Wall clock time and date at job start Mon Jan 13 2020 19:18:26 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 C 2 2 C 1.52997 * 1 3 3 C 1.53000 * 109.47060 * 2 1 4 4 C 1.53006 * 109.46846 * 185.00166 * 3 2 1 5 5 C 1.53000 * 109.46846 * 179.97438 * 4 3 2 6 6 N 1.46504 * 109.47054 * 304.99656 * 3 2 1 7 7 C 1.34773 * 120.00016 * 300.00122 * 6 3 2 8 8 O 1.21281 * 120.00106 * 0.02562 * 7 6 3 9 9 C 1.50705 * 120.00127 * 179.97438 * 7 6 3 10 10 C 1.52992 * 109.47177 * 180.02562 * 9 7 6 11 11 C 1.50705 * 109.47177 * 180.02562 * 10 9 7 12 12 C 1.38057 * 120.14904 * 265.00972 * 11 10 9 13 13 C 1.38398 * 120.05961 * 179.97438 * 12 11 10 14 14 C 1.38359 * 120.37868 * 359.97438 * 13 12 11 15 15 C 1.37977 * 120.07654 * 359.97438 * 14 13 12 16 16 C 1.39101 * 120.14062 * 84.72455 * 11 10 9 17 Xx 1.57029 * 132.96779 * 0.59593 * 16 11 10 18 17 O 1.41997 * 126.48392 * 359.40538 * 17 16 11 19 18 O 1.42104 * 107.03716 * 179.59287 * 17 16 11 20 19 C 1.42665 * 108.78777 * 359.81525 * 19 17 16 21 20 C 1.50697 * 109.47204 * 65.00067 * 3 2 1 22 21 N 1.32100 * 126.53798 * 4.68413 * 21 3 2 23 22 N 1.28942 * 107.64357 * 179.87287 * 22 21 3 24 23 N 1.28787 * 108.89060 * 0.40009 * 23 22 21 25 24 N 1.28944 * 108.89486 * 359.74599 * 24 23 22 26 25 H 1.09002 * 109.47153 * 300.00319 * 1 2 3 27 26 H 1.08998 * 109.47533 * 59.99948 * 1 2 3 28 27 H 1.08996 * 109.47853 * 180.02562 * 1 2 3 29 28 H 1.09002 * 109.47153 * 239.99681 * 2 1 3 30 29 H 1.09001 * 109.46832 * 119.99872 * 2 1 3 31 30 H 1.09002 * 109.46824 * 299.99583 * 4 3 2 32 31 H 1.09001 * 109.47241 * 59.99481 * 4 3 2 33 32 H 1.09002 * 109.46642 * 179.97438 * 5 4 3 34 33 H 1.09002 * 109.47069 * 299.99434 * 5 4 3 35 34 H 1.09001 * 109.47624 * 59.99715 * 5 4 3 36 35 H 0.97001 * 119.99663 * 120.00133 * 6 3 2 37 36 H 1.09002 * 109.47315 * 300.00852 * 9 7 6 38 37 H 1.09004 * 109.46685 * 60.00374 * 9 7 6 39 38 H 1.08998 * 109.47793 * 300.00121 * 10 9 7 40 39 H 1.09000 * 109.47139 * 60.01036 * 10 9 7 41 40 H 1.07998 * 119.97206 * 359.97438 * 12 11 10 42 41 H 1.07999 * 119.80735 * 180.02562 * 13 12 11 43 42 H 1.08001 * 119.96593 * 180.02562 * 14 13 12 44 43 H 0.96691 * 114.00366 * 180.19920 * 18 17 16 45 44 H 1.08997 * 109.50050 * 240.01239 * 20 19 17 46 45 H 1.09002 * 109.46868 * 119.96070 * 20 19 17 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 3.5648 1.4443 -0.1258 5 6 4.0748 2.8868 -0.1264 6 7 1.4558 2.1670 -1.1315 7 6 1.6792 1.7426 -2.3910 8 8 2.3635 0.7607 -2.5878 9 6 1.0779 2.4875 -3.5550 10 6 1.4823 1.8031 -4.8622 11 6 0.8815 2.5484 -6.0261 12 6 -0.3200 2.1366 -6.5674 13 6 -0.8703 2.8227 -7.6359 14 6 -0.2233 3.9236 -8.1686 15 6 0.9774 4.3450 -7.6352 16 6 1.5322 3.6577 -6.5561 17 8 3.7830 4.0185 -5.1641 18 8 3.0247 5.4641 -7.1059 19 6 1.9024 5.4792 -7.9866 20 6 1.6413 