Wall clock time and date at job start Mon Jan 13 2020 19:05:19 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 C 2 2 N 1.46503 * 1 3 3 C 1.46503 * 119.99951 * 2 1 4 4 C 1.50699 * 109.47018 * 89.99684 * 3 2 1 5 5 C 1.38350 * 119.94586 * 270.23367 * 4 3 2 6 6 C 1.38384 * 120.24882 * 180.23373 * 5 4 3 7 7 C 1.37957 * 120.11895 * 359.79335 * 6 5 4 8 8 C 1.39407 * 119.87875 * 359.97141 * 7 6 5 9 Xx 1.57002 * 120.11919 * 179.97438 * 8 7 6 10 9 O 1.43473 * 127.55348 * 179.70567 * 9 8 7 11 10 C 1.43959 * 104.84584 * 219.55970 * 10 9 8 12 11 C 1.53004 * 110.52589 * 217.70455 * 11 10 9 13 12 C 1.52997 * 110.31657 * 95.39012 * 11 10 9 14 13 C 1.54227 * 104.73696 * 336.60028 * 11 10 9 15 14 C 1.53003 * 110.39105 * 241.00983 * 14 11 10 16 15 C 1.53002 * 110.48629 * 118.67241 * 14 11 10 17 16 O 1.43468 * 127.55902 * 0.02611 * 9 8 7 18 17 C 1.37999 * 119.93491 * 90.00059 * 4 3 2 19 18 C 1.34774 * 119.99967 * 179.97438 * 2 1 3 20 19 O 1.21287 * 119.99870 * 179.97438 * 19 2 1 21 20 C 1.50701 * 120.00264 * 0.02562 * 19 2 1 22 21 C 1.53002 * 109.46990 * 179.97438 * 21 19 2 23 22 C 1.50700 * 109.46663 * 179.97438 * 22 21 19 24 23 N 1.32101 * 126.53826 * 269.68422 * 23 22 21 25 24 N 1.28942 * 107.64241 * 179.87423 * 24 23 22 26 25 N 1.28782 * 108.89305 * 0.40402 * 25 24 23 27 26 N 1.28938 * 108.89153 * 359.74415 * 26 25 24 28 27 H 1.09000 * 109.47147 * 90.00362 * 1 2 3 29 28 H 1.09007 * 109.46944 * 209.99857 * 1 2 3 30 29 H 1.09001 * 109.47279 * 329.99403 * 1 2 3 31 30 H 1.09001 * 109.46939 * 329.99897 * 3 2 1 32 31 H 1.08995 * 109.47002 * 209.99995 * 3 2 1 33 32 H 1.08001 * 119.87350 * 0.02562 * 5 4 3 34 33 H 1.07993 * 119.94251 * 179.76549 * 6 5 4 35 34 H 1.08000 * 120.05823 * 179.97438 * 7 6 5 36 35 H 1.09002 * 109.47072 * 175.40370 * 12 11 10 37 36 H 1.09002 * 109.47254 * 295.40447 * 12 11 10 38 37 H 1.08997 * 109.47181 * 55.40334 * 12 11 10 39 38 H 1.09004 * 109.47178 * 304.72018 * 13 11 10 40 39 H 1.09008 * 109.47438 * 64.71884 * 13 11 10 41 40 H 1.08999 * 109.47191 * 184.71747 * 13 11 10 42 41 H 1.08998 * 109.47311 * 176.73017 * 15 14 11 43 42 H 1.09002 * 109.47196 * 296.73654 * 15 14 11 44 43 H 1.08999 * 109.46974 * 56.73610 * 15 14 11 45 44 H 1.08995 * 109.46857 * 303.20712 * 16 14 11 46 45 H 1.09000 * 109.46740 * 63.21414 * 16 14 11 47 46 H 1.09004 * 109.46481 * 183.20652 * 16 14 11 48 47 H 1.08002 * 120.06557 * 0.02722 * 18 4 3 49 48 H 1.08997 * 109.46675 * 299.99602 * 21 19 2 50 49 H 1.09004 * 109.46638 * 59.99584 * 21 19 2 51 50 H 1.08997 * 109.47556 * 299.99637 * 22 21 19 52 51 H 1.08995 * 109.47088 * 60.00026 * 22 21 19 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 7 1.4650 0.0000 0.0000 3 6 2.1975 1.2688 0.0000 4 6 2.4486 1.7038 1.4208 5 6 1.5232 2.4986 2.0735 6 6 1.7497 2.9057 3.3766 7 6 2.8989 2.5170 4.0334 8 6 3.8325 1.7122 3.3823 9 8 6.1996 0.4422 3.6136 10 6 6.5763 -0.4007 4.7181 11 6 8.0910 -0.6161 4.7364 12 6 5.8488 -1.7440 4.6335 13 6 6.1286 0.3748 5.9739 14 6 7.3338 0.6953 6.8603 15 6 5.0902 -0.4299 6.7583 16 8 5.5420 1.5906 5.4637 17 6 3.5990 1.3047 2.0701 18 6 2.1389 -1.1672 0.0005 