Wall clock time and date at job start Fri Jan 17 2020 01:29:23 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 1.21924 * 1 3 3 O 1.21917 * 120.00005 * 2 1 4 4 C 1.50696 * 119.99723 * 179.97438 * 2 1 3 5 5 C 1.56167 * 116.61706 * 61.01867 * 4 2 1 6 6 C 1.54710 * 103.85095 * 163.68980 * 5 4 2 7 7 C 1.55925 * 104.50642 * 358.54442 * 6 5 4 8 8 C 1.52993 * 115.65168 * 199.51181 * 7 6 5 9 9 N 1.46905 * 109.46856 * 303.98762 * 8 7 6 10 10 H 1.00904 * 109.46595 * 299.99527 * 9 8 7 11 11 H 1.00894 * 109.47240 * 59.99660 * 9 8 7 12 12 C 1.46897 * 109.47064 * 179.97438 * 9 8 7 13 13 C 1.50700 * 109.47358 * 179.97438 * 12 9 8 14 14 C 1.37953 * 120.06530 * 260.00254 * 13 12 9 15 15 C 1.38386 * 120.12607 * 179.97438 * 14 13 12 16 16 C 1.38347 * 120.24619 * 359.97438 * 15 14 13 17 17 C 1.38003 * 120.11958 * 359.97438 * 16 15 14 18 18 C 1.39370 * 119.87560 * 359.76867 * 17 16 15 19 Xx 1.56995 * 120.12170 * 180.22712 * 18 17 16 20 19 O 1.42002 * 119.99742 * 180.27225 * 19 18 17 21 20 O 1.42000 * 120.00179 * 0.27761 * 19 18 17 22 21 C 1.57058 * 100.74034 * 326.15612 * 7 6 5 23 22 O 1.48978 * 103.84265 * 70.61105 * 7 6 5 24 23 C 1.44031 * 107.65317 * 290.10228 * 23 7 6 25 24 H 1.08996 * 110.55385 * 45.09420 * 5 4 2 26 25 H 1.09002 * 110.67221 * 282.33807 * 5 4 2 27 26 H 1.09002 * 110.45157 * 117.33766 * 6 5 4 28 27 H 1.08996 * 110.44732 * 239.75379 * 6 5 4 29 28 H 1.08999 * 109.47382 * 63.98257 * 8 7 6 30 29 H 1.08999 * 109.47608 * 183.98543 * 8 7 6 31 30 H 1.08999 * 109.47343 * 299.99599 * 12 9 8 32 31 H 1.08999 * 109.47438 * 59.99757 * 12 9 8 33 32 H 1.08008 * 119.93568 * 359.97257 * 14 13 12 34 33 H 1.07997 * 119.88027 * 179.97438 * 15 14 13 35 34 H 1.08000 * 119.94343 * 179.97438 * 16 15 14 36 35 H 1.07999 * 120.06270 * 180.02562 * 17 16 15 37 36 H 0.96706 * 113.99513 * 180.02562 * 20 19 18 38 37 H 0.96705 * 114.00140 * 179.97438 * 21 19 18 39 38 H 1.09000 * 112.20136 * 298.30241 * 22 7 6 40 39 H 1.08998 * 112.29946 * 171.13180 * 22 7 6 41 40 H 1.08996 * 110.23506 * 240.07099 * 24 23 7 42 41 H 1.08998 * 110.30830 * 118.13500 * 24 23 7 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.7366 -2.2498 -1.2203 6 6 2.9156 -3.2490 -1.1489 7 6 3.7528 -2.7780 0.0793 8 6 5.1998 -3.2729 0.1236 9 7 5.2176 -4.7404 0.0571 10 1 4.7086 -5.1187 0.8419 11 1 4.7846 -5.0434 -0.8023 12 6 6.6070 -5.2156 0.0990 13 6 6.6253 -6.7209 0.0314 14 6 6.7872 -7.4625 1.1833 15 6 6.8037 -8.8450 1.1228 16 6 6.6576 -9.4911 -0.0918 17 6 6.4940 -8.7593 -1.2503 18 6 6.4712 -7.3669 -1.1944 19 8 6.2631 -5.1101 -2.4489 20 8 6.1241 -7.1893 -3.7554 21 6 3.5431 -1.2236 -0.0021 22 8 2.8962 -3.1237 1.2482 23 6 1.7603 -2.2383 1.2342 24 1 1.7689 -1.6858 -2.1525 25 1 0.7853 -2.7731 -1.1237 26 1 2.5468 -4.2627 -0.9923 27 1 3.5132 -3.1984 -2.0590 28 1 5.7497 -2.8642 -0.7241 29 