Wall clock time and date at job start Mon Jan 13 2020 20:54:38 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= 0 * 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 C 2 2 C 1.52998 * 1 3 3 C 1.53003 * 110.34552 * 2 1 4 4 O 1.44313 * 110.39392 * 122.29574 * 2 1 3 5 Xx 1.43473 * 104.65778 * 142.48576 * 4 2 1 6 5 C 1.57001 * 127.55425 * 140.39734 * 5 4 2 7 6 C 1.53070 * 109.44479 * 59.79133 * 6 5 4 8 7 C 1.53195 * 109.29524 * 181.23792 * 7 6 5 9 8 N 1.46919 * 108.89273 * 305.57804 * 8 7 6 10 9 C 1.34783 * 120.63144 * 233.55709 * 9 8 7 11 10 O 1.21274 * 119.99655 * 0.02562 * 10 9 8 12 11 C 1.50698 * 119.99922 * 179.97438 * 10 9 8 13 12 H 1.08997 * 109.47275 * 40.00054 * 12 10 9 14 13 N 1.46900 * 109.46769 * 160.00351 * 12 10 9 15 14 H 1.00900 * 109.47022 * 60.00444 * 14 12 10 16 15 H 1.00903 * 109.46689 * 179.97438 * 14 12 10 17 16 H 1.00898 * 109.47065 * 299.99954 * 14 12 10 18 17 C 1.53007 * 109.47271 * 279.99991 * 12 10 9 19 18 C 1.52999 * 109.46855 * 175.00270 * 18 12 10 20 19 C 1.50708 * 109.46728 * 180.02562 * 19 18 12 21 20 O 1.21919 * 119.99939 * 0.02562 * 20 19 18 22 21 O 1.21918 * 119.99720 * 179.97438 * 20 19 18 23 22 C 1.46928 * 118.73982 * 53.53793 * 9 8 7 24 23 C 1.53039 * 109.46094 * 179.97438 * 6 5 4 25 24 O 1.43475 * 104.89131 * 320.65262 * 5 4 2 26 25 C 1.43956 * 104.84324 * 39.29388 * 25 5 4 27 26 C 1.52998 * 110.53296 * 217.70329 * 26 25 5 28 27 C 1.53011 * 110.31104 * 95.39038 * 26 25 5 29 28 H 1.08997 * 109.47266 * 299.14955 * 1 2 3 30 29 H 1.08991 * 109.47355 * 59.15390 * 1 2 3 31 30 H 1.09005 * 109.46780 * 179.15637 * 1 2 3 32 31 H 1.09004 * 109.47215 * 180.85013 * 3 2 1 33 32 H 1.09002 * 109.47273 * 300.84571 * 3 2 1 34 33 H 1.09005 * 109.47377 * 60.84660 * 3 2 1 35 34 H 1.09007 * 109.45589 * 299.96398 * 6 5 4 36 35 H 1.08997 * 109.38860 * 61.35979 * 7 6 5 37 36 H 1.09003 * 109.62046 * 301.25322 * 7 6 5 38 37 H 1.09002 * 109.58720 * 185.71834 * 8 7 6 39 38 H 1.08996 * 109.58651 * 65.43731 * 8 7 6 40 39 H 1.09000 * 109.47214 * 295.00106 * 18 12 10 41 40 H 1.09001 * 109.46843 * 55.00226 * 18 12 10 42 41 H 1.09000 * 109.47076 * 299.99920 * 19 18 12 43 42 H 1.08994 * 109.47145 * 60.00470 * 19 18 12 44 43 H 1.08998 * 109.58787 * 66.18123 * 23 9 8 45 44 H 1.09007 * 109.58600 * 186.46436 * 23 9 8 46 45 H 1.09002 * 109.49876 * 58.67291 * 24 6 5 47 46 H 1.09001 * 109.49731 * 298.57548 * 24 6 5 48 47 H 1.08997 * 109.47571 * 175.40905 * 27 26 25 49 48 H 1.08997 * 109.47017 * 295.41407 * 27 26 25 50 49 H 1.08999 * 109.46652 * 55.40803 * 27 26 25 51 50 H 1.08997 * 109.47039 * 304.71944 * 28 26 25 52 51 H 1.08998 * 109.46771 * 64.71696 * 28 26 25 53 52 H 1.08999 * 109.46764 * 184.71620 * 28 26 25 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 2.0619 1.4346 0.0000 4 8 2.0329 -0.7227 1.1434 5 6 4.5598 -1.6288 1.3942 6 6 4.3209 -2.3982 2.6957 7 6 5.6537 -2.5787 3.4290 8 7 6.6159 -3.2132 2.5178 9 6 7.2688 -4.3349 2.8810 10 8 7.0641 -4.8304 3.9688 11 6 8.2523 -4.9741 1.9348 12 1 8.8314 -4.1983 1.4340 13 7 9.1577 -5.8514 2.6889 14 