Wall clock time and date at job start Mon Jan 13 2020 22:30:10 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 1.21924 * 120.00320 * 2 1 4 4 C 1.50701 * 119.99502 * 180.02562 * 2 1 3 5 5 C 1.50701 * 109.47112 * 86.12686 * 4 2 1 6 6 O 1.21286 * 119.99601 * 278.21888 * 5 4 2 7 7 N 1.34771 * 120.00305 * 98.22078 * 5 4 2 8 8 C 1.46892 * 120.47189 * 354.90809 * 7 5 4 9 9 C 1.53324 * 108.76728 * 124.54195 * 8 7 5 10 10 C 1.52759 * 109.10058 * 52.53368 * 9 8 7 11 11 C 1.53413 * 113.48000 * 73.23804 * 10 9 8 12 12 C 1.53838 * 86.97531 * 89.37238 * 11 10 9 13 13 C 1.52995 * 113.60741 * 139.72040 * 12 11 10 14 Xx 1.56997 * 109.47573 * 175.00338 * 13 12 11 15 14 O 1.42000 * 120.00226 * 240.00316 * 14 13 12 16 15 O 1.42005 * 119.99954 * 59.99911 * 14 13 12 17 16 C 1.53391 * 113.52670 * 171.07181 * 10 9 8 18 17 C 1.52762 * 113.00744 * 302.22020 * 10 9 8 19 18 C 1.46877 * 120.47545 * 174.93092 * 7 5 4 20 19 C 1.53004 * 109.47201 * 326.12139 * 4 2 1 21 20 C 1.54261 * 110.03133 * 297.17076 * 20 4 2 22 21 C 1.54896 * 104.19318 * 217.10420 * 21 20 4 23 22 C 1.54889 * 102.74679 * 37.94466 * 22 21 20 24 23 C 1.53879 * 110.02909 * 180.02562 * 20 4 2 25 24 H 1.09002 * 109.46697 * 206.12632 * 4 2 1 26 25 H 1.08995 * 109.59085 * 4.75586 * 8 7 5 27 26 H 1.09002 * 109.70507 * 244.39416 * 8 7 5 28 27 H 1.09000 * 109.53287 * 292.65194 * 9 8 7 29 28 H 1.09000 * 109.53609 * 172.42325 * 9 8 7 30 29 H 1.09009 * 113.62906 * 334.85327 * 11 10 9 31 30 H 1.09000 * 113.63400 * 203.89868 * 11 10 9 32 31 H 1.08999 * 113.60754 * 270.51806 * 12 11 10 33 32 H 1.09002 * 109.47053 * 55.00378 * 13 12 11 34 33 H 1.09002 * 109.47529 * 295.00685 * 13 12 11 35 34 H 0.96703 * 114.00304 * 179.97438 * 15 14 13 36 35 H 0.96693 * 113.99674 * 0.02562 * 16 14 13 37 36 H 1.09001 * 113.62926 * 156.14499 * 17 10 9 38 37 H 1.09004 * 113.62928 * 25.20016 * 17 10 9 39 38 H 1.08993 * 109.53482 * 177.66703 * 18 10 9 40 39 H 1.08997 * 109.52900 * 297.89147 * 18 10 9 41 40 H 1.08994 * 109.58862 * 355.23986 * 19 7 5 42 41 H 1.08999 * 109.58896 * 115.52886 * 19 7 5 43 42 H 1.08993 * 110.01418 * 58.61265 * 20 4 2 44 43 H 1.08998 * 110.48990 * 335.78064 * 21 20 4 45 44 H 1.08994 * 110.48929 * 98.43078 * 21 20 4 46 45 H 1.08999 * 110.75450 * 279.62749 * 22 21 20 47 46 H 1.09002 * 110.91180 * 156.32785 * 22 21 20 48 47 H 1.08999 * 110.48567 * 203.37948 * 23 22 21 49 48 H 1.09000 * 110.48811 * 80.73536 * 23 22 21 50 49 H 1.08999 * 110.02961 * 238.56973 * 24 20 4 51 50 H 1.09000 * 110.03497 * 359.95213 * 24 20 4 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 1.9726 -1.3052 -0.0006 5 6 2.1406 -1.7876 -1.4184 6 8 1.2362 -2.3793 -1.9687 7 7 3.2958 -1.5615 -2.0747 8 6 4.3554 -0.7507 -1.4602 9 6 5.6508 -1.5705 -1.4330 10 6 5.9388 -2.0970 -2.8378 11 6 6.4274 -1.0138 -3.8082 12 6 7.8529 -1.3506 -3.3379 13 6 8.8844 -1.3613 -4.4678 14 8 11.3293 -0.6100 -4.0570 15 8 10.6004 -2.7693 -3.1322 16 6 7.3207 -2.7481 -2.9764 17 6 4.8033 -2.9503 -3.4001 18 6 