Wall clock time and date at job start Mon Jan 13 2020 22:37:09 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 * 119.99700 * 2 1 4 4 C 1.50696 * 120.00017 * 180.02562 * 2 1 3 5 5 H 1.09008 * 109.47154 * 119.99869 * 4 2 1 6 6 C 1.52993 * 109.47418 * 359.97438 * 4 2 1 7 7 C 1.53003 * 109.47487 * 179.97438 * 6 4 2 8 8 C 1.52995 * 109.47024 * 59.99596 * 7 6 4 9 9 C 1.52998 * 109.47621 * 300.00642 * 8 7 6 10 10 H 1.09002 * 109.46794 * 300.00053 * 9 8 7 11 11 C 1.50699 * 109.47362 * 179.97438 * 9 8 7 12 12 O 1.21283 * 119.99944 * 264.75104 * 11 9 8 13 13 N 1.34776 * 120.00094 * 84.75528 * 11 9 8 14 14 C 1.46891 * 120.47416 * 354.79273 * 13 11 9 15 15 C 1.53317 * 108.76904 * 124.49410 * 14 13 11 16 16 C 1.52764 * 109.10195 * 52.53645 * 15 14 13 17 17 C 1.53416 * 113.47651 * 73.23433 * 16 15 14 18 18 C 1.53840 * 86.97130 * 89.37813 * 17 16 15 19 19 C 1.53002 * 113.60404 * 139.71747 * 18 17 16 20 Xx 1.56999 * 109.47104 * 174.99860 * 19 18 17 21 20 O 1.42004 * 120.00088 * 0.02562 * 20 19 18 22 21 O 1.41994 * 120.00327 * 179.97438 * 20 19 18 23 22 C 1.53388 * 113.52699 * 171.07432 * 16 15 14 24 23 C 1.52756 * 113.00164 * 302.21999 * 16 15 14 25 24 C 1.46881 * 120.47208 * 174.76340 * 13 11 9 26 25 C 1.52995 * 109.47094 * 239.99437 * 4 2 1 27 26 H 1.09009 * 109.47110 * 59.99710 * 6 4 2 28 27 H 1.09008 * 109.46981 * 300.00134 * 6 4 2 29 28 H 1.09002 * 109.46768 * 299.99925 * 7 6 4 30 29 H 1.09000 * 109.47053 * 179.97438 * 7 6 4 31 30 H 1.09001 * 109.47310 * 179.97438 * 8 7 6 32 31 H 1.09008 * 109.46767 * 60.00237 * 8 7 6 33 32 H 1.09000 * 109.58605 * 4.70405 * 14 13 11 34 33 H 1.09001 * 109.70176 * 244.34961 * 14 13 11 35 34 H 1.09004 * 109.53347 * 292.65149 * 15 14 13 36 35 H 1.09003 * 109.53453 * 172.42216 * 15 14 13 37 36 H 1.08996 * 113.63511 * 334.85323 * 17 16 15 38 37 H 1.09007 * 113.70358 * 203.90848 * 17 16 15 39 38 H 1.09000 * 113.60516 * 270.50885 * 18 17 16 40 39 H 1.08993 * 109.47159 * 55.00111 * 19 18 17 41 40 H 1.09000 * 109.47346 * 294.99745 * 19 18 17 42 41 H 0.96701 * 114.00268 * 180.02562 * 21 20 19 43 42 H 0.96699 * 114.00706 * 179.97438 * 22 20 19 44 43 H 1.09000 * 113.62802 * 156.14602 * 23 16 15 45 44 H 1.08998 * 113.63507 * 25.18983 * 23 16 15 46 45 H 1.09002 * 109.53388 * 177.66733 * 24 16 15 47 46 H 1.09000 * 109.52959 * 297.88913 * 24 16 15 48 47 H 1.08997 * 109.59154 * 355.29164 * 25 13 11 49 48 H 1.09004 * 109.58411 * 115.57281 * 25 13 11 50 49 H 1.09002 * 109.47080 * 60.00477 * 26 4 2 51 50 H 1.09000 * 109.47493 * 300.00040 * 26 4 2 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 -1.3051 -0.0006 5 1 2.5994 -1.3624 -0.8907 6 6 0.9786 -2.4680 -0.0005 7 6 1.7436 -3.7930 -0.0017 8 6 2.6242 -3.8747 1.2468 9 6 3.6183 -2.7117 1.2467 10 1 4.2443 -2.7690 0.3562 11 6 4.4852 -2.7918 2.4768 12 8 4.1924 -2.1563 3.4675 13 7 5.5860 -3.5696 2.4760 14 6 5.8889 -4.4306 1.3252 15 6 7.2971 -4.0985 0.8178 16 6 8.2791 -4.1703 1.9857 