1 8.6216 -6.5696 3.1523 15 1 9.8160 -6.2797 2.0553 16 1 9.6573 -5.3078 3.3766 17 6 7.4948 -5.7984 0.8919 18 6 8.4821 -6.3452 -0.1412 19 6 7.7358 -7.1566 -1.1688 20 8 6.5265 -7.2852 -1.0831 21 8 8.3414 -7.6836 -2.0864 22 6 6.8525 -2.6017 1.2029 23 6 5.5067 -2.4243 0.4928 24 8 2.8275 -1.8609 -0.6588 25 6 2.0673 -0.7750 -1.2203 26 6 0.9089 -1.3108 -2.0639 27 6 2.9709 0.1238 -2.0670 28 1 -0.3633 0.5005 0.8975 29 1 -0.3633 0.5269 -0.8822 30 1 -0.3633 -1.0276 -0.0151 31 1 3.1517 1.4180 -0.0152 32 1 1.6942 1.9585 -0.8823 33 1 1.7189 1.9494 0.8975 34 1 5.0045 -0.6603 1.6235 35 1 3.8968 -3.3755 2.4656 36 1 3.6300 -1.8411 3.3286 37 1 5.5066 -3.2121 4.3038 38 1 6.0333 -1.6061 3.7418 39 1 6.9868 -6.6281 1.3835 40 1 6.7598 -5.1665 0.3932 41 1 8.9901 -5.5156 -0.6329 42 1 9.2169 -6.9771 0.3575 43 1 7.3288 -1.6299 1.3322 44 1 7.4984 -3.2492 0.6097 45 1 5.6576 -1.8851 -0.4424 46 1 5.0737 -3.4025 0.2835 47 1 0.2981 -0.4783 -2.4130 48 1 1.3051 -1.8553 -2.9211 49 1 0.2982 -1.9808 -1.4587 50 1 3.8125 0.4643 -1.4639 51 1 3.3419 -0.4382 -2.9241 52 1 2.4018 0.9854 -2.4162 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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=0 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300008430920.mol2 53 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 20:54:38 Heat of formation + Delta-G solvation = -43.021760 kcal Electronic energy + Delta-G solvation = -32750.929727 eV Core-core repulsion = 28293.402936 eV Total energy + Delta-G solvation = -4457.526791 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.231 amu Computer time = 9.93 seconds Orbital eigenvalues (eV) -42.54079 -40.10153 -39.47175 -39.09735 -38.33082 -35.07748 -34.61690 -33.73983 -33.52954 -32.73671 -31.55266 -29.97018 -29.53156 -29.23909 -26.49023 -26.31585 -24.89609 -23.84396 -22.98442 -22.37055 -20.87460 -20.22049 -19.55123 -19.12116 -18.55905 -18.01389 -17.67491 -16.91334 -16.64150 -16.57622 -16.39286 -16.24045 -16.06095 -15.79175 -15.68452 -15.48921 -15.35009 -14.78655 -14.70881 -14.52578 -14.25074 -13.99741 -13.86827 -13.83406 -13.45965 -13.27561 -13.25888 -13.02191 -12.94477 -12.87204 -12.69372 -12.47554 -12.34570 -12.31835 -12.18415 -12.08458 -11.82839 -11.75943 -11.45401 -10.40913 -10.38299 -10.29585 -9.80348 -9.62675 -9.51260 -9.11688 -5.48267 -1.96805 0.83814 0.93167 1.58061 2.42482 2.68654 2.77014 2.90090 3.03798 3.21860 3.22973 3.34115 3.41609 3.48968 3.83936 3.89422 3.91322 4.00313 4.08349 4.10199 4.12571 4.17494 4.18143 4.26105 4.26715 4.33308 4.36027 4.44265 4.48661 4.56438 4.57100 4.58056 4.65334 4.72335 4.76280 4.78444 4.79458 4.83127 4.87236 4.92169 4.98505 5.00558 5.01638 5.10567 5.16296 5.22531 5.40891 5.60446 5.63989 6.14499 6.39613 6.70357 8.17544 8.28821 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C 0.142 3.858 3 C -0.142 4.142 4 O -0.645 6.645 5 C 0.368 3.632 6 C -0.187 4.187 7 C 0.142 3.858 8 N -0.609 5.609 9 C 0.520 3.480 10 O -0.537 6.537 11 C 0.037 3.963 12 H 0.219 0.781 13 N -0.605 5.605 14 H 0.445 0.555 15 H 0.457 