1 5.6676 -2.9456 1.0521 30 1 7.1565 -4.8068 -0.7490 31 1 7.0752 -4.8882 1.0272 32 1 6.9013 -6.9632 2.1342 33 1 6.9311 -9.4216 2.0270 34 1 6.6716 -10.5703 -0.1334 35 1 6.3796 -9.2647 -2.1979 36 1 6.1399 -4.6821 -3.3074 37 1 6.0123 -6.5904 -4.5064 38 1 3.9337 -0.8034 -0.9289 39 1 3.9318 -0.7073 0.8756 40 1 1.7296 -1.6499 2.1512 41 1 0.8379 -2.8080 1.1215 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 REAL300018692299.mol2 42 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 01:29:23 Heat of formation + Delta-G solvation = 34.327981 kcal Electronic energy + Delta-G solvation = -26480.454422 eV Core-core repulsion = 22484.717352 eV Total energy + Delta-G solvation = -3995.737070 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.157 amu Computer time = 1.01 seconds Orbital eigenvalues (eV) -42.44216 -41.43107 -39.91904 -39.06258 -35.08004 -34.81641 -34.02225 -33.12463 -32.51690 -32.19583 -31.52526 -29.95556 -27.80045 -26.31899 -25.22033 -24.02787 -23.33437 -22.77360 -21.28720 -19.95479 -19.55103 -18.41385 -17.58586 -17.51767 -17.35097 -16.81268 -16.67912 -16.38459 -15.95913 -15.78660 -15.72468 -15.44645 -15.25389 -15.02778 -14.78112 -14.44333 -14.29211 -13.94533 -13.78463 -13.63637 -13.44798 -13.17400 -13.00214 -12.76491 -12.37948 -12.29962 -12.05100 -11.38996 -11.31805 -11.15382 -10.76674 -10.73186 -10.65871 -10.50456 -10.41609 -10.10516 -9.73240 -6.53848 -3.01659 -0.79722 -0.43916 0.99214 1.98182 2.03876 2.42441 2.65787 2.73408 2.92431 3.01829 3.16572 3.22881 3.25779 3.39954 3.63339 3.69687 3.73419 3.84834 3.87706 3.91916 4.05840 4.14096 4.16839 4.25236 4.35555 4.41933 4.45073 4.47952 4.54341 4.56674 4.66512 4.72473 4.75134 4.79907 4.87248 4.94326 4.99315 4.99726 5.11110 5.19580 5.37370 6.39643 6.57915 7.91564 8.19985 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.739 6.739 2 C 0.491 3.509 3 O -0.731 6.731 4 C -0.178 4.178 5 C -0.110 4.110 6 C -0.135 4.135 7 C 0.075 3.925 8 C 0.062 3.938 9 N -0.496 5.496 10 H 0.443 0.557 11 H 0.430 0.570 12 C 0.049 3.951 13 C -0.121 4.121 14 C -0.026 4.026 15 C -0.091 4.091 16 C -0.039 4.039 17 C -0.132 4.132 18 C 0.326 3.674 19 O -0.707 6.707 20 O -0.756 6.756 21 C -0.110 4.110 22 O -0.365 6.365 23 C 0.091 3.909 24 H 0.045 0.955 25 H 0.057 0.943 26 H 0.105 0.895 27 H 0.108 0.892 28 H 0.165 0.835 29 H 0.182 0.818 30 H 0.152 0.848 31 H 0.203 0.797 32 H 0.233 0.767 33 H 0.200 0.800 34 H 0.192 0.808 35 H 0.161 0.839 36 H 0.347 0.653 37 H 0.332 0.668 38 H 0.086 0.914 39 H 0.078 0.922 40 H 0.051 0.949 41 H 0.072 0.928 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 25.747 -31.513 9.201 41.721 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 -0.658 6.658 2 C 0.330 3.670 3 O -0.649 6.649 4 C -0.181 4.181 5 C -0.148 4.148 6 C -0.172 4.172 7 C 0.036 3.964 8 C -0.060 