Wall clock time and date at job start Mon Jan 13 2020 22:11:59 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 * 119.99817 * 2 1 4 4 C 1.50693 * 119.99956 * 179.97438 * 2 1 3 5 5 C 1.50696 * 109.63033 * 0.02562 * 4 2 1 6 6 O 1.21287 * 120.00174 * 249.80799 * 5 4 2 7 7 N 1.34769 * 120.00094 * 69.80406 * 5 4 2 8 8 C 1.46926 * 120.63056 * 353.57850 * 7 5 4 9 9 C 1.53197 * 108.77892 * 233.62740 * 8 7 5 10 10 C 1.53037 * 109.31325 * 305.37011 * 9 8 7 11 11 C 1.53040 * 109.54158 * 61.35729 * 10 9 8 12 12 C 1.52997 * 109.49643 * 178.68395 * 11 10 9 13 Xx 1.57001 * 109.47278 * 294.84039 * 12 11 10 14 13 O 1.42002 * 120.00017 * 0.02562 * 13 12 11 15 14 O 1.42004 * 120.00218 * 179.97438 * 13 12 11 16 15 C 1.46932 * 120.63305 * 173.59944 * 7 5 4 17 16 C 1.50474 * 109.79127 * 120.49368 * 4 2 1 18 17 C 1.54067 * 112.50016 * 213.95716 * 17 4 2 19 18 C 1.54067 * 112.81475 * 318.28097 * 18 17 4 20 19 C 1.50473 * 112.49548 * 318.28376 * 19 18 17 21 20 C 1.54234 * 108.52439 * 94.15485 * 20 19 18 22 21 C 1.45553 * 112.40223 * 280.01006 * 21 20 19 23 22 H 1.08999 * 109.58841 * 353.41936 * 8 7 5 24 23 H 1.09001 * 109.58742 * 113.84471 * 8 7 5 25 24 H 1.09004 * 109.49280 * 65.31493 * 9 8 7 26 25 H 1.08998 * 109.49803 * 185.40965 * 9 8 7 27 26 H 1.09002 * 109.45651 * 301.34185 * 10 9 8 28 27 H 1.08995 * 109.45973 * 181.38433 * 10 9 8 29 28 H 1.09000 * 109.51868 * 58.60971 * 11 10 9 30 29 H 1.09003 * 109.47094 * 174.84311 * 12 11 10 31 30 H 1.09000 * 109.47483 * 54.83955 * 12 11 10 32 31 H 0.96697 * 113.99982 * 179.97438 * 14 13 12 33 32 H 0.96696 * 114.00196 * 180.02562 * 15 13 12 34 33 H 1.09001 * 109.58332 * 6.58754 * 16 7 5 35 34 H 1.08998 * 109.70514 * 246.22684 * 16 7 5 36 35 H 1.09007 * 108.87318 * 334.73370 * 17 4 2 37 36 H 1.08994 * 108.87925 * 93.17140 * 17 4 2 38 37 H 1.08998 * 108.81060 * 197.41570 * 18 17 4 39 38 H 1.08994 * 108.81285 * 79.14002 * 18 17 4 40 39 H 1.09000 * 108.87313 * 197.50942 * 19 18 17 41 40 H 1.08990 * 108.87799 * 79.06135 * 19 18 17 42 41 H 1.09002 * 109.62824 * 334.43512 * 20 19 18 43 42 H 1.09001 * 109.62416 * 213.86261 * 20 19 18 44 43 H 1.08993 * 108.89665 * 159.26180 * 21 20 19 45 44 H 1.08999 * 108.89753 * 40.76393 * 21 20 19 46 45 H 1.08997 * 108.89295 * 301.18473 * 22 21 20 47 46 H 1.08995 * 108.88957 * 182.69167 * 22 21 20 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 0.0006 5 6 0.9966 -2.4532 0.0005 6 8 0.8796 -3.1498 0.9864 7 7 0.2536 -2.7058 -1.0951 8 6 0.2795 -1.7909 -2.2445 9 6 -1.1580 -1.3836 -2.5831 10 6 -2.0028 -2.6412 -2.7996 11 6 -2.0258 -3.4702 -1.5133 12 6 -2.8973 -4.7104 -1.7207 13 8 -4.7291 -2.8927 -1.9470 14 8 -5.3904 -5.2511 -2.1716 15 6 -0.5981 -3.9012 -1.1628 16 6 2.8497 -1.3876 -1.2194 17 6 2.9797 -2.8260 -1.7558 18 6 3.1533 -3.8683 -0.6345 19 6 4.0907 -3.4010 