19 8 3.3518 -1.1672 0.0001 20 6 1.3854 -2.4723 0.0005 21 6 2.3798 -3.6352 0.0005 22 6 1.6262 -4.9403 0.0012 23 7 1.2384 -5.6240 1.0628 24 7 0.6240 -6.6781 0.6458 25 7 0.6234 -6.6783 -0.6420 26 7 1.2327 -5.6217 -1.0600 27 1 -0.3633 -0.0001 -1.0277 28 1 -0.3633 -0.8901 0.5138 29 1 -0.3634 0.8899 0.5139 30 1 1.6084 2.0284 -0.5139 31 1 3.1499 1.1384 -0.5138 32 1 0.6222 2.8052 1.5630 33 1 1.0258 3.5292 3.8800 34 1 3.0748 2.8356 5.0502 35 1 8.3661 -1.1872 5.6231 36 1 8.3907 -1.1648 3.8434 37 1 8.5952 0.3500 4.7555 38 1 4.7737 -1.5722 4.5802 39 1 6.1759 -2.2789 3.7418 40 1 6.0785 -2.3379 5.5182 41 1 7.0094 1.2925 7.7125 42 1 7.7803 -0.2332 7.2161 43 1 8.0702 1.2551 6.2837 44 1 4.2457 -0.6630 6.1098 45 1 5.5416 -1.3559 7.1143 46 1 4.7438 0.1563 7.6095 47 1 4.3193 0.6815 1.5609 48 1 0.7585 -2.5298 0.8903 49 1 0.7591 -2.5302 -0.8897 50 1 3.0064 -3.5775 -0.8894 51 1 3.0064 -3.5774 0.8905 There are 70 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 70 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 REAL300020218540.mol2 52 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 19:05:19 Heat of formation + Delta-G solvation = 163.007375 kcal Electronic energy + Delta-G solvation = -34791.072987 eV Core-core repulsion = 30156.091978 eV Total energy + Delta-G solvation = -4634.981009 eV No. of doubly occupied orbitals = 70 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 359.210 amu Computer time = 6.63 seconds Orbital eigenvalues (eV) -41.00946 -40.38672 -39.20022 -38.60000 -35.80011 -33.46253 -33.32401 -32.25841 -31.17806 -30.94956 -30.49402 -29.23498 -28.98547 -28.94719 -27.64589 -26.24451 -25.73612 -23.86814 -22.72816 -22.35952 -21.54294 -20.54389 -19.45422 -18.95421 -17.93853 -17.18125 -16.95853 -16.28894 -15.95901 -15.95148 -15.55057 -15.53755 -14.87022 -14.70162 -14.20396 -14.01990 -13.74011 -13.57956 -13.35753 -13.28017 -13.08164 -12.98183 -12.89081 -12.85676 -12.69723 -12.60900 -12.55711 -12.26881 -12.23322 -12.15395 -11.77066 -11.55848 -11.53443 -11.49534 -11.35095 -11.23315 -11.02689 -10.88977 -9.89441 -9.84090 -9.59680 -9.42851 -9.38800 -9.09252 -8.90585 -8.85626 -8.43749 -8.29426 -8.29047 -7.59434 -4.81167 -1.68498 0.55778 0.67917 2.69626 2.77167 3.23017 4.11657 4.21031 4.34665 4.36863 4.41684 4.52283 4.59441 4.61983 4.66119 4.70766 4.78621 4.88879 4.89799 4.94916 5.00627 5.07168 5.23995 5.28598 5.31149 5.34342 5.35213 5.40709 5.49303 5.50168 5.53405 5.57262 5.58814 5.60123 5.67955 5.76914 5.79647 5.85586 5.87895 5.92480 5.96426 5.97696 6.11080 6.13640 6.14694 6.27520 6.33255 6.36391 6.49679 6.74255 7.02317 7.21907 7.58491 8.06053 8.13027 8.23246 8.65895 11.41781 Molecular weight = 359.21amu Principal moments of inertia in cm(-1) A = 0.007922 B = 0.003160 C = 0.002484 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3533.682859 B = 8857.404764 C =11269.952747 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.076 3.924 2 N -0.621 5.621 3 C 0.156 3.844 4 C -0.071 4.071 5 C -0.115 4.115 6 C -0.090 4.090 7 C -0.118 4.118 8 C 0.205 3.795 9 O -0.463 6.463 10 C 0.146 3.854 11 C -0.144 