2.1163 1.2877 21 7 1.0344 1.5511 2.3159 22 7 0.8710 2.4565 3.2193 23 7 1.3490 3.5705 2.7843 24 7 1.8270 3.3861 1.6010 25 1 -0.3633 0.5139 0.8900 26 1 -0.3634 0.5138 -0.8899 27 1 -0.3635 -1.0276 0.0005 28 1 1.8933 -0.5139 -0.8900 29 1 1.8933 -0.5138 0.8900 30 1 3.9994 0.9053 0.7161 31 1 3.8532 0.9569 -1.0571 32 1 5.1611 2.8880 -0.2156 33 1 3.6402 3.4254 -0.9685 34 1 3.7864 3.3746 0.8047 35 1 0.9083 2.9520 -0.9741 36 1 -0.0084 2.4859 -3.4653 37 1 1.4409 3.5153 -3.5551 38 1 2.5686 1.8044 -4.9522 39 1 1.1189 0.7755 -4.8618 40 1 -0.8309 1.2784 -6.1565 41 1 -1.8106 2.4973 -8.0559 42 1 -0.6590 4.4543 -9.0022 43 1 4.5596 4.5912 -5.1021 44 1 2.2453 5.3648 -9.0148 45 1 1.3721 6.4259 -7.8830 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300019804031.mol2 46 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 19:18:26 Heat of formation + Delta-G solvation = 150.612469 kcal Electronic energy + Delta-G solvation = -31102.547918 eV Core-core repulsion = 26778.104664 eV Total energy + Delta-G solvation = -4324.443255 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 331.178 amu Computer time = 4.12 seconds Orbital eigenvalues (eV) -41.26061 -40.46741 -39.64405 -36.43959 -35.49565 -34.10633 -32.28776 -32.13451 -31.69325 -31.11116 -30.36722 -30.01142 -29.11578 -26.12208 -25.92914 -24.76005 -22.34338 -22.00343 -21.31307 -21.07912 -20.52842 -19.73838 -18.62446 -17.22050 -16.71184 -16.52036 -15.53561 -15.40176 -15.20533 -15.03525 -14.72781 -14.36907 -14.31444 -14.03948 -13.77677 -13.58265 -13.38014 -13.20749 -13.04480 -12.76888 -12.64526 -12.44795 -12.22667 -12.09323 -12.03329 -11.73059 -11.22356 -10.91690 -10.73594 -10.58423 -10.51782 -10.35247 -10.12123 -10.04297 -9.96516 -9.84763 -9.30022 -9.20683 -8.96260 -8.83656 -8.51622 -8.32422 -8.24987 -7.71137 -5.72748 -2.12506 0.20581 0.27764 2.64602 3.00213 3.41616 3.69687 3.75481 4.03660 4.20260 4.29109 4.43554 4.51445 4.63384 4.82615 4.93026 4.97700 5.10677 5.23840 5.26314 5.29595 5.36585 5.42883 5.46505 5.49494 5.54990 5.70740 5.71725 5.85258 5.96804 5.98011 6.06306 6.19151 6.21457 6.31665 6.49010 6.58784 6.59960 6.66588 6.72881 6.81181 7.03111 7.14022 7.16912 7.20181 7.50320 7.92613 7.98818 8.12851 8.57899 8.64135 11.33133 Molecular weight = 331.18amu Principal moments of inertia in cm(-1) A = 0.016340 B = 0.003220 C = 0.003017 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1713.144475 B = 8693.567253 C = 9278.052567 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.117 4.117 3 C 0.296 3.704 4 C -0.124 4.124 5 C -0.148 4.148 6 N -0.702 5.702 7 C 0.519 3.481 8 O -0.544 6.544 9 C -0.138 4.138 10 C -0.066 4.066 11 C -0.076 4.076 12 C -0.086 4.086 13 C -0.098 4.098 14 C -0.106 4.106 15 C -0.078 4.078 16 C 0.258 3.742 17 O -0.527 6.527 18 O -0.470 6.470 