0.543 16 H 0.458 0.542 17 C -0.116 4.116 18 C -0.167 4.167 19 C 0.443 3.557 20 O -0.745 6.745 21 O -0.760 6.760 22 C 0.121 3.879 23 C -0.191 4.191 24 O -0.639 6.639 25 C 0.142 3.858 26 C -0.152 4.152 27 C -0.143 4.143 28 H 0.056 0.944 29 H 0.072 0.928 30 H 0.036 0.964 31 H 0.070 0.930 32 H 0.069 0.931 33 H 0.058 0.942 34 H 0.202 0.798 35 H 0.079 0.921 36 H 0.125 0.875 37 H 0.125 0.875 38 H 0.146 0.854 39 H 0.074 0.926 40 H 0.087 0.913 41 H 0.114 0.886 42 H 0.112 0.888 43 H 0.162 0.838 44 H 0.145 0.855 45 H 0.130 0.870 46 H 0.079 0.921 47 H 0.074 0.926 48 H 0.050 0.950 49 H 0.036 0.964 50 H 0.072 0.928 51 H 0.052 0.948 52 H 0.071 0.929 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 20.781 13.877 21.662 33.070 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 -0.208 4.208 2 C 0.086 3.914 3 C -0.199 4.199 4 O -0.586 6.586 5 C 0.347 3.653 6 C -0.225 4.225 7 C 0.021 3.979 8 N -0.340 5.340 9 C 0.307 3.693 10 O -0.413 6.413 11 C -0.073 4.073 12 H 0.235 0.765 13 N -0.013 5.013 14 H 0.275 0.725 15 H 0.292 0.708 16 H 0.291 0.709 17 C -0.154 4.154 18 C -0.206 4.206 19 C 0.284 3.716 20 O -0.663 6.663 21 O -0.680 6.680 22 C -0.001 4.001 23 C -0.229 4.229 24 O -0.580 6.580 25 C 0.085 3.915 26 C -0.210 4.210 27 C -0.200 4.200 28 H 0.075 0.925 29 H 0.090 0.910 30 H 0.055 0.945 31 H 0.089 0.911 32 H 0.088 0.912 33 H 0.077 0.923 34 H 0.218 0.782 35 H 0.098 0.902 36 H 0.143 0.857 37 H 0.143 0.857 38 H 0.164 0.836 39 H 0.093 0.907 40 H 0.105 0.895 41 H 0.132 0.868 42 H 0.130 0.870 43 H 0.180 0.820 44 H 0.162 0.838 45 H 0.148 0.852 46 H 0.097 0.903 47 H 0.093 0.907 48 H 0.069 0.931 49 H 0.055 0.945 50 H 0.091 0.909 51 H 0.071 0.929 52 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 20.658 13.141 22.252 33.085 hybrid contribution -1.992 -0.766 -1.078 2.391 sum 18.667 12.376 21.174 30.821 Atomic orbital electron populations 1.22457 0.95973 1.00807 1.01602 1.23016 0.90985 0.89659 0.87781 1.22434 1.02075 0.93503 1.01882 1.94851 1.76818 1.59812 1.27147 1.32585 0.45575 1.04691 0.82409 1.23292 1.01850 1.03128 0.94208 1.22113 0.81337 1.02886 0.91601 1.48380 1.41658 1.26041 1.17949 1.20285 0.82444 0.79685 0.86908 1.90943 1.65243 1.61498 1.23663 1.22965 0.94769 0.96985 0.92535 0.76474 1.42039 1.18871 1.19748 1.20663 0.72451 0.70842 0.70876 1.21663 0.98629 1.00481 0.94669 1.22267 0.98964 1.01953 0.97389 1.19929 0.86248 0.80294 0.85079 1.90690 1.21570 1.71489 1.82593 1.90698 1.74357 1.59681 1.43294 1.22724 0.91118 1.05092 0.81160 1.23329 0.93578 1.03336 1.02654 1.94836 1.69603 1.43188 1.50328 1.22971 0.91785 0.90903 0.85847 1.22483 0.98993 1.00904 0.98571 1.22457 0.99744 0.99331 0.98467 0.92470 0.90959 0.94509 0.91124 0.91188 0.92312 0.78157 0.90191 0.85669 0.85693 0.83627 0.90719 0.89464 0.86825 0.86974 0.82034 0.83755 0.85161 0.90273 0.90691 0.93110 0.94508 0.90946 0.92933 0.90974 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 108. 