Wall clock time and date at job start Fri Jan 17 2020 01:02:54 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 O 2 2 C 1.21928 * 1 3 3 O 1.21923 * 119.99764 * 2 1 4 4 C 1.50699 * 119.99991 * 180.02562 * 2 1 3 5 5 H 1.09006 * 109.47110 * 336.61446 * 4 2 1 6 6 C 1.53178 * 109.47789 * 216.60519 * 4 2 1 7 7 C 1.53147 * 108.88474 * 183.43973 * 6 4 2 8 8 C 1.52851 * 117.67835 * 268.50419 * 7 6 4 9 9 C 1.52804 * 117.75115 * 199.62403 * 7 6 4 10 10 C 1.53155 * 115.01239 * 53.93602 * 7 6 4 11 11 C 1.53184 * 108.87582 * 306.06185 * 10 7 6 12 12 C 1.52937 * 109.47667 * 96.62134 * 4 2 1 13 13 H 1.09007 * 109.35278 * 303.05346 * 12 4 2 14 14 N 1.46904 * 109.41467 * 62.87073 * 12 4 2 15 15 H 1.00901 * 109.46414 * 306.23587 * 14 12 4 16 16 H 1.00894 * 109.46606 * 66.23286 * 14 12 4 17 17 C 1.46901 * 109.47067 * 186.23659 * 14 12 4 18 18 C 1.50705 * 109.46770 * 179.97438 * 17 14 12 19 19 C 1.38342 * 119.93562 * 269.72255 * 18 17 14 20 20 C 1.38401 * 120.23999 * 179.76715 * 19 18 17 21 21 C 1.37955 * 120.12117 * 0.51063 * 20 19 18 22 22 C 1.39405 * 119.87532 * 359.74585 * 21 20 19 23 Xx 1.56999 * 120.11993 * 179.97438 * 22 21 20 24 23 O 1.42001 * 120.00144 * 180.02562 * 23 22 21 25 24 O 1.42001 * 120.00146 * 0.02607 * 23 22 21 26 25 C 1.37993 * 119.93440 * 89.99969 * 18 17 14 27 26 H 1.09007 * 109.56665 * 303.25930 * 6 4 2 28 27 H 1.08995 * 109.57120 * 63.61337 * 6 4 2 29 28 H 1.08998 * 117.50492 * 359.72599 * 8 7 6 30 29 H 1.08998 * 117.50294 * 144.77686 * 8 7 6 31 30 H 1.08997 * 117.50480 * 215.11172 * 9 7 6 32 31 H 1.09002 * 117.50299 * 0.12182 * 9 7 6 33 32 H 1.09001 * 109.57825 * 186.24472 * 10 7 6 34 33 H 1.09001 * 109.56860 * 65.87660 * 10 7 6 35 34 H 1.08994 * 109.47377 * 296.56954 * 11 10 7 36 35 H 1.09001 * 109.47167 * 176.56091 * 11 10 7 37 36 H 1.08999 * 109.47150 * 299.99650 * 17 14 12 38 37 H 1.08999 * 109.46899 * 60.00072 * 17 14 12 39 38 H 1.08001 * 119.88589 * 0.02562 * 19 18 17 40 39 H 1.07997 * 119.93690 * 180.23580 * 20 19 18 41 40 H 1.07999 * 120.05701 * 179.77012 * 21 20 19 42 41 H 0.96700 * 114.00026 * 179.97438 * 24 23 22 43 42 H 0.96694 * 114.00177 * 180.02562 * 25 23 22 44 43 H 1.07998 * 120.06809 * 359.95242 * 26 18 17 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 1.8289 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 1 1.3375 -2.0916 0.4070 6 6 3.2321 -1.1682 0.8606 7 6 4.0311 -2.4723 0.7813 8 6 3.7478 -3.5436 1.8341 9 6 5.0541 -2.7481 1.8823 10 6 4.3669 -2.9407 -0.6377 11 6 3.0721 -3.0225 -1.4521 12 6 2.3717 -1.6629 -1.4330 13 1 1.4786 -1.7067 -2.0565 14 7 3.2831 -0.6368 -1.9569 15 1 2.8589 0.2731 -1.8554 16 1 4.1504 -0.6629 -1.4421 17 6 3.5489 -0.8974 -3.3779 18 6 4.4834 0.1557 -3.9155 19 6 3.9712 1.3162 -4.4677 20 6 4.8237 2.2896 -4.9588 21 6 6.1896 2.1025 -4.9097 22 6 6.7109 0.9327 -4.3592 23 8 8.7927 -0.4793 -3.7400 24 8 9.1414 1.7082 -4.8089 25 6 5.8480 -0.0420 -3.8612 26 1 3.8408 -0.3439 0.4887 27 1 2.9479 -0.9765 1.8952 28 1 2.9943 -3.3204 2.5893 29 1 3.8044 -4.5857 1.5196 30 1 5.9702 -3.2668 1.5998 31 1 5.1604 -2.0013 2.6692 32 1 4.8350 -3.9242 -0.5965 33 1 5.0480 -2.2296 -1.1052 34 1 2.4157 -3.7756 -1.0163 35 1 3.3066 -3.2961 -2.4808 36 1 4.0071 -1.8803 -3.4875 37 1 2.6119 -0.8692 -3.9340 38 1 2.9025 1.4651 -4.5119 39 1 4.4187 3.1954 -5.3854 40 1 6.8538 2.8612 -5.2966 41 1 9.7586 -0.5238 -3.7486 42 1 10.0786 1.4839 -4.7296 43 1 6.2466 -0.9499 -3.4333 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300018538969.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:02:54 Heat of formation + Delta-G solvation = 76.301377 kcal Electronic energy + Delta-G solvation = -26448.631629 eV Core-core repulsion = 22617.859235 eV Total energy + Delta-G solvation = -3830.772394 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 292.173 amu Computer time = 0.95 seconds Orbital eigenvalues (eV) -43.01356 -41.02307 -39.32736 -38.91077 -35.10810 -35.00867 -33.20629 -32.94631 -32.59282 -32.27252 -32.22198 -28.70108 -27.51770 -24.95624 -24.06341 -23.43094 -22.89045 -22.65504 -20.16966 -20.04517 -19.56371 -18.52805 -17.73474 -17.13140 -16.98761 -16.62116 -16.51876 -15.91977 -15.83003 -15.76544 -15.52142 -15.26895 -15.18172 -14.88479 -14.64717 -14.45938 -14.20476 -13.92387 -13.74767 -13.47777 -12.95350 -12.85283 -12.77627 -12.46440 -12.31006 -12.16710 -11.83280 -11.37919 -11.26311 -10.99997 -10.88971 -10.81241 -10.62866 -10.44941 -10.33373 -10.25806 -9.56406 -6.63967 -2.93546 -0.80148 -0.61075 1.01954 1.88767 2.39598 2.62612 2.71017 2.81167 2.96063 3.10674 3.12679 3.34381 3.38267 3.48557 3.59338 3.63508 3.72372 3.74133 3.82735 3.88651 3.97077 4.10107 4.14527 4.17273 4.23696 4.29578 4.38887 4.47287 4.54143 4.67223 4.70974 4.72883 4.76477 4.77951 4.78914 4.91483 5.02722 5.03956 5.05119 5.11891 5.22522 5.26246 5.36351 6.30331 6.49286 7.97264 8.20177 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.733 6.733 2 C 0.469 3.531 3 O -0.715 6.715 4 C -0.155 4.155 5 H 0.093 0.907 6 C -0.072 4.072 7 C -0.125 4.125 8 C -0.179 4.179 9 C -0.181 4.181 10 C -0.097 4.097 11 C -0.130 4.130 12 C 0.072 3.928 13 H 0.159 0.841 14 N -0.510 5.510 15 H 0.434 0.566 16 H 0.425 0.575 17 C 