19 C 0.093 3.907 20 C 0.053 3.947 21 N -0.371 5.371 22 N -0.197 5.197 23 N -0.198 5.198 24 N -0.375 5.375 25 H 0.073 0.927 26 H 0.036 0.964 27 H 0.041 0.959 28 H 0.074 0.926 29 H 0.070 0.930 30 H 0.060 0.940 31 H 0.079 0.921 32 H 0.036 0.964 33 H 0.045 0.955 34 H 0.081 0.919 35 H 0.401 0.599 36 H 0.092 0.908 37 H 0.098 0.902 38 H 0.101 0.899 39 H 0.095 0.905 40 H 0.163 0.837 41 H 0.151 0.849 42 H 0.159 0.841 43 H 0.356 0.644 44 H 0.066 0.934 45 H 0.067 0.933 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.521 -1.499 -25.239 26.111 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 -0.199 4.199 2 C -0.155 4.155 3 C 0.207 3.793 4 C -0.163 4.163 5 C -0.206 4.206 6 N -0.352 5.352 7 C 0.305 3.695 8 O -0.423 6.423 9 C -0.178 4.178 10 C -0.104 4.104 11 C -0.076 4.076 12 C -0.103 4.103 13 C -0.115 4.115 14 C -0.124 4.124 15 C -0.079 4.079 16 C 0.243 3.757 17 O -0.360 6.360 18 O -0.410 6.410 19 C 0.011 3.989 20 C -0.229 4.229 21 N -0.236 5.236 22 N -0.189 5.189 23 N -0.190 5.190 24 N -0.240 5.240 25 H 0.092 0.908 26 H 0.056 0.944 27 H 0.060 0.940 28 H 0.093 0.907 29 H 0.089 0.911 30 H 0.078 0.922 31 H 0.098 0.902 32 H 0.055 0.945 33 H 0.065 0.935 34 H 0.100 0.900 35 H 0.235 0.765 36 H 0.111 0.889 37 H 0.116 0.884 38 H 0.119 0.881 39 H 0.113 0.887 40 H 0.181 0.819 41 H 0.169 0.831 42 H 0.177 0.823 43 H 0.193 0.807 44 H 0.084 0.916 45 H 0.084 0.916 Dipole moment (debyes) X Y Z Total from point charges -6.685 -2.052 -24.307 25.293 hybrid contribution 0.868 0.712 -0.394 1.190 sum -5.817 -1.341 -24.700 25.411 Atomic orbital electron populations 1.21696 0.95908 1.00281 1.02010 1.21689 0.96494 0.95001 1.02366 1.18044 0.92014 0.89808 0.79413 1.21810 0.93901 0.98287 1.02271 1.21799 0.98434 0.96456 1.03867 1.46138 1.52345 1.31572 1.05166 1.20215 0.80791 0.84710 0.83815 1.90614 1.39449 1.27053 1.85194 1.21654 1.02174 1.01448 0.92499 1.20450 1.03099 0.98564 0.88270 1.20713 0.93366 0.93627 0.99925 1.21249 0.91328 1.01278 0.96466 1.21491 1.00606 0.94141 0.95289 1.21057 0.92483 0.97692 1.01176 1.23353 0.95629 0.97117 0.91805 1.30674 0.60558 0.93609 0.90849 1.93493 1.42154 1.50003 1.50384 1.94974 1.37038 1.58186 1.50769 1.20546 0.89444 0.92830 0.96080 1.24946 1.08286 0.91501 0.98196 1.74609 1.19350 1.29116 1.00552 1.77994 1.21697 0.95513 1.23668 1.77986 1.15171 1.21141 1.04657 1.74579 1.22690 1.16732 1.09970 0.90816 0.94444 0.94009 0.90712 0.91143 0.92172 0.90243 0.94534 0.93543 0.89996 0.76508 0.88936 0.88389 0.88084 0.88701 0.81933 0.83089 0.82335 0.80720 0.91619 0.91567 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 32. 