3.5131 -2.1219 -3.4149 19 6 1.1904 -2.3460 0.8031 20 6 1.0722 -1.8978 2.2744 21 6 1.1976 -3.2129 3.0832 22 6 2.2651 -4.0035 2.2867 23 6 1.9492 -3.6846 0.8113 24 1 2.9534 -1.1587 0.4520 25 1 4.0691 -0.4859 -0.4424 26 1 4.5094 0.1566 -2.0443 27 1 5.5371 -2.4090 -0.7459 28 1 6.4756 -0.9381 -1.1047 29 1 6.1046 -0.0081 -3.5389 30 1 6.2454 -1.2517 -4.8563 31 1 8.1766 -0.7688 -2.4748 32 1 8.8575 -0.4067 -4.9934 33 1 8.6517 -2.1664 -5.1647 34 1 12.1768 -0.8370 -3.6504 35 1 9.8500 -3.3743 -3.0560 36 1 7.3856 -3.4654 -3.7945 37 1 7.7164 -3.1372 -2.0382 38 1 5.0489 -3.2605 -4.4156 39 1 4.6640 -3.8306 -2.7726 40 1 2.6720 -2.7605 -3.6847 41 1 3.6044 -1.3124 -4.1391 42 1 0.1984 -2.4814 0.3723 43 1 1.8809 -1.2136 2.5310 44 1 0.1042 -1.4303 2.4542 45 1 0.2492 -3.7500 3.0967 46 1 1.5417 -3.0140 4.0982 47 1 2.1675 -5.0726 2.4755 48 1 3.2664 -3.6593 2.5453 49 1 1.3251 -4.4702 0.3852 50 1 2.8743 -3.5931 0.2421 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 REAL300009850809.mol2 51 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 22:30:10 Heat of formation + Delta-G solvation = -77.797169 kcal Electronic energy + Delta-G solvation = -32076.872558 eV Core-core repulsion = 27724.230921 eV Total energy + Delta-G solvation = -4352.641637 eV No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 325.212 amu Computer time = 1.57 seconds Orbital eigenvalues (eV) -41.24583 -39.60404 -37.60310 -36.49816 -35.80005 -32.38683 -32.20995 -31.85013 -31.63880 -31.30092 -30.40805 -28.20995 -28.01210 -26.55587 -25.72072 -23.58529 -23.40498 -21.20905 -20.39683 -19.81861 -19.09397 -18.26955 -17.51331 -16.75656 -16.18150 -15.71248 -15.26596 -15.20181 -14.95201 -14.81877 -14.60099 -14.46198 -14.05567 -13.83002 -13.69384 -13.65806 -13.34461 -13.11232 -13.03512 -12.87380 -12.63037 -12.39566 -12.21276 -12.15084 -11.88859 -11.67866 -11.41644 -11.32115 -10.79623 -10.72789 -10.70278 -10.58947 -10.50217 -10.41701 -10.34285 -10.26109 -10.24653 -9.95747 -9.62480 -8.95281 -8.83487 -8.29512 -7.71137 -7.59625 -7.15525 -5.46227 -1.48247 3.30517 3.38410 3.44361 3.52498 3.68490 3.88448 4.01029 4.23799 4.33556 4.66158 4.85305 4.92035 4.97043 5.03939 5.08311 5.13462 5.17958 5.19300 5.23873 5.27121 5.39602 5.42554 5.47371 5.60924 5.66795 5.73688 5.78424 5.83056 5.88506 5.90820 5.98609 6.01083 6.03736 6.12496 6.18800 6.20749 6.23491 6.29308 6.45394 6.53795 6.58984 6.69949 6.77243 6.93141 6.98015 7.24997 7.35391 7.67341 7.84781 8.84623 10.42767 10.82999 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.016385 B = 0.003367 C = 0.003192 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1708.438477 B = 8312.917589 C = 8768.920570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.673 6.673 2 C 0.510 3.490 3 O -0.693 6.693 4 C -0.170 4.170 5 C 0.544 3.456 6 O -0.543 6.543 7 N -0.618 5.618 8 C 0.108 3.892 9 C -0.115 4.115 10 C -0.070 4.070 11 C -0.103 4.103 12 C -0.170 4.170 13 C 0.315 3.685 14 O -0.644 6.644 15 O -0.705 6.705 