4.144 12 C -0.155 4.155 13 C 0.153 3.847 14 C -0.143 4.143 15 C -0.155 4.155 16 O -0.501 6.501 17 C -0.097 4.097 18 C 0.519 3.481 19 O -0.529 6.529 20 C -0.125 4.125 21 C 0.016 3.984 22 C 0.053 3.947 23 N -0.389 5.389 24 N -0.200 5.200 25 N -0.200 5.200 26 N -0.389 5.389 27 H 0.061 0.939 28 H 0.079 0.921 29 H 0.069 0.931 30 H 0.097 0.903 31 H 0.101 0.899 32 H 0.144 0.856 33 H 0.153 0.847 34 H 0.157 0.843 35 H 0.067 0.933 36 H 0.073 0.927 37 H 0.069 0.931 38 H 0.067 0.933 39 H 0.075 0.925 40 H 0.066 0.934 41 H 0.069 0.931 42 H 0.066 0.934 43 H 0.069 0.931 44 H 0.067 0.933 45 H 0.066 0.934 46 H 0.068 0.932 47 H 0.166 0.834 48 H 0.093 0.907 49 H 0.094 0.906 50 H 0.073 0.927 51 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.159 24.702 9.583 26.683 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 -0.067 4.067 2 N -0.356 5.356 3 C 0.033 3.967 4 C -0.072 4.072 5 C -0.134 4.134 6 C -0.107 4.107 7 C -0.136 4.136 8 C 0.201 3.799 9 O -0.396 6.396 10 C 0.083 3.917 11 C -0.201 4.201 12 C -0.212 4.212 13 C 0.090 3.910 14 C -0.200 4.200 15 C -0.212 4.212 16 O -0.435 6.435 17 C -0.115 4.115 18 C 0.309 3.691 19 O -0.404 6.404 20 C -0.166 4.166 21 C -0.025 4.025 22 C -0.229 4.229 23 N -0.253 5.253 24 N -0.191 5.191 25 N -0.191 5.191 26 N -0.254 5.254 27 H 0.079 0.921 28 H 0.097 0.903 29 H 0.088 0.912 30 H 0.115 0.885 31 H 0.119 0.881 32 H 0.162 0.838 33 H 0.171 0.829 34 H 0.174 0.826 35 H 0.086 0.914 36 H 0.091 0.909 37 H 0.088 0.912 38 H 0.086 0.914 39 H 0.093 0.907 40 H 0.085 0.915 41 H 0.088 0.912 42 H 0.085 0.915 43 H 0.088 0.912 44 H 0.086 0.914 45 H 0.085 0.915 46 H 0.087 0.913 47 H 0.183 0.817 48 H 0.111 0.889 49 H 0.112 0.888 50 H 0.092 0.908 51 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 2.983 24.211 9.132 26.047 hybrid contribution 0.905 0.406 0.562 1.140 sum 3.888 24.616 9.694 26.740 Atomic orbital electron populations 1.21871 0.78981 1.03546 1.02280 1.47991 1.07151 1.05179 1.75246 1.20382 0.99659 0.86085 0.90555 1.20552 0.91559 0.97642 0.97482 1.21411 0.99385 0.97627 0.94932 1.21299 0.94615 1.00297 0.94501 1.21747 0.90459 0.97871 1.03516 1.31775 0.69011 0.94182 0.84974 1.95032 1.77682 1.45578 1.21280 1.23663 0.93078 0.88682 0.86316 1.22460 0.92539 1.02608 1.02530 1.22557 1.01790 0.94296 1.02557 1.23529 0.93338 0.90040 0.84068 1.22438 0.97306 1.01900 0.98399 1.22534 0.99113 1.00007 0.99578 1.95075 1.81075 1.28384 1.38948 1.21848 0.97574 1.00492 0.91625 1.21126 0.88190 0.85347 0.74449 1.90690 1.13979 1.87235 1.48493 1.21668 0.99807 0.90785 1.04362 1.19047 0.94443 0.86149 1.02842 1.25202 1.08541 1.00943 0.88213 1.74613 1.16588 1.04185 1.29960 1.77929 1.19256 1.15970 1.05979 1.77928 1.19397 1.15848 1.05959 1.74611 1.16678 1.04107 1.29977 0.92070 0.90276 0.91243 0.88502 0.88108 0.83830 0.82948 0.82561 0.91424 0.90863 0.91222 0.91359 0.90672 0.91537 0.91190 0.91538 0.91180 0.91355 0.91544 0.91299 0.81664 0.88910 0.88802 0.90824 0.90894 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 53. 