -14.34835 -13.91348 -13.67271 -13.53536 -13.40193 -13.09453 -12.98019 -12.91589 -12.65854 -12.56450 -12.50001 -12.13984 -11.97473 -11.43559 -11.27082 -11.11749 -11.05110 -10.90580 -10.72326 -10.60705 -10.35245 -9.95612 -9.89777 -9.78864 -8.89542 -8.77749 -8.24857 -7.82944 -7.70774 -7.26282 -5.15752 -1.52218 3.14599 3.30349 3.35353 3.48822 3.66751 3.83031 4.02123 4.11475 4.30756 4.43480 4.72453 4.81753 4.98187 5.03768 5.08532 5.14679 5.16699 5.21704 5.30501 5.35733 5.50645 5.56576 5.61432 5.64587 5.71209 5.84465 5.85988 5.92729 5.98581 6.07020 6.21238 6.28318 6.30477 6.39605 6.54480 6.69223 6.72458 7.31425 7.66627 7.85020 7.90206 8.69889 10.25061 10.70126 Molecular weight = 299.16amu Principal moments of inertia in cm(-1) A = 0.023740 B = 0.004153 C = 0.004065 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1179.165650 B = 6741.233441 C = 6886.079170 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.672 6.672 2 C 0.519 3.481 3 O -0.662 6.662 4 C 0.023 3.977 5 C 0.544 3.456 6 O -0.541 6.541 7 N -0.614 5.614 8 C 0.104 3.896 9 C -0.117 4.117 10 C -0.094 4.094 11 C -0.111 4.111 12 C -0.171 4.171 13 C 0.389 3.611 14 O -0.705 6.705 15 O -0.746 6.746 16 C -0.086 4.086 17 C 0.129 3.871 18 C -0.117 4.117 19 C -0.153 4.153 20 C 0.032 3.968 21 O -0.329 6.329 22 H 0.082 0.918 23 H 0.080 0.920 24 H 0.083 0.917 25 H 0.083 0.917 26 H 0.097 0.903 27 H 0.092 0.908 28 H 0.145 0.855 29 H 0.136 0.864 30 H 0.138 0.862 31 H 0.326 0.674 32 H 0.325 0.675 33 H 0.098 0.902 34 H 0.101 0.899 35 H 0.073 0.927 36 H 0.077 0.923 37 H 0.078 0.922 38 H 0.089 0.911 39 H 0.073 0.927 40 H 0.070 0.930 41 H 0.046 0.954 42 H 0.087 0.913 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.801 -7.936 6.947 17.370 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 -0.587 6.587 2 C 0.350 3.650 3 O -0.576 6.576 4 C -0.023 4.023 5 C 0.333 3.667 6 O -0.418 6.418 7 N -0.350 5.350 8 C -0.018 4.018 9 C -0.154 4.154 10 C -0.095 4.095 11 C -0.149 4.149 12 C -0.189 4.189 13 C 0.346 3.654 14 O -0.536 6.536 15 O -0.577 6.577 16 C -0.123 4.123 17 C 0.006 3.994 18 C -0.155 4.155 19 C -0.191 4.191 20 C -0.045 4.045 21 O -0.247 6.247 22 H 0.100 0.900 23 H 0.099 0.901 24 H 0.101 0.899 25 H 0.102 0.898 26 H 0.116 0.884 27 H 0.110 0.890 28 H 0.163 0.837 29 H 0.154 0.846 30 H 0.156 0.844 31 H 0.160 0.840 32 H 0.158 0.842 33 H 0.117 0.883 34 H 0.119 0.881 35 H 0.091 0.909 36 H 0.095 0.905 37 H 0.097 0.903 38 H 0.108 0.892 39 H 0.091 0.909 40 H 0.089 0.911 41 H 0.064 0.936 42 H 0.105 0.895 Dipole moment (debyes) X Y Z Total from point charges 13.895 -7.141 5.675 16.621 hybrid contribution -0.680 -1.387 1.385 2.074 sum 13.215 -8.528 7.059 17.239 Atomic orbital electron populations 1.90746 1.16592 1.89017 1.62307 1.17488 0.85815 0.84315 0.77404 1.90675 1.73728 1.32115 1.61034 1.24438 0.83662 1.02640 0.91526 1.20664 0.79892 0.82125 0.83972 1.90593 1.33056 1.32995 1.85140 1.48416 1.40198 1.37647 1.08722 1.22193 0.91434 0.93066 0.95156 1.22529 1.01554 0.94851 0.96505 1.21902 0.95868 0.95776 0.95936 1.22920 1.04389 0.92658 0.94915 1.24183 1.01414 1.00036 0.93235 1.32026 0.85323 0.90379 0.57678 1.93471 1.37032 1.82264 1.40789 1.93420 1.35461 1.83263 1.45543 