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 -0.15 -2.11 7.78 71.98 0.56 -1.55 16 2 C 0.14 2.03 1.57 -10.38 -0.02 2.02 16 3 C -0.14 -0.82 7.79 71.98 0.56 -0.26 16 4 O -0.65 -12.10 14.24 -125.78 -1.79 -13.89 16 5 C 0.37 -4.65 6.42 30.63 0.20 -4.46 16 6 C -0.19 2.78 6.09 30.68 0.19 2.96 16 7 C 0.14 -3.58 6.43 86.36 0.56 -3.03 16 8 N -0.61 16.97 2.97 -818.91 -2.44 14.53 16 9 C 0.52 -14.75 6.89 87.66 0.60 -14.15 16 10 O -0.54 11.68 15.63 -3.01 -0.05 11.63 16 11 C 0.04 -1.32 2.16 44.17 0.10 -1.22 16 12 H 0.22 -10.02 6.79 -2.39 -0.02 -10.04 16 13 N -0.60 28.41 3.91 -171.80 -0.67 27.74 16 14 H 0.44 -19.94 8.46 -89.69 -0.76 -20.70 16 15 H 0.46 -22.85 7.26 -89.69 -0.65 -23.50 16 16 H 0.46 -25.15 8.96 -89.70 -0.80 -25.95 16 17 C -0.12 1.74 3.78 30.60 0.12 1.86 16 18 C -0.17 0.69 5.53 29.85 0.17 0.85 16 19 C 0.44 12.73 8.05 71.24 0.57 13.31 16 20 O -0.74 -28.92 16.88 19.06 0.32 -28.60 16 21 O -0.76 -31.99 18.00 19.06 0.34 -31.65 16 22 C 0.12 -3.62 5.76 86.36 0.50 -3.12 16 23 C -0.19 3.02 5.38 30.67 0.17 3.19 16 24 O -0.64 -13.27 13.64 -125.78 -1.72 -14.98 16 25 C 0.14 2.19 1.56 -10.38 -0.02 2.17 16 26 C -0.15 -2.45 7.78 71.98 0.56 -1.89 16 27 C -0.14 -1.05 7.78 71.99 0.56 -0.49 16 28 H 0.06 0.74 8.14 -2.39 -0.02 0.73 16 29 H 0.07 0.66 7.00 -2.39 -0.02 0.64 16 30 H 0.04 0.67 6.61 -2.38 -0.02 0.66 16 31 H 0.07 0.15 6.62 -2.39 -0.02 0.13 16 32 H 0.07 0.20 7.01 -2.39 -0.02 0.18 16 33 H 0.06 0.33 8.14 -2.38 -0.02 0.31 16 34 H 0.20 -4.93 8.14 -2.38 -0.02 -4.95 16 35 H 0.08 -0.56 8.14 -2.39 -0.02 -0.58 16 36 H 0.13 -1.58 8.14 -2.39 -0.02 -1.60 16 37 H 0.13 -2.76 7.00 -2.39 -0.02 -2.78 16 38 H 0.15 -4.79 8.14 -2.39 -0.02 -4.81 16 39 H 0.07 -0.68 8.10 -2.39 -0.02 -0.70 16 40 H 0.09 -0.75 6.93 -2.39 -0.02 -0.76 16 41 H 0.11 -1.19 8.14 -2.39 -0.02 -1.21 16 42 H 0.11 -1.65 6.74 -2.39 -0.02 -1.67 16 43 H 0.16 -6.36 8.14 -2.39 -0.02 -6.38 16 44 H 0.14 -4.82 4.84 -2.38 -0.01 -4.83 16 45 H 0.13 -1.88 8.14 -2.39 -0.02 -1.90 16 46 H 0.08 -0.44 8.14 -2.39 -0.02 -0.46 16 47 H 0.07 0.79 6.90 -2.39 -0.02 0.78 16 48 H 0.05 0.85 8.14 -2.39 -0.02 0.83 16 49 H 0.04 0.74 6.72 -2.39 -0.02 0.73 16 50 H 0.07 0.22 6.73 -2.39 -0.02 0.20 16 51 H 0.05 0.46 8.14 -2.39 -0.02 0.44 16 52 H 0.07 0.28 6.91 -2.39 -0.02 0.26 16 Total: 0.00 -142.64 393.31 -3.31 -145.94 By element: Atomic # 1 Polarization: -104.26 SS G_CDS: -2.67 Total: -106.93 kcal Atomic # 6 Polarization: -9.15 SS G_CDS: 5.36 Total: -3.79 kcal Atomic # 7 Polarization: 45.37 SS G_CDS: -3.11 Total: 42.27 kcal Atomic # 8 Polarization: -74.60 SS G_CDS: -2.89 Total: -77.49 kcal Total: -142.64 -3.31 -145.94 kcal The number of atoms in the molecule is 52 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. REAL300008430920.mol2 53 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 102.923 kcal (2) G-P(sol) polarization free energy of solvation -142.638 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -39.716 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.306 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -145.944 kcal (6) G-S(sol) free energy of system = (1) + (5) -43.022 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.93 seconds