0.041 3.959 18 C -0.082 4.082 19 C -0.057 4.057 20 C -0.051 4.051 21 C -0.096 4.096 22 C 0.307 3.693 23 O -0.729 6.729 24 O -0.754 6.754 25 C -0.081 4.081 26 H 0.078 0.922 27 H 0.037 0.963 28 H 0.073 0.927 29 H 0.111 0.889 30 H 0.110 0.890 31 H 0.078 0.922 32 H 0.098 0.902 33 H 0.091 0.909 34 H 0.101 0.899 35 H 0.143 0.857 36 H 0.183 0.817 37 H 0.194 0.806 38 H 0.211 0.789 39 H 0.209 0.791 40 H 0.168 0.832 41 H 0.336 0.664 42 H 0.332 0.668 43 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.953 -7.493 -12.179 14.331 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 -0.650 6.650 2 C 0.307 3.693 3 O -0.633 6.633 4 C -0.177 4.177 5 H 0.111 0.889 6 C -0.110 4.110 7 C -0.126 4.126 8 C -0.216 4.216 9 C -0.218 4.218 10 C -0.134 4.134 11 C -0.167 4.167 12 C -0.031 4.031 13 H 0.176 0.824 14 N -0.008 5.008 15 H 0.270 0.730 16 H 0.260 0.740 17 C -0.079 4.079 18 C -0.083 4.083 19 C -0.074 4.074 20 C -0.068 4.068 21 C -0.113 4.113 22 C 0.301 3.699 23 O -0.561 6.561 24 O -0.586 6.586 25 C -0.099 4.099 26 H 0.096 0.904 27 H 0.056 0.944 28 H 0.092 0.908 29 H 0.130 0.870 30 H 0.128 0.872 31 H 0.096 0.904 32 H 0.116 0.884 33 H 0.109 0.891 34 H 0.120 0.880 35 H 0.160 0.840 36 H 0.201 0.799 37 H 0.211 0.789 38 H 0.228 0.772 39 H 0.225 0.775 40 H 0.185 0.815 41 H 0.172 0.828 42 H 0.167 0.833 43 H 0.212 0.788 Dipole moment (debyes) X Y Z Total from point charges -0.927 -7.174 -12.385 14.343 hybrid contribution 3.007 0.340 1.342 3.311 sum 2.080 -6.834 -11.043 13.152 Atomic orbital electron populations 1.90771 1.20974 1.91267 1.62030 1.19161 0.86041 0.88208 0.75867 1.90666 1.73598 1.36223 1.62778 1.22427 0.98442 1.00957 0.95824 0.88872 1.21011 0.94383 0.95962 0.99598 1.21626 1.01627 0.95815 0.93482 1.23065 0.99194 0.97607 1.01740 1.23056 0.94212 1.03383 1.01103 1.21447 0.97469 1.03956 0.90541 1.22235 0.96888 0.92760 1.04802 1.22922 0.95503 0.89029 0.95685 0.82352 1.44702 1.19814 1.20214 1.16026 0.72981 0.73980 1.23063 1.05167 1.01479 0.78196 1.19632 0.86688 0.97992 1.03940 1.22487 1.04780 0.89877 0.90293 1.21916 0.84561 1.02551 0.97797 1.22289 0.95806 0.95784 0.97458 1.28608 0.34726 0.97761 1.08829 1.93331 1.23358 1.50887 1.88503 1.93399 1.24640 1.51716 1.88823 1.21901 0.88591 1.01074 0.98330 0.90356 0.94442 0.90833 0.87041 0.87185 0.90350 0.88384 0.89066 0.88018 0.83955 0.79934 0.78883 0.77204 0.77458 0.81470 0.82839 0.83312 0.78763 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -23.11 18.00 19.03 0.34 -22.77 16 2 C 0.47 8.35 6.51 71.24 0.46 8.82 16 3 O -0.71 -15.28 15.79 19.04 0.30 -14.98 16 4 C -0.16 0.12 