Wall clock time and date at job start Mon Jan 13 2020 21:50:19 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 1.21925 * 1 3 3 O 1.21923 * 120.00280 * 2 1 4 4 C 1.50705 * 119.99553 * 179.97438 * 2 1 3 5 5 C 1.50701 * 110.35354 * 124.94778 * 4 2 1 6 6 O 1.21285 * 119.99957 * 120.70056 * 5 4 2 7 7 N 1.34774 * 120.00075 * 300.69500 * 5 4 2 8 8 C 1.39671 * 120.00422 * 184.53993 * 7 5 4 9 9 C 1.37843 * 119.65175 * 145.02875 * 8 7 5 10 10 C 1.40295 * 119.56242 * 180.18827 * 9 8 7 11 11 C 1.40772 * 120.95809 * 179.83772 * 10 9 8 12 12 C 1.35720 * 119.99341 * 179.74418 * 11 10 9 13 13 C 1.40473 * 120.83935 * 0.02562 * 12 11 10 14 Xx 1.57002 * 119.71416 * 180.02562 * 13 12 11 15 14 O 1.42008 * 119.99558 * 179.97438 * 14 13 12 16 15 O 1.41995 * 120.00139 * 359.97332 * 14 13 12 17 16 C 1.38430 * 120.56685 * 359.97368 * 13 12 11 18 17 C 1.40175 * 119.50076 * 0.02863 * 17 13 12 19 18 C 1.40760 * 120.99954 * 180.02562 * 18 17 13 20 19 C 1.35867 * 119.90872 * 179.97438 * 19 18 17 21 20 C 1.54575 * 110.40223 * 2.62066 * 4 2 1 22 21 C 1.55924 * 104.64358 * 241.09043 * 21 4 2 23 22 C 1.55924 * 104.49941 * 70.27823 * 22 21 4 24 23 C 1.54796 * 104.68376 * 289.78252 * 23 22 21 25 24 C 1.55928 * 104.62689 * 359.95419 * 24 23 22 26 25 C 1.56952 * 100.65068 * 326.22300 * 22 21 4 27 26 H 0.97005 * 119.99939 * 4.54900 * 7 5 4 28 27 H 1.07995 * 120.21671 * 359.75008 * 9 8 7 29 28 H 1.08002 * 120.00429 * 359.71994 * 11 10 9 30 29 H 1.07998 * 119.58163 * 179.97438 * 12 11 10 31 30 H 0.96704 * 113.99219 * 179.97438 * 15 14 13 32 31 H 0.96699 * 113.99942 * 180.02562 * 16 14 13 33 32 H 1.07999 * 120.24919 * 179.97438 * 17 13 12 34 33 H 1.08006 * 120.04734 * 359.95085 * 19 18 17 35 34 H 1.07998 * 119.56096 * 179.97438 * 20 19 18 36 35 H 1.08999 * 110.40691 * 359.88069 * 21 4 2 37 36 H 1.08999 * 110.40376 * 122.29953 * 21 4 2 38 37 H 1.09006 * 115.92425 * 199.97501 * 22 21 4 39 38 H 1.08997 * 110.40307 * 48.51344 * 23 22 21 40 39 H 1.09001 * 110.40100 * 170.93290 * 23 22 21 41 40 H 1.09001 * 110.46730 * 241.14546 * 24 23 22 42 41 H 1.09006 * 110.46410 * 118.76272 * 24 23 22 43 42 H 1.08991 * 116.53597 * 199.54309 * 25 24 23 44 43 H 1.08995 * 112.02727 * 170.30790 * 26 22 21 45 44 H 1.09004 * 112.02357 * 296.75271 * 26 22 21 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 -1.3052 0.0006 5 6 2.9357 -1.3550 -1.1575 6 8 4.1232 -1.4936 -0.9533 7 7 2.4774 -1.2458 -2.4202 8 6 3.3560 -1.3868 -3.4968 9 6 2.9184 -1.9816 -4.6607 10 6 3.8037 -2.1258 -5.7396 11 6 3.3889 -2.7318 -6.9406 12 6 4.2602 -2.8565 -7.9737 13 6 5.5798 -2.3877 -7.8635 14 8 7.9005 -2.0727 -8.9707 15 8 6.1218 -3.1597 -10.2762 16 6 6.0183 -1.7871 -6.6959 17 6 5.1343 -1.6485 -5.6168 18 6 5.5466 -1.0424 -4.4152 19 6 4.6712 -0.9191 -3.3835 20 6 0.9886 -2.4955 -0.0651 21 6 1.2471 -3.2936 1.2492 22 6 0.6838 -2.3784 2.3789 23 6 1.6678 -1.1852 2.4444 24 6 2.7335 -1.4930 1.3486 25 6 2.7889 -3.0625 1.4304 26 1 1.5373 -1.0692 -2.5814 27 1 1.9029 -2.3407 -4.7392 28 1 2.3777 -3.0978 -7.0397 29 1 3.9351 -3.3229 -8.8919 30 1 8.4312 -2.2142 -9.7667 31 1 6.7987 -3.2118 -10.9647 32 1 7.0340 -1.4288 -6.6166 33 1 6.5576 -0.6762 -4.3132 34 1 4.9936 -0.4535 -2.4639 35 1 -0.0402 -2.1368 -0.0957 36 1 1.2014 -3.1168 -0.9351 37 1 0.9121 -4.3309 1.2505 38 1 -0.3168 -2.0304 2.1225 39 1 0.6695 -2.9125 3.3290 40 1 2.1373 -1.1319 3.4267 41 1 1.1508 -0.2521 2.2202 42 1 3.6859 -0.9701 1.4351 43 1 3.1427 -3.4087 2.4015 44 1 3.3659 -3.4955 0.6133 There are 65 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 65 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 REAL300009850693.mol2 45 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 21:50:19 Heat of formation + Delta-G solvation = -0.967960 kcal Electronic energy + Delta-G solvation = -31659.481387 eV Core-core repulsion = 27162.964948 eV Total energy + Delta-G solvation = -4496.516440 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 341.149 amu Computer time = 5.47 seconds Orbital eigenvalues (eV) -41.30876 -40.62703 -38.85469 -36.71830 -36.63921 -34.44783 -33.03649 -32.58800 -31.98159 -31.41920 -30.78173 -30.16443 -28.85990 -28.60516 -27.23030 -23.99580 -23.71451 -22.62637 -22.33496 -20.76938 -19.71776 -19.30960 -18.14790 -18.04861 -17.14165 -16.61844 -16.22996 -15.78402 -15.32452 -15.16553 -14.95949 -14.78779 -14.54693 -14.36770 -14.16001 -14.05077 -13.82345 -13.50088 -13.18239 -13.07290 -12.93118 -12.79057 -12.57546 -12.11719 -11.93149 -11.75437 -11.48165 -11.02673 -10.82561 -10.77794 -10.53957 -10.41024 -10.33234 -10.20400 -10.06756 -10.04774 -10.02770 -9.75278 -9.25683 -8.93874 -8.82615 -8.14237 -7.88698 -7.83051 -7.35537 -5.29861 -1.99520 -0.22236 0.24134 1.38804 2.20064 2.97188 3.14381 3.54066 3.80063 3.95885 4.14427 4.22880 4.51609 4.60652 4.72047 4.87788 4.95764 5.02505 5.07753 5.15582 5.19374 5.26142 5.40309 5.51700 5.53902 5.68093 5.69203 5.78384 5.80311 5.82321 5.90354 5.99338 6.00244 6.01780 6.07960 6.18394 6.22267 6.27184 6.27376 6.50913 6.56232 6.66416 6.68471 6.73528 6.82506 6.94027 7.05013 7.49067 7.49606 7.66918 8.37512 10.19286 10.59337 Molecular weight = 341.15amu Principal moments of inertia in cm(-1) A = 0.023254 B = 0.002586 C = 0.002568 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1203.794372 B =10822.941695 C =10898.706930 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.514 3.486 3 O -0.681 6.681 4 C -0.152 4.152 5 C 0.558 3.442 6 O -0.527 6.527 7 N -0.675 5.675 8 C 0.203 3.797 9 C -0.156 4.156 10 C -0.027 4.027 11 C -0.057 4.057 12 C -0.114 4.114 13 C 0.316 3.684 14 O -0.686 