1.23048 0.99656 0.96874 0.92707 1.21758 0.94897 0.98521 0.84208 1.22588 0.97448 0.99083 0.96396 1.22957 0.95877 1.00416 0.99856 1.23430 0.97691 0.87878 0.95547 1.89380 1.18609 1.30735 1.86004 0.89978 0.90123 0.89860 0.89833 0.88436 0.88957 0.83722 0.84590 0.84410 0.84019 0.84159 0.88349 0.88068 0.90859 0.90459 0.90313 0.89211 0.90850 0.91117 0.93567 0.89465 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.67 -23.83 17.83 -20.23 -0.36 -24.19 16 2 C 0.52 16.63 6.69 36.01 0.24 16.87 16 3 O -0.66 -22.67 17.45 -26.43 -0.46 -23.13 16 4 C 0.02 0.57 0.72 -92.15 -0.07 0.50 16 5 C 0.54 12.84 6.13 -10.99 -0.07 12.78 16 6 O -0.54 -13.81 15.91 5.56 0.09 -13.72 16 7 N -0.61 -11.53 3.34 -170.78 -0.57 -12.10 16 8 C 0.10 1.70 5.84 -2.86 -0.02 1.68 16 9 C -0.12 -1.18 6.34 -25.51 -0.16 -1.34 16 10 C -0.09 -0.84 0.92 -154.49 -0.14 -0.98 16 11 C -0.11 -0.79 7.00 -26.54 -0.19 -0.97 16 12 C -0.17 -1.00 3.22 -89.57 -0.29 -1.29 16 13 C 0.39 1.81 9.53 37.16 0.35 2.17 16 14 O -0.71 -11.22 16.53 -57.73 -0.95 -12.18 16 15 O -0.75 -12.43 17.78 -57.73 -1.03 -13.46 16 16 C -0.09 -0.44 6.96 -26.54 -0.18 -0.63 16 17 C 0.13 1.84 6.18 -3.00 -0.02 1.82 16 18 C -0.12 -2.61 6.04 -25.17 -0.15 -2.76 16 19 C -0.15 -2.56 7.09 -25.16 -0.18 -2.74 16 20 C 0.03 0.53 7.24 37.94 0.27 0.80 16 21 O -0.33 -7.28 7.87 -54.32 -0.43 -7.70 16 22 H 0.08 1.31 6.51 -51.93 -0.34 0.97 16 23 H 0.08 1.66 8.14 -51.93 -0.42 1.24 16 24 H 0.08 0.59 7.99 -51.93 -0.42 0.18 16 25 H 0.08 0.85 8.14 -51.93 -0.42 0.42 16 26 H 0.10 0.47 7.90 -51.93 -0.41 0.06 16 27 H 0.09 0.85 8.12 -51.93 -0.42 0.43 16 28 H 0.15 1.20 7.73 -51.93 -0.40 0.80 16 29 H 0.14 0.14 8.14 -51.93 -0.42 -0.29 16 30 H 0.14 0.14 7.85 -51.93 -0.41 -0.27 16 31 H 0.33 4.75 8.90 45.56 0.41 5.15 16 32 H 0.32 4.85 8.90 45.56 0.41 5.26 16 33 H 0.10 0.60 8.13 -51.93 -0.42 0.17 16 34 H 0.10 0.20 8.01 -51.93 -0.42 -0.21 16 35 H 0.07 1.11 8.14 -51.93 -0.42 0.69 16 36 H 0.08 1.10 8.00 -51.93 -0.42 0.68 16 37 H 0.08 1.82 7.86 -51.93 -0.41 1.41 16 38 H 0.09 2.04 6.85 -51.93 -0.36 1.68 16 39 H 0.07 1.09 8.14 -51.93 -0.42 0.67 16 40 H 0.07 1.02 8.14 -51.93 -0.42 0.60 16 41 H 0.05 0.70 7.93 -51.93 -0.41 0.29 16 42 H 0.09 1.18 8.14 -51.93 -0.42 0.75 16 LS Contribution 344.32 15.07 5.19 5.19 Total: -1.00 -48.59 344.32 -6.09 -54.68 By element: Atomic # 1 Polarization: 27.66 SS G_CDS: -6.97 Total: 20.69 kcal Atomic # 6 Polarization: 26.51 SS G_CDS: -0.59 Total: 25.92 kcal Atomic # 7 Polarization: -11.53 SS G_CDS: -0.57 Total: -12.10 kcal Atomic # 8 Polarization: -91.23 SS G_CDS: -3.14 Total: -94.37 kcal Total LS contribution 5.19 Total: 5.19 kcal Total: -48.59 -6.09 -54.68 kcal The number of atoms in the molecule is 42 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. REAL300009850851.mol2 43 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 -37.329 kcal (2) G-P(sol) polarization free energy of solvation -48.592 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -85.921 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.088 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.681 kcal (6) G-S(sol) free energy of system = (1) + (5) -92.010 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.85 seconds