16 C -0.129 4.129 17 C -0.115 4.115 18 C 0.111 3.889 19 C -0.055 4.055 20 C -0.111 4.111 21 C -0.124 4.124 22 C -0.122 4.122 23 C -0.119 4.119 24 H 0.081 0.919 25 H 0.104 0.896 26 H 0.067 0.933 27 H 0.075 0.925 28 H 0.078 0.922 29 H 0.097 0.903 30 H 0.096 0.904 31 H 0.137 0.863 32 H 0.137 0.863 33 H 0.129 0.871 34 H 0.343 0.657 35 H 0.304 0.696 36 H 0.093 0.907 37 H 0.088 0.912 38 H 0.074 0.926 39 H 0.073 0.927 40 H 0.090 0.910 41 H 0.060 0.940 42 H 0.085 0.915 43 H 0.061 0.939 44 H 0.069 0.931 45 H 0.063 0.937 46 H 0.060 0.940 47 H 0.057 0.943 48 H 0.060 0.940 49 H 0.058 0.942 50 H 0.052 0.948 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.858 -8.742 -6.455 15.362 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 0.343 3.657 3 O -0.610 6.610 4 C -0.193 4.193 5 C 0.334 3.666 6 O -0.420 6.420 7 N -0.353 5.353 8 C -0.015 4.015 9 C -0.153 4.153 10 C -0.071 4.071 11 C -0.140 4.140 12 C -0.188 4.188 13 C 0.268 3.732 14 O -0.476 6.476 15 O -0.527 6.527 16 C -0.167 4.167 17 C -0.153 4.153 18 C -0.012 4.012 19 C -0.074 4.074 20 C -0.149 4.149 21 C -0.162 4.162 22 C -0.159 4.159 23 C -0.156 4.156 24 H 0.099 0.901 25 H 0.122 0.878 26 H 0.085 0.915 27 H 0.094 0.906 28 H 0.097 0.903 29 H 0.116 0.884 30 H 0.114 0.886 31 H 0.154 0.846 32 H 0.155 0.845 33 H 0.147 0.853 34 H 0.178 0.822 35 H 0.135 0.865 36 H 0.112 0.888 37 H 0.106 0.894 38 H 0.092 0.908 39 H 0.092 0.908 40 H 0.109 0.891 41 H 0.078 0.922 42 H 0.104 0.896 43 H 0.080 0.920 44 H 0.088 0.912 45 H 0.082 0.918 46 H 0.079 0.921 47 H 0.076 0.924 48 H 0.079 0.921 49 H 0.077 0.923 50 H 0.071 0.929 Dipole moment (debyes) X Y Z Total from point charges 10.085 -8.061 -7.112 14.739 hybrid contribution 1.005 -0.735 0.331 1.288 sum 11.090 -8.796 -6.780 15.694 Atomic orbital electron populations 1.90659 1.17427 1.89625 1.61003 1.17690 0.86314 0.84813 0.76849 1.90648 1.73954 1.33413 1.62972 1.22940 1.01937 1.03140 0.91312 1.20605 0.80538 0.77167 0.88260 1.90587 1.39712 1.42556 1.69146 1.48030 1.16810 1.53120 1.17325 1.21775 0.85808 0.92718 1.01232 1.21818 0.98315 1.00793 0.94378 1.21465 0.94289 0.95417 0.95890 1.23306 0.87632 1.02252 1.00811 1.23956 0.91234 1.02423 1.01161 1.32016 0.46703 1.04128 0.90366 1.93353 1.30661 1.44819 1.78741 1.94047 1.32027 1.44156 1.82508 1.23308 0.95122 0.94301 1.03928 1.21861 0.94063 0.98369 1.01007 1.21431 0.97609 0.97415 0.84703 1.21317 0.99747 0.91623 0.94708 1.22306 1.02308 0.96221 0.94040 1.22506 0.98659 0.96872 0.98132 1.22334 0.98855 0.99095 0.95650 1.22253 0.99592 0.97963 0.95825 0.90143 0.87784 0.91493 0.90585 0.90323 0.88430 0.88603 0.84552 0.84502 0.85334 0.82192 0.86510 0.88820 0.89368 0.90754 0.90840 0.89115 0.92174 0.89639 0.92033 0.91237 0.91847 0.92146 0.92429 0.92108 0.92276 0.92889 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -23.44 17.09 -20.23 -0.35 -23.79 16 2 C 0.51 15.88 6.46 36.01 0.23 16.12 16 3 O -0.69 -23.10 18.00 -20.23 -0.36 -23.47 16 4 C -0.17 -4.04 1.29 -92.92 -0.12 -4.16 