6.686 15 O -0.686 6.686 16 C -0.076 4.076 17 C -0.042 4.042 18 C -0.078 4.078 19 C -0.095 4.095 20 C -0.102 4.102 21 C -0.106 4.106 22 C -0.113 4.113 23 C -0.123 4.123 24 C -0.054 4.054 25 C -0.126 4.126 26 H 0.420 0.580 27 H 0.144 0.856 28 H 0.170 0.830 29 H 0.170 0.830 30 H 0.329 0.671 31 H 0.329 0.671 32 H 0.176 0.824 33 H 0.145 0.855 34 H 0.158 0.842 35 H 0.099 0.901 36 H 0.047 0.953 37 H 0.092 0.908 38 H 0.070 0.930 39 H 0.053 0.947 40 H 0.055 0.945 41 H 0.078 0.922 42 H 0.100 0.900 43 H 0.064 0.936 44 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.767 -8.792 -5.425 10.481 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 -0.591 6.591 2 C 0.347 3.653 3 O -0.596 6.596 4 C -0.158 4.158 5 C 0.349 3.651 6 O -0.403 6.403 7 N -0.318 5.318 8 C 0.106 3.894 9 C -0.178 4.178 10 C -0.027 4.027 11 C -0.074 4.074 12 C -0.132 4.132 13 C 0.307 3.693 14 O -0.516 6.516 15 O -0.516 6.516 16 C -0.094 4.094 17 C -0.043 4.043 18 C -0.097 4.097 19 C -0.114 4.114 20 C -0.140 4.140 21 C -0.124 4.124 22 C -0.150 4.150 23 C -0.161 4.161 24 C -0.073 4.073 25 C -0.163 4.163 26 H 0.257 0.743 27 H 0.162 0.838 28 H 0.187 0.813 29 H 0.188 0.812 30 H 0.164 0.836 31 H 0.163 0.837 32 H 0.193 0.807 33 H 0.163 0.837 34 H 0.175 0.825 35 H 0.117 0.883 36 H 0.066 0.934 37 H 0.111 0.889 38 H 0.088 0.912 39 H 0.072 0.928 40 H 0.074 0.926 41 H 0.097 0.903 42 H 0.118 0.882 43 H 0.083 0.917 44 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 1.392 -8.354 -3.981 9.358 hybrid contribution 1.295 -0.392 -2.017 2.429 sum 2.687 -8.745 -5.998 10.940 Atomic orbital electron populations 1.90647 1.17101 1.89058 1.62301 1.17594 0.86094 0.84845 0.76757 1.90715 1.73969 1.33225 1.61705 1.23456 0.96241 1.03859 0.92204 1.20848 0.89437 0.71999 0.82850 1.90566 1.17081 1.47972 1.84667 1.43853 1.12551 1.70645 1.04779 1.18069 0.90990 0.92686 0.87683 1.20857 1.00824 1.03509 0.92562 1.18028 0.92712 0.97506 0.94494 1.20973 0.98931 0.98607 0.88939 1.21027 0.87540 1.02363 1.02270 1.28237 0.73001 1.05349 0.62735 1.93508 1.37467 1.86453 1.34147 1.93511 1.34000 1.86784 1.37258 1.21733 1.03382 0.97540 0.86711 1.17610 0.91428 1.02932 0.92360 1.20919 1.00669 0.97840 0.90254 1.21386 0.92173 0.97658 1.00184 1.22632 1.01424 0.93758 0.96182 1.23550 0.95650 0.97394 0.95834 1.22563 0.99638 0.95731 0.97076 1.22665 0.96467 0.99522 0.97431 1.23159 0.97153 0.94856 0.92110 1.23683 0.95687 0.96349 1.00576 0.74289 0.83783 0.81315 0.81245 0.83616 0.83689 0.80723 0.83736 0.82458 0.88291 0.93411 0.88940 0.91155 0.92844 0.92578 0.90294 0.88207 0.91725 0.91789 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 63. 