0.4458 20 6 3.2579 -2.7520 1.5702 21 6 2.8682 -1.3858 1.2538 22 1 0.8609 -0.9041 -1.9926 23 1 0.7282 -2.2933 -3.1014 24 1 -1.5748 -0.8026 -1.7603 25 1 -1.1612 -0.7821 -3.4920 26 1 -1.5712 -3.2341 -3.6060 27 1 -3.0203 -2.3539 -3.0647 28 1 -2.4347 -2.8700 -0.7005 29 1 -2.8402 -5.3465 -0.8373 30 1 -2.5416 -5.2633 -2.5901 31 1 -5.6683 -2.7203 -2.0992 32 1 -6.2752 -4.8848 -2.3054 33 1 -0.5958 -4.4066 -0.1970 34 1 -0.2219 -4.5776 -1.9302 35 1 2.4266 -0.7566 -2.0011 36 1 3.8420 -1.0145 -0.9663 37 1 3.8426 -2.8768 -2.4198 38 1 2.0844 -3.0703 -2.3273 39 1 3.5446 -4.7893 -1.0668 40 1 2.1793 -4.0749 -0.1912 41 1 4.7860 -2.6686 0.0357 42 1 4.6435 -4.2518 0.8441 43 1 3.8462 -2.7477 2.4877 44 1 2.3590 -3.3470 1.7321 45 1 3.7668 -0.7927 1.0844 46 1 2.3264 -0.9679 2.1023 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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 REAL300009850755.mol2 47 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 22:11:59 Heat of formation + Delta-G solvation = -57.842368 kcal Electronic energy + Delta-G solvation = -30335.391350 eV Core-core repulsion = 26267.378778 eV Total energy + Delta-G solvation = -4068.012573 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.196 amu Computer time = 2.16 seconds Orbital eigenvalues (eV) -41.38212 -38.47705 -37.10229 -36.10234 -34.23687 -32.42656 -31.96319 -31.59592 -31.54632 -31.35438 -30.92237 -26.66425 -26.08971 -24.53038 -24.11402 -22.21910 -21.16799 -20.31083 -19.58891 -19.15570 -18.03062 -16.19397 -15.90897 -15.44899 -15.10977 -14.97373 -14.58403 -14.45069 -14.12578 -13.89400 -13.74762 -13.40370 -13.39070 -13.27030 -13.11437 -12.84629 -12.77097 -12.59184 -12.30763 -12.08657 -11.77558 -11.58152 -11.31396 -11.06481 -10.88092 -10.74405 -10.55387 -10.50421 -10.14951 -10.00826 -9.73703 -9.59280 -9.52102 -9.51068 -8.78354 -8.51922 -8.19899 -7.80615 -7.68104 -7.20433 -4.92474 -1.31040 3.08965 3.30424 3.81263 3.96772 4.05015 4.46495 4.67146 4.95475 4.98716 5.04127 5.17619 5.19830 5.24325 5.29932 5.31926 5.48267 5.60784 5.65090 5.70738 5.74419 5.81927 5.87372 5.92788 6.01712 6.05888 6.10549 6.15423 6.22006 6.29676 6.44022 6.46451 6.55545 6.62875 6.64346 6.67226 6.75244 6.81488 6.87753 6.91203 7.01403 7.21359 7.79541 7.90713 8.08639 8.73229 10.31048 10.69492 Molecular weight = 299.20amu Principal moments of inertia in cm(-1) A = 0.019249 B = 0.005958 C = 0.005331 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1454.241121 B = 4698.504262 C = 5250.890035 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.510 3.490 3 O -0.680 6.680 4 C -0.145 4.145 5 C 0.582 3.418 6 O -0.551 6.551 7 N -0.594 5.594 8 C 0.105 3.895 9 C -0.134 4.134 10 C -0.118 4.118 11 C -0.164 4.164 12 C 0.389 3.611 13 O -0.688 6.688 14 O -0.756 6.756 15 C 0.136 3.864 16 C -0.095 4.095 17 C -0.131 4.131 18 C -0.139 4.139 19 C -0.110 4.110 20 C -0.162 4.162 21 C -0.069 4.069 22 H 0.110 0.890 23 H 0.058 0.942 24 H 0.092 0.908 25 H 0.072 0.928 26 H 0.060 0.940 27 H 0.100 0.900 28 H 0.130 0.870 29 H 0.138 0.862 30 H 0.138 0.862 31 H 0.325 0.675 32 H 0.321 0.679 33 H 0.104 0.896 34 H 0.075 0.925 35 H 0.066 0.934 36 H 0.067 0.933 37 H 0.055 0.945 38 H 0.067 0.933 39 H 0.048 0.952 40 H 0.079 0.921 41 H 0.057 0.943 42 H 0.052 0.948 43 H 0.044 0.956 44 H 0.120 0.880 45 H 0.059 0.941 46 H 0.054 0.946 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.036 -12.048 -6.310 14.187 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 -0.593 6.593 2 C 0.343 3.657 3 O -0.595 6.595 4 C -0.150 4.150 5 C 0.377 3.623 6 O -0.431 6.431 7 N -0.325 5.325 8 C -0.017 4.017 9 C -0.172 4.172 10 C -0.155 4.155 11 C -0.182 4.182 12 C 0.345 3.655 13 O -0.518 6.518 14 O -0.586 6.586 15 C 0.011 3.989 16 C -0.133 4.133 17 C -0.168 4.168 18 C -0.176 4.176 19 C -0.147 4.147 20 C -0.198 4.198 21 C -0.107 4.107 22 H 0.128 0.872 23 H 0.076 0.924 24 H 0.110 0.890 25 H 0.090 0.910 26 H 0.078 0.922 27 H 0.118 0.882 28 H 0.148 0.852 29 H 0.156 0.844 30 H 0.156 0.844 31 H 0.159 0.841 32 H 0.155 0.845 33 H 0.122 0.878 34 H 0.093 0.907 35 H 0.084 0.916 36 H 0.086 0.914 37 H 0.074 0.926 38 H 0.086 0.914 39 H 0.067 0.933 40 H 0.097 0.903 41 H 0.076 0.924 42 H 0.070 0.930 43 H 0.063 0.937 44 H 0.137 0.863 45 H 0.077 0.923 46 H 0.073 0.927 Dipole moment (debyes) X Y Z Total from point charges 5.274 -12.440 -5.563 14.612 hybrid contribution -1.488 0.321 -0.309 1.553 sum 3.786 -12.119 -5.872 13.989 Atomic orbital electron populations 1.90704 1.16949 1.89837 1.61798 1.17711 0.86154 0.84900 0.76896 1.90679 1.73939 1.32795 1.62082 1.22117 0.96253 0.99282 0.97353 1.20321 0.78974 0.82854 0.80182 1.90286 1.68267 1.51816 1.32778 1.47813 1.42827 1.23835 1.18051 1.22148 0.98195 0.94532 0.86790 1.21892 0.94826 0.97145 1.03291 1.21782 1.03455 0.96837 0.93454 1.22960 0.92657 0.97759 1.04873 1.31730 0.36348 0.93015 1.04422 1.93463 1.23882 1.36788 1.97705 1.93438 1.27516 1.39789 1.97870 1.21237 0.84424 0.89586 1.03663 1.21298 0.99895 0.95584 0.96515 1.22270 1.01647 0.94946 0.97974 1.21685 1.01842 0.97516 0.96560 1.21238 0.97682 0.99540 0.96281 1.21298 1.02754 0.98821 0.96940 1.19924 0.97909 0.96792 0.96112 0.87193 0.92362 0.88970 0.90985 0.92175 0.88155 0.85246 0.84439 0.84403 0.84106 0.84513 0.87772 0.90659 0.91575 0.91440 0.92644 0.91446 0.93313 0.90270 0.92435 0.92961 0.93736 0.86283 0.92274 0.92690 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 19. 