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 -0.14 -2.69 9.47 37.16 0.35 -2.34 16 2 C -0.12 -2.34 4.38 -26.73 -0.12 -2.46 16 3 C 0.30 6.29 0.42 -132.97 -0.06 6.24 16 4 C -0.12 -2.58 4.77 -26.73 -0.13 -2.71 16 5 C -0.15 -3.09 9.36 37.16 0.35 -2.74 16 6 N -0.70 -12.95 3.40 -48.68 -0.17 -13.11 16 7 C 0.52 8.53 7.03 -10.98 -0.08 8.45 16 8 O -0.54 -10.12 12.25 5.56 0.07 -10.06 16 9 C -0.14 -1.69 5.68 -27.88 -0.16 -1.84 16 10 C -0.07 -0.73 4.62 -27.88 -0.13 -0.85 16 11 C -0.08 -0.66 5.16 -104.37 -0.54 -1.20 16 12 C -0.09 -0.44 9.69 -39.59 -0.38 -0.82 16 13 C -0.10 -0.35 10.04 -39.48 -0.40 -0.75 16 14 C -0.11 -0.49 10.04 -39.63 -0.40 -0.89 16 15 C -0.08 -0.66 6.31 -104.36 -0.66 -1.32 16 16 C 0.26 2.85 9.97 -38.81 -0.39 2.46 16 17 O -0.53 -8.85 17.75 -56.57 -1.00 -9.85 16 18 O -0.47 -7.66 15.05 -56.57 -0.85 -8.51 16 19 C 0.09 0.98 7.74 35.91 0.28 1.26 16 20 C 0.05 1.36 5.88 -156.72 -0.92 0.44 16 21 N -0.37 -10.53 10.11 32.44 0.33 -10.20 16 22 N -0.20 -6.00 13.47 60.35 0.81 -5.19 16 23 N -0.20 -6.01 13.47 60.35 0.81 -5.19 16 24 N -0.37 -10.48 10.08 32.44 0.33 -10.15 16 25 H 0.07 1.63 6.14 -51.93 -0.32 1.31 16 26 H 0.04 0.65 7.29 -51.93 -0.38 0.27 16 27 H 0.04 0.70 8.14 -51.93 -0.42 0.28 16 28 H 0.07 1.45 6.32 -51.93 -0.33 1.12 16 29 H 0.07 1.49 8.05 -51.93 -0.42 1.07 16 30 H 0.06 1.28 8.14 -51.93 -0.42 0.86 16 31 H 0.08 1.62 6.17 -51.93 -0.32 1.30 16 32 H 0.04 0.68 8.14 -51.93 -0.42 0.26 16 33 H 0.05 0.95 7.60 -51.93 -0.39 0.55 16 34 H 0.08 1.95 5.68 -51.93 -0.30 1.66 16 35 H 0.40 7.38 8.46 -40.82 -0.35 7.03 16 36 H 0.09 0.89 8.14 -51.93 -0.42 0.47 16 37 H 0.10 1.28 8.14 -51.93 -0.42 0.86 16 38 H 0.10 1.40 7.29 -51.93 -0.38 1.02 16 39 H 0.09 0.91 8.01 -51.93 -0.42 0.50 16 40 H 0.16 0.46 8.06 -52.49 -0.42 0.04 16 41 H 0.15 0.08 8.06 -52.49 -0.42 -0.34 16 42 H 0.16 0.26 8.06 -52.49 -0.42 -0.16 16 43 H 0.36 5.06 9.30 45.56 0.42 5.49 16 44 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 45 H 0.07 0.61 8.14 -51.93 -0.42 0.18 16 LS Contribution 367.62 15.07 5.54 5.54 Total: -1.00 -36.98 367.62 -4.90 -41.88 By element: Atomic # 1 Polarization: 31.33 SS G_CDS: -7.40 Total: 23.93 kcal Atomic # 6 Polarization: 4.29 SS G_CDS: -3.37 Total: 0.92 kcal Atomic # 7 Polarization: -45.97 SS G_CDS: 2.12 Total: -43.85 kcal Atomic # 8 Polarization: -26.63 SS G_CDS: -1.79 Total: -28.42 kcal Total LS contribution 5.54 Total: 5.54 kcal Total: -36.98 -4.90 -41.88 kcal The number of atoms in the molecule is 45 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. REAL300019804031.mol2 46 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 192.496 kcal (2) G-P(sol) polarization free energy of solvation -36.982 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 155.513 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.901 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.883 kcal (6) G-S(sol) free energy of system = (1) + (5) 150.612 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.12 seconds