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 -0.68 -20.14 16.06 -20.23 -0.32 -20.47 16 2 C 0.51 14.25 4.39 36.01 0.16 14.40 16 3 O -0.68 -21.66 17.80 -20.23 -0.36 -22.02 16 4 C -0.15 -3.29 0.47 -154.42 -0.07 -3.37 16 5 C 0.56 11.26 5.73 -10.99 -0.06 11.20 16 6 O -0.53 -11.02 13.00 5.55 0.07 -10.95 16 7 N -0.67 -11.34 5.18 -9.88 -0.05 -11.39 16 8 C 0.20 2.84 6.28 -83.75 -0.53 2.31 16 9 C -0.16 -1.62 9.69 -38.95 -0.38 -2.00 16 10 C -0.03 -0.25 5.74 -106.77 -0.61 -0.87 16 11 C -0.06 -0.40 9.73 -39.53 -0.38 -0.79 16 12 C -0.11 -1.02 9.65 -39.64 -0.38 -1.40 16 13 C 0.32 3.76 9.78 -38.67 -0.38 3.38 16 14 O -0.69 -12.27 17.19 -57.73 -0.99 -13.26 16 15 O -0.69 -12.06 17.20 -57.73 -0.99 -13.05 16 16 C -0.08 -0.79 9.49 -38.78 -0.37 -1.16 16 17 C -0.04 -0.43 5.74 -106.82 -0.61 -1.05 16 18 C -0.08 -0.85 9.74 -39.48 -0.38 -1.23 16 19 C -0.09 -1.32 8.59 -39.75 -0.34 -1.66 16 20 C -0.10 -1.89 5.40 -24.34 -0.13 -2.02 16 21 C -0.11 -1.70 5.19 -85.35 -0.44 -2.14 16 22 C -0.11 -1.91 6.21 -24.22 -0.15 -2.06 16 23 C -0.12 -2.43 6.01 -24.22 -0.15 -2.57 16 24 C -0.05 -1.09 3.83 -85.17 -0.33 -1.42 16 25 C -0.13 -2.08 6.29 -22.27 -0.14 -2.22 16 26 H 0.42 6.76 8.64 -40.82 -0.35 6.40 16 27 H 0.14 1.13 8.06 -52.49 -0.42 0.71 16 28 H 0.17 0.62 8.06 -52.49 -0.42 0.20 16 29 H 0.17 1.40 7.73 -52.49 -0.41 1.00 16 30 H 0.33 4.93 8.90 45.56 0.41 5.34 16 31 H 0.33 4.85 8.90 45.56 0.41 5.26 16 32 H 0.18 1.73 7.73 -52.49 -0.41 1.33 16 33 H 0.14 1.21 8.06 -52.48 -0.42 0.78 16 34 H 0.16 2.55 6.18 -52.49 -0.32 2.23 16 35 H 0.10 2.03 6.17 -51.93 -0.32 1.70 16 36 H 0.05 0.77 7.70 -51.93 -0.40 0.37 16 37 H 0.09 1.23 8.14 -51.93 -0.42 0.81 16 38 H 0.07 1.29 7.83 -51.93 -0.41 0.89 16 39 H 0.05 0.76 8.14 -51.93 -0.42 0.34 16 40 H 0.06 0.96 8.14 -51.93 -0.42 0.53 16 41 H 0.08 1.88 6.16 -51.93 -0.32 1.57 16 42 H 0.10 2.13 7.81 -51.93 -0.41 1.72 16 43 H 0.06 0.95 8.14 -51.93 -0.42 0.53 16 44 H 0.06 1.08 7.72 -51.93 -0.40 0.68 16 LS Contribution 362.60 15.07 5.46 5.46 Total: -1.00 -39.17 362.60 -8.76 -47.93 By element: Atomic # 1 Polarization: 38.28 SS G_CDS: -5.89 Total: 32.39 kcal Atomic # 6 Polarization: 11.04 SS G_CDS: -5.68 Total: 5.35 kcal Atomic # 7 Polarization: -11.34 SS G_CDS: -0.05 Total: -11.39 kcal Atomic # 8 Polarization: -77.15 SS G_CDS: -2.60 Total: -79.75 kcal Total LS contribution 5.46 Total: 5.46 kcal Total: -39.17 -8.76 -47.93 kcal The number of atoms in the molecule is 44 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. REAL300009850693.mol2 45 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 46.964 kcal (2) G-P(sol) polarization free energy of solvation -39.172 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 7.791 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.759 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.932 kcal (6) G-S(sol) free energy of system = (1) + (5) -0.968 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.47 seconds