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 -21.12 14.81 -20.23 -0.30 -21.42 16 2 C 0.51 14.84 4.97 36.00 0.18 15.02 16 3 O -0.68 -22.13 17.75 -20.23 -0.36 -22.48 16 4 C -0.14 -3.25 0.43 -157.43 -0.07 -3.32 16 5 C 0.58 11.87 2.64 -10.99 -0.03 11.85 16 6 O -0.55 -11.68 11.26 5.55 0.06 -11.62 16 7 N -0.59 -9.83 1.95 -172.76 -0.34 -10.17 16 8 C 0.11 1.73 3.48 -3.71 -0.01 1.72 16 9 C -0.13 -2.16 6.02 -26.61 -0.16 -2.32 16 10 C -0.12 -1.50 5.02 -26.69 -0.13 -1.64 16 11 C -0.16 -1.90 2.05 -90.50 -0.19 -2.09 16 12 C 0.39 3.31 9.01 37.16 0.33 3.65 16 13 O -0.69 -12.84 14.57 -57.73 -0.84 -13.68 16 14 O -0.76 -14.41 17.78 -57.73 -1.03 -15.44 16 15 C 0.14 1.55 5.73 -3.71 -0.02 1.53 16 16 C -0.10 -1.80 3.74 -27.44 -0.10 -1.90 16 17 C -0.13 -1.92 5.06 -25.62 -0.13 -2.05 16 18 C -0.14 -2.03 5.27 -27.44 -0.14 -2.18 16 19 C -0.11 -1.68 5.61 -27.35 -0.15 -1.83 16 20 C -0.16 -2.92 5.16 -29.60 -0.15 -3.07 16 21 C -0.07 -1.49 4.16 -29.59 -0.12 -1.62 16 22 H 0.11 2.25 2.89 -51.93 -0.15 2.11 16 23 H 0.06 0.75 6.77 -51.93 -0.35 0.40 16 24 H 0.09 1.93 7.23 -51.93 -0.38 1.56 16 25 H 0.07 1.05 8.14 -51.93 -0.42 0.63 16 26 H 0.06 0.58 8.14 -51.93 -0.42 0.16 16 27 H 0.10 1.51 5.88 -51.93 -0.31 1.20 16 28 H 0.13 2.03 8.03 -51.93 -0.42 1.61 16 29 H 0.14 0.68 8.14 -51.93 -0.42 0.25 16 30 H 0.14 0.57 8.14 -51.93 -0.42 0.14 16 31 H 0.32 5.51 8.90 45.56 0.41 5.92 16 32 H 0.32 5.54 8.90 45.56 0.41 5.95 16 33 H 0.10 1.18 7.00 -51.93 -0.36 0.82 16 34 H 0.08 0.56 8.14 -51.93 -0.42 0.13 16 35 H 0.07 1.29 5.75 -51.92 -0.30 0.99 16 36 H 0.07 1.27 6.63 -51.93 -0.34 0.92 16 37 H 0.05 0.71 8.14 -51.93 -0.42 0.29 16 38 H 0.07 0.92 4.42 -51.93 -0.23 0.69 16 39 H 0.05 0.61 8.14 -51.93 -0.42 0.19 16 40 H 0.08 1.28 4.10 -51.93 -0.21 1.07 16 41 H 0.06 0.87 6.98 -51.93 -0.36 0.51 16 42 H 0.05 0.70 8.14 -51.93 -0.42 0.28 16 43 H 0.04 0.74 8.14 -51.93 -0.42 0.31 16 44 H 0.12 2.35 4.23 -54.88 -0.23 2.12 16 45 H 0.06 1.24 7.47 -51.93 -0.39 0.86 16 46 H 0.05 1.30 7.96 -51.93 -0.41 0.89 16 LS Contribution 322.87 15.07 4.87 4.87 Total: -1.00 -41.93 322.87 -6.27 -48.21 By element: Atomic # 1 Polarization: 37.44 SS G_CDS: -7.44 Total: 30.00 kcal Atomic # 6 Polarization: 12.64 SS G_CDS: -0.90 Total: 11.74 kcal Atomic # 7 Polarization: -9.83 SS G_CDS: -0.34 Total: -10.17 kcal Atomic # 8 Polarization: -82.18 SS G_CDS: -2.46 Total: -84.64 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -41.93 -6.27 -48.21 kcal The number of atoms in the molecule is 46 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. REAL300009850755.mol2 47 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 -9.637 kcal (2) G-P(sol) polarization free energy of solvation -41.930 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -51.568 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.275 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.205 kcal (6) G-S(sol) free energy of system = (1) + (5) -57.842 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.16 seconds