2.41 -11.50 -0.03 0.09 16 5 H 0.09 0.28 8.14 -2.38 -0.02 0.26 16 6 C -0.07 0.13 4.26 30.70 0.13 0.26 16 7 C -0.13 1.13 1.97 -52.20 -0.10 1.03 16 8 C -0.18 0.85 9.93 30.55 0.30 1.15 16 9 C -0.18 0.91 9.99 30.54 0.31 1.21 16 10 C -0.10 1.95 5.24 30.71 0.16 2.11 16 11 C -0.13 3.19 5.17 30.64 0.16 3.35 16 12 C 0.07 -1.39 2.21 44.88 0.10 -1.29 16 13 H 0.16 -3.53 8.07 -2.38 -0.02 -3.55 16 14 N -0.51 13.38 1.36 -495.75 -0.68 12.70 16 15 H 0.43 -8.90 6.54 -89.69 -0.59 -9.49 16 16 H 0.43 -11.48 4.98 -89.70 -0.45 -11.92 16 17 C 0.04 -1.46 5.23 85.56 0.45 -1.02 16 18 C -0.08 2.37 5.35 -19.90 -0.11 2.26 16 19 C -0.06 1.63 9.70 22.33 0.22 1.84 16 20 C -0.05 1.19 10.03 22.24 0.22 1.41 16 21 C -0.10 1.25 9.75 22.48 0.22 1.47 16 22 C 0.31 -2.37 9.80 22.83 0.22 -2.15 16 23 O -0.73 -9.25 17.25 -127.47 -2.20 -11.45 16 24 O -0.75 -12.93 17.25 -127.47 -2.20 -15.12 16 25 C -0.08 1.61 9.40 22.49 0.21 1.82 16 26 H 0.08 -0.31 6.57 -2.38 -0.02 -0.32 16 27 H 0.04 0.27 8.09 -2.39 -0.02 0.25 16 28 H 0.07 0.01 8.14 -2.39 -0.02 -0.01 16 29 H 0.11 -0.88 8.14 -2.39 -0.02 -0.90 16 30 H 0.11 -0.84 8.14 -2.39 -0.02 -0.86 16 31 H 0.08 -0.09 8.14 -2.39 -0.02 -0.11 16 32 H 0.10 -1.94 8.09 -2.39 -0.02 -1.96 16 33 H 0.09 -2.35 6.66 -2.39 -0.02 -2.37 16 34 H 0.10 -2.10 8.14 -2.39 -0.02 -2.12 16 35 H 0.14 -4.91 6.56 -2.39 -0.02 -4.93 16 36 H 0.18 -7.65 6.31 -2.39 -0.02 -7.67 16 37 H 0.19 -8.11 8.04 -2.39 -0.02 -8.13 16 38 H 0.21 -7.37 8.06 -2.91 -0.02 -7.39 16 39 H 0.21 -5.83 8.06 -2.91 -0.02 -5.85 16 40 H 0.17 -1.52 7.77 -2.91 -0.02 -1.54 16 41 H 0.34 3.72 8.90 -74.06 -0.66 3.06 16 42 H 0.33 4.77 8.90 -74.06 -0.66 4.11 16 43 H 0.20 -4.20 7.77 -2.91 -0.02 -4.22 16 Total: 0.00 -90.70 344.83 -4.21 -94.90 By element: Atomic # 1 Polarization: -62.96 SS G_CDS: -2.70 Total: -65.67 kcal Atomic # 6 Polarization: 19.45 SS G_CDS: 2.93 Total: 22.38 kcal Atomic # 7 Polarization: 13.38 SS G_CDS: -0.68 Total: 12.70 kcal Atomic # 8 Polarization: -60.57 SS G_CDS: -3.75 Total: -64.32 kcal Total: -90.70 -4.21 -94.90 kcal The number of atoms in the molecule is 43 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. REAL300018538969.mol2 44 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 171.204 kcal (2) G-P(sol) polarization free energy of solvation -90.697 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 80.507 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.206 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -94.903 kcal (6) G-S(sol) free energy of system = (1) + (5) 76.301 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.95 seconds