16 5 C 0.54 12.15 5.51 -10.99 -0.06 12.09 16 6 O -0.54 -13.66 15.77 5.55 0.09 -13.57 16 7 N -0.62 -10.46 2.94 -172.67 -0.51 -10.97 16 8 C 0.11 1.55 6.15 -3.66 -0.02 1.52 16 9 C -0.11 -1.09 5.20 -26.69 -0.14 -1.23 16 10 C -0.07 -0.48 0.76 -154.34 -0.12 -0.59 16 11 C -0.10 -0.44 6.42 -26.08 -0.17 -0.61 16 12 C -0.17 -0.73 3.81 -89.75 -0.34 -1.07 16 13 C 0.31 1.24 8.89 37.16 0.33 1.57 16 14 O -0.64 -10.32 17.78 -57.73 -1.03 -11.35 16 15 O -0.71 -11.33 17.73 -57.73 -1.02 -12.35 16 16 C -0.13 -0.63 5.54 -26.09 -0.14 -0.77 16 17 C -0.11 -0.95 5.25 -26.68 -0.14 -1.09 16 18 C 0.11 1.43 6.29 -3.67 -0.02 1.41 16 19 C -0.05 -1.19 1.86 -89.50 -0.17 -1.36 16 20 C -0.11 -2.21 5.73 -25.07 -0.14 -2.35 16 21 C -0.12 -1.90 6.91 -24.73 -0.17 -2.07 16 22 C -0.12 -1.75 6.83 -25.10 -0.17 -1.92 16 23 C -0.12 -2.05 6.00 -25.64 -0.15 -2.20 16 24 H 0.08 1.74 5.73 -51.93 -0.30 1.45 16 25 H 0.10 1.80 5.26 -51.93 -0.27 1.53 16 26 H 0.07 0.92 7.42 -51.93 -0.39 0.54 16 27 H 0.08 0.77 8.14 -51.93 -0.42 0.35 16 28 H 0.08 0.63 7.31 -51.93 -0.38 0.25 16 29 H 0.10 0.51 7.33 -51.92 -0.38 0.12 16 30 H 0.10 0.19 8.03 -51.93 -0.42 -0.22 16 31 H 0.14 0.78 7.61 -51.93 -0.39 0.38 16 32 H 0.14 0.21 8.14 -51.93 -0.42 -0.21 16 33 H 0.13 0.03 7.84 -51.93 -0.41 -0.38 16 34 H 0.34 5.16 9.20 45.56 0.42 5.58 16 35 H 0.30 3.59 7.65 45.56 0.35 3.94 16 36 H 0.09 0.29 7.85 -51.93 -0.41 -0.12 16 37 H 0.09 0.54 8.09 -51.93 -0.42 0.12 16 38 H 0.07 0.42 8.12 -51.93 -0.42 0.00 16 39 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 40 H 0.09 1.35 7.00 -51.93 -0.36 0.99 16 41 H 0.06 0.69 8.06 -51.93 -0.42 0.27 16 42 H 0.09 2.15 7.62 -51.93 -0.40 1.75 16 43 H 0.06 1.24 7.84 -51.93 -0.41 0.84 16 44 H 0.07 1.50 8.14 -51.93 -0.42 1.08 16 45 H 0.06 0.93 8.14 -51.93 -0.42 0.50 16 46 H 0.06 0.81 8.14 -51.93 -0.42 0.39 16 47 H 0.06 0.72 8.14 -51.93 -0.42 0.30 16 48 H 0.06 0.82 8.14 -51.93 -0.42 0.39 16 49 H 0.06 1.01 8.14 -51.93 -0.42 0.59 16 50 H 0.05 0.89 7.10 -51.93 -0.37 0.52 16 LS Contribution 386.51 15.07 5.82 5.82 Total: -1.00 -47.13 386.51 -8.05 -55.18 By element: Atomic # 1 Polarization: 30.39 SS G_CDS: -9.17 Total: 21.22 kcal Atomic # 6 Polarization: 14.80 SS G_CDS: -1.52 Total: 13.28 kcal Atomic # 7 Polarization: -10.46 SS G_CDS: -0.51 Total: -10.97 kcal Atomic # 8 Polarization: -81.86 SS G_CDS: -2.67 Total: -84.53 kcal Total LS contribution 5.82 Total: 5.82 kcal Total: -47.13 -8.05 -55.18 kcal The number of atoms in the molecule is 50 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. REAL300009850809.mol2 51 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 -22.621 kcal (2) G-P(sol) polarization free energy of solvation -47.128 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -69.749 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.048 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.176 kcal (6) G-S(sol) free energy of system = (1) + (5) -77.797 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.57 seconds