17 6 8.5818 -5.6032 2.4426 18 6 9.7281 -5.6012 1.4166 19 6 11.0031 -6.2798 1.9211 20 8 11.7433 -5.7995 -0.5145 21 8 13.3321 -6.9249 0.9881 22 6 9.7485 -4.0693 1.5573 23 6 7.9122 -3.2305 3.1327 24 6 6.5001 -3.5678 3.6257 25 6 2.8524 -1.3866 1.2485 26 1 0.3515 -2.4100 -0.8902 27 1 0.3522 -2.4104 0.8898 28 1 2.3696 -3.8503 -0.8922 29 1 1.0353 -4.6215 -0.0011 30 1 3.1689 -4.8188 1.2462 31 1 1.9981 -3.8174 2.1373 32 1 5.1628 -4.2500 0.5326 33 1 5.8468 -5.4769 1.6279 34 1 7.3049 -3.0934 0.3962 35 1 7.5878 -4.8182 0.0524 36 1 7.7881 -6.3130 2.2097 37 1 8.9208 -5.6711 3.4764 38 1 9.4285 -5.9459 0.4268 39 1 10.7700 -7.2924 2.2503 40 1 11.4113 -5.7111 2.7566 41 1 12.4556 -5.8812 -1.1634 42 1 13.9139 -6.9141 0.2158 43 1 10.4100 -3.7118 2.3463 44 1 9.8931 -3.5456 0.6123 45 1 8.6232 -3.3569 3.9492 46 1 7.9388 -2.1990 2.7814 47 1 6.1767 -2.8188 4.3486 48 1 6.4997 -4.5519 4.0943 49 1 2.2258 -1.3293 2.1386 50 1 3.5608 -0.5581 1.2488 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=WATER REAL300009850827.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 22:37:09 Heat of formation + Delta-G solvation = -133.007935 kcal Electronic energy + Delta-G solvation = -31278.326607 eV Core-core repulsion = 26923.290851 eV Total energy + Delta-G solvation = -4355.035756 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 = 1.58 seconds Orbital eigenvalues (eV) -42.10092 -41.05069 -39.95275 -37.96889 -37.13198 -34.99101 -33.30890 -32.76444 -32.27520 -32.16003 -31.75651 -31.53244 -28.76137 -26.94323 -25.51996 -24.64893 -24.30100 -23.58874 -21.84346 -21.12910 -20.31028 -20.00432 -18.87357 -17.96491 -17.25142 -16.72405 -16.50330 -16.25378 -16.01156 -15.88471 -15.75938 -15.52102 -15.32402 -15.27279 -15.01197 -14.77890 -14.73253 -14.69209 -14.20834 -14.11128 -13.92695 -13.44852 -13.39479 -13.12963 -12.98091 -12.93495 -12.45213 -12.28760 -12.24275 -12.20765 -12.12291 -11.65996 -11.58734 -11.50631 -11.33728 -11.24577 -11.05714 -10.93091 -10.79844 -10.56848 -10.39879 -10.31169 -9.89468 -9.59487 -9.47671 -6.30388 -1.82149 1.56309 1.99371 2.88202 2.97219 3.13086 3.22409 3.41578 3.47297 3.55114 3.65926 3.73554 3.75852 3.85948 3.97835 4.11416 4.12788 4.19049 4.27864 4.31042 4.39042 4.42125 4.43491 4.49928 4.50364 4.57402 4.60883 4.66371 4.69879 4.76993 4.81375 4.84649 4.91074 5.00476 5.03473 5.08597 5.09811 5.13590 5.14266 5.17768 5.21937 5.27214 5.38403 5.40340 5.43060 5.56684 5.65886 6.35191 6.61086 6.80545 7.17194 7.97725 8.29698 Molecular weight = 325.21amu Principal moments of inertia in cm(-1) A = 0.021132 B = 0.002667 C = 0.002611 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1324.672404 B =10495.735491 C =10722.529262 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.735 6.735 2 C 0.465 3.535 3 O -0.748 6.748 4 C -0.137 4.137 5 H 0.081 0.919 6 C -0.091 4.091 7 C -0.104 4.104 8 C -0.097 4.097 9 C -0.095 4.095 10 H 0.117 0.883 11 C 0.518 3.482 12 O -0.590 6.590 13 N -0.604 5.604 14 C 0.096 3.904 15 C -0.117 4.117 16 C -0.076 4.076 17 C -0.072 4.072 18 C -0.166 4.166 19 C 0.398 3.602 20 O -0.745 6.745 21 O -0.806 6.806 22 C -0.130 4.130 23 C -0.111 4.111 24 C 0.106 3.894 25 C -0.066 4.066 26 H 0.047 0.953 27 H 0.034 0.966 28 H 0.086 0.914 29 H 0.092 0.908 30 H 0.112 0.888 31 H 0.049 0.951 32 H 0.093 0.907 33 H 0.111 0.889 34 H 0.050 0.950 35 H 0.098 0.902 36 H 0.119 0.881 37 H 0.137 0.863 38 H 0.130 0.870 39 H 0.185 0.815 40 H 0.177 0.823 41 H 0.324 0.676 42 H 0.321 0.679 43 H 0.111 0.889 44 H 0.055 0.945 45 H 0.110 0.890 46 H 0.043 0.957 47 H 0.059 0.941 48 H 0.102 0.898 49 H 0.032 0.968 50 H 0.032 0.968 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.358 -25.590 8.608 33.814 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 -0.653 6.653 2 C 0.305 3.695 3 O -0.667 6.667 4 C -0.158 4.158 5 H 0.099 0.901 6 C -0.129 4.129 7 C -0.141 4.141 8 C -0.135 4.135 9 C -0.116 4.116 10 H 0.135 0.865 11 C 0.308 3.692 12 O -0.470 6.470 13 N -0.337 5.337 14 C -0.025 4.025 15 C -0.155 4.155 16 C -0.076 4.076 17 C -0.108 4.108 18 C -0.184 4.184 19 C 0.360 3.640 20 O -0.577 6.577 21 O -0.638 6.638 22 C -0.167 4.167 23 C -0.149 4.149 24 C -0.016 4.016 25 C -0.104 4.104 26 H 0.066 0.934 27 H 0.052 0.948 28 H 0.104 0.896 29 H 0.110 0.890 30 H 0.131 0.869 31 H 0.068 0.932 32 H 0.112 0.888 33 H 0.129 0.871 34 H 0.069 0.931 35 H 0.117 0.883 36 H 0.137 0.863 37 H 0.155 0.845 38 H 0.148 0.852 39 H 0.203 0.797 40 H 0.194 0.806 41 H 0.158 0.842 42 H 0.155 0.845 43 H 0.129 0.871 44 H 0.074 0.926 45 H 0.128 0.872 46 H 0.062 0.938 47 H 0.077 0.923 48 H 0.120 0.880 49 H 0.051 0.949 50 H 0.051 0.949 Dipole moment (debyes) X Y Z Total from point charges 18.941 -24.863 10.309 32.912 hybrid contribution 0.967 1.306 -1.709 2.358 sum 19.908 -23.558 8.600 32.019 Atomic orbital electron populations 1.90538 1.20104 1.91698 1.62993 1.19489 0.86287 0.88957 0.74742 1.90551 1.74562 1.37930 1.63698 1.21862 0.98268 0.96811 0.98831 0.90085 1.21237 0.96747 0.94263 1.00610 1.21555 0.98819 0.95362 0.98368 1.21513 0.96568 0.96682 0.98743 1.21353 0.97005 0.96236 0.97001 0.86491 1.20846 0.81661 0.77896 0.88843 1.90671 1.72653 1.46665 1.36979 1.48143 1.22783 1.42634 1.20119 1.22175 0.97167 0.95347 0.87807 1.21778 0.93717 1.02774 0.97264 1.21403 0.94515 0.96143 0.95556 1.23388 0.92491 0.96432 0.98509 1.24065 0.91814 0.97979 1.04508 1.33024 0.64540 1.08781 0.57621 1.93403 1.36817 1.87827 1.39670 1.93360 1.47363 1.89088 1.33962 1.23286 0.96325 0.94318 1.02814 1.21851 0.95921 0.98662 0.98476 1.21745 0.88712 1.03364 0.87772 1.20917 0.97004 0.96544 0.95962 0.93445 0.94755 0.89572 0.88990 0.86939 0.93209 0.88832 0.87132 0.93083 0.88323 0.86295 0.84515 0.85194 0.79716 0.80557 0.84225 0.84546 0.87110 0.92628 0.87155 0.93826 0.92280 0.87984 0.94945 0.94927 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 -0.73 -55.64 16.88 19.04 0.32 -55.32 16 2 C 0.47 32.58 7.39 71.23 0.53 33.11 16 3 O -0.75 -57.91 17.83 19.05 0.34 -57.58 16 4 C -0.14 -6.97 2.60 -11.55 -0.03 -7.00 16 5 H 0.08 3.76 8.14 -2.38 -0.02 3.74 16 6 C -0.09 -3.83 4.49 30.59 0.14 -3.69 16 7 C -0.10 -2.69 5.92 30.59 0.18 -2.51 16 8 C -0.10 -2.33 4.97 30.59 0.15 -2.18 16 9 C -0.09 -2.83 1.66 -11.52 -0.02 -2.85 16 10 H 0.12 2.83 6.54 -2.39 -0.02 2.81 16 11 C 0.52 15.19 6.80 87.66 0.60 15.79 16 12 O -0.59 -23.64 15.50 -3.04 -0.05 -23.69 16 13 N -0.60 -10.29 2.94 -818.61 -2.41 -12.70 16 14 C 0.10 0.79 5.69 86.41 0.49 1.28 16 15 C -0.12 -0.83 5.20 30.62 0.16 -0.68 16 16 C -0.08 -0.22 0.76 -52.07 -0.04 -0.25 16 17 C -0.07 0.46 6.42 31.02 0.20 0.66 16 18 C -0.17 0.12 2.96 -10.22 -0.03 0.09 16 19 C 0.40 -0.50 9.53 71.98 0.69 0.18 16 20 O -0.75 -20.20 16.53 -127.47 -2.11 -22.31 16 21 O -0.81 -24.05 17.78 -127.47 -2.27 -26.31 16 22 C -0.13 -0.52 6.78 31.01 0.21 -0.31 16 23 C -0.11 -0.78 5.25 30.62 0.16 -0.62 16 24 C 0.11 1.31 6.29 86.42 0.54 1.85 16 25 C -0.07 -3.04 3.92 30.61 0.12 -2.92 16 26 H 0.05 2.09 8.10 -2.38 -0.02 2.07 16 27 H 0.03 1.59 8.10 -2.38 -0.02 1.57 16 28 H 0.09 1.83 8.14 -2.39 -0.02 1.82 16 29 H 0.09 1.90 8.14 -2.39 -0.02 1.88 16 30 H 0.11 1.57 7.26 -2.39 -0.02 1.55 16 31 H 0.05 1.41 8.14 -2.38 -0.02 1.39 16 32 H 0.09 0.87 4.99 -2.39 -0.01 0.86 16 33 H 0.11 0.13 7.42 -2.39 -0.02 0.11 16 34 H 0.05 0.68 8.14 -2.39 -0.02 0.66 16 35 H 0.10 0.42 7.31 -2.39 -0.02 0.40 16 36 H 0.12 -1.05 7.32 -2.39 -0.02 -1.07 16 37 H 0.14 -1.76 8.04 -2.38 -0.02 -1.78 16 38 H 0.13 0.54 7.19 -2.39 -0.02 0.53 16 39 H 0.19 -1.95 8.14 -2.39 -0.02 -1.97 16 40 H 0.18 -1.59 7.84 -2.39 -0.02 -1.61 16 41 H 0.32 8.61 8.90 -74.06 -0.66 7.95 16 42 H 0.32 9.14 8.90 -74.06 -0.66 8.48 16 43 H 0.11 0.05 7.85 -2.39 -0.02 0.03 16 44 H 0.05 0.64 8.09 -2.39 -0.02 0.62 16 45 H 0.11 0.09 8.12 -2.39 -0.02 0.07 16 46 H 0.04 0.61 8.14 -2.39 -0.02 0.59 16 47 H 0.06 1.20 7.00 -2.39 -0.02 1.18 16 48 H 0.10 0.54 8.06 -2.39 -0.02 0.52 16 49 H 0.03 1.67 7.87 -2.39 -0.02 1.65 16 50 H 0.03 1.66 8.09 -2.39 -0.02 1.64 16 Total: -1.00 -128.34 384.09 -3.90 -132.24 By element: Atomic # 1 Polarization: 37.47 SS G_CDS: -1.78 Total: 35.69 kcal Atomic # 6 Polarization: 25.93 SS G_CDS: 4.04 Total: 29.97 kcal Atomic # 7 Polarization: -10.29 SS G_CDS: -2.41 Total: -12.70 kcal Atomic # 8 Polarization: -181.44 SS G_CDS: -3.76 Total: -185.20 kcal Total: -128.34 -3.90 -132.24 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. REAL300009850827.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 -0.770 kcal (2) G-P(sol) polarization free energy of solvation -128.336 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -129.106 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.902 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -132.238 kcal (6) G-S(sol) free energy of system = (1) + (5) -133.008 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.58 seconds