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 0.08 0.59 10.24 59.85 0.61 1.21 16 2 N -0.62 -6.71 2.86 -182.95 -0.52 -7.24 16 3 C 0.16 1.36 5.53 -5.19 -0.03 1.34 16 4 C -0.07 -0.65 5.46 -104.67 -0.57 -1.22 16 5 C -0.12 -0.74 9.70 -39.49 -0.38 -1.13 16 6 C -0.09 -0.58 10.03 -39.63 -0.40 -0.97 16 7 C -0.12 -1.12 10.04 -39.25 -0.39 -1.51 16 8 C 0.20 2.68 10.48 -38.73 -0.41 2.27 16 9 O -0.46 -8.68 14.17 -59.50 -0.84 -9.53 16 10 C 0.15 2.13 1.56 -89.98 -0.14 1.99 16 11 C -0.14 -1.69 7.78 37.16 0.29 -1.40 16 12 C -0.15 -2.08 7.77 37.16 0.29 -1.79 16 13 C 0.15 2.10 1.57 -89.98 -0.14 1.96 16 14 C -0.14 -1.53 7.78 37.16 0.29 -1.24 16 15 C -0.16 -1.77 7.79 37.16 0.29 -1.48 16 16 O -0.50 -8.70 14.20 -59.50 -0.84 -9.54 16 17 C -0.10 -1.20 9.69 -39.25 -0.38 -1.58 16 18 C 0.52 7.92 7.67 -10.99 -0.08 7.84 16 19 O -0.53 -9.64 15.08 5.55 0.08 -9.56 16 20 C -0.13 -2.16 4.23 -27.88 -0.12 -2.28 16 21 C 0.02 0.36 5.13 -27.88 -0.14 0.22 16 22 C 0.05 1.49 7.62 -156.73 -1.19 0.29 16 23 N -0.39 -11.80 12.43 32.44 0.40 -11.40 16 24 N -0.20 -6.39 13.47 60.35 0.81 -5.58 16 25 N -0.20 -6.40 13.47 60.35 0.81 -5.58 16 26 N -0.39 -11.81 12.43 32.44 0.40 -11.40 16 27 H 0.06 0.42 8.14 -51.93 -0.42 0.00 16 28 H 0.08 0.70 6.44 -51.92 -0.33 0.36 16 29 H 0.07 0.35 8.06 -51.93 -0.42 -0.07 16 30 H 0.10 0.51 8.02 -51.93 -0.42 0.09 16 31 H 0.10 1.03 7.36 -51.93 -0.38 0.65 16 32 H 0.14 0.49 8.04 -52.49 -0.42 0.07 16 33 H 0.15 0.49 8.06 -52.49 -0.42 0.07 16 34 H 0.16 1.39 8.06 -52.49 -0.42 0.97 16 35 H 0.07 0.60 6.90 -51.93 -0.36 0.24 16 36 H 0.07 0.86 8.14 -51.93 -0.42 0.44 16 37 H 0.07 0.83 6.72 -51.93 -0.35 0.48 16 38 H 0.07 0.99 6.73 -51.93 -0.35 0.64 16 39 H 0.07 1.06 8.14 -51.92 -0.42 0.64 16 40 H 0.07 0.71 6.91 -51.93 -0.36 0.35 16 41 H 0.07 0.69 8.14 -51.93 -0.42 0.27 16 42 H 0.07 0.54 7.00 -51.93 -0.36 0.18 16 43 H 0.07 0.78 6.60 -51.93 -0.34 0.44 16 44 H 0.07 0.85 6.62 -51.93 -0.34 0.51 16 45 H 0.07 0.61 7.01 -51.93 -0.36 0.25 16 46 H 0.07 0.72 8.14 -51.93 -0.42 0.29 16 47 H 0.17 2.47 7.57 -52.49 -0.40 2.07 16 48 H 0.09 1.57 7.40 -51.93 -0.38 1.18 16 49 H 0.09 1.57 8.11 -51.93 -0.42 1.15 16 50 H 0.07 1.60 8.10 -51.93 -0.42 1.18 16 51 H 0.07 1.60 8.10 -51.93 -0.42 1.18 16 LS Contribution 416.69 15.07 6.28 6.28 Total: -1.00 -41.58 416.69 -5.83 -47.42 By element: Atomic # 1 Polarization: 23.43 SS G_CDS: -9.81 Total: 13.63 kcal Atomic # 6 Polarization: 5.12 SS G_CDS: -2.61 Total: 2.50 kcal Atomic # 7 Polarization: -43.11 SS G_CDS: 1.91 Total: -41.20 kcal Atomic # 8 Polarization: -27.02 SS G_CDS: -1.60 Total: -28.63 kcal Total LS contribution 6.28 Total: 6.28 kcal Total: -41.58 -5.83 -47.42 kcal The number of atoms in the molecule is 51 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. REAL300020218540.mol2 52 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 210.425 kcal (2) G-P(sol) polarization free energy of solvation -41.584 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 168.841 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.834 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.418 kcal (6) G-S(sol) free energy of system = (1) + (5) 163.007 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.63 seconds