4.060 9 N 0.009 4.991 10 H 0.278 0.722 11 H 0.265 0.735 12 C -0.072 4.072 13 C -0.121 4.121 14 C -0.043 4.043 15 C -0.108 4.108 16 C -0.056 4.056 17 C -0.150 4.150 18 C 0.318 3.682 19 O -0.541 6.541 20 O -0.586 6.586 21 C -0.148 4.148 22 O -0.285 6.285 23 C 0.014 3.986 24 H 0.064 0.936 25 H 0.076 0.924 26 H 0.124 0.876 27 H 0.127 0.873 28 H 0.183 0.817 29 H 0.199 0.801 30 H 0.169 0.831 31 H 0.221 0.779 32 H 0.250 0.750 33 H 0.217 0.783 34 H 0.209 0.791 35 H 0.178 0.822 36 H 0.185 0.815 37 H 0.166 0.834 38 H 0.105 0.895 39 H 0.097 0.903 40 H 0.070 0.930 41 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 26.021 -31.966 10.614 42.563 hybrid contribution -1.703 1.618 -3.092 3.883 sum 24.318 -30.348 7.522 39.610 Atomic orbital electron populations 1.90629 1.20476 1.91521 1.63155 1.18537 0.85685 0.87710 0.75029 1.90609 1.74368 1.37006 1.62962 1.24544 0.98388 0.96653 0.98504 1.22507 1.00017 0.96260 0.95983 1.23229 0.95855 0.99298 0.98810 1.24789 0.91358 0.93872 0.86368 1.23185 0.92257 0.77004 1.13557 1.44084 1.17132 1.15184 1.22654 0.72237 0.73463 1.22797 0.81673 0.88790 1.13903 1.20586 1.08038 0.98338 0.85173 1.22313 0.93205 0.93557 0.95214 1.22442 0.93160 0.95370 0.99830 1.22028 0.94161 1.02463 0.86971 1.22138 1.00768 0.89162 1.02885 1.29085 1.08649 0.79229 0.51192 1.92967 1.97282 1.35843 1.28024 1.93402 1.98681 1.33877 1.32650 1.23741 0.92580 0.94990 1.03521 1.89296 1.34803 1.56432 1.48015 1.22935 0.89180 0.90465 0.96062 0.93631 0.92370 0.87646 0.87349 0.81737 0.80060 0.83096 0.77947 0.75046 0.78322 0.79098 0.82208 0.81467 0.83367 0.89505 0.90344 0.93030 0.91035 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 16. 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 -0.74 -39.72 18.00 19.04 0.34 -39.38 16 2 C 0.49 21.87 7.51 71.23 0.54 22.40 16 3 O -0.73 -37.85 17.46 19.06 0.33 -37.51 16 4 C -0.18 -3.81 1.43 -49.24 -0.07 -3.88 16 5 C -0.11 -1.38 5.93 32.28 0.19 -1.19 16 6 C -0.13 0.95 5.14 32.19 0.17 1.11 16 7 C 0.07 -0.85 1.61 -8.36 -0.01 -0.87 16 8 C 0.06 -1.88 5.51 86.30 0.48 -1.40 16 9 N -0.50 18.47 1.57 -517.94 -0.81 17.65 16 10 H 0.44 -18.97 8.67 -89.69 -0.78 -19.75 16 11 H 0.43 -14.02 6.17 -89.70 -0.55 -14.57 16 12 C 0.05 -1.92 4.64 85.56 0.40 -1.52 16 13 C -0.12 4.22 5.38 -19.65 -0.11 4.12 16 14 C -0.03 1.05 9.66 22.24 0.21 1.26 16 15 C -0.09 3.37 10.04 22.33 0.22 3.59 16 16 C -0.04 1.20 10.03 22.24 0.22 1.43 16 17 C -0.13 3.02 9.75 22.49 0.22 3.24 16 18 C 0.33 -7.41 9.76 22.83 0.22 -7.18 16 19 O -0.71 10.30 12.33 -127.47 -1.57 8.73 16 20 O -0.76 -2.96 17.25 -127.47 -2.20 -5.16 16 21 C -0.11 -0.75 5.71 33.52 0.19 -0.55 16 22 O -0.37 1.69 11.27 -148.98 -1.68 0.01 16 23 C 0.09 1.13 6.75 73.07 0.49 1.63 16 24 H 0.04 0.78 8.14 -2.39 -0.02 0.76 16 25 H 0.06 0.87 7.88 -2.39 -0.02 0.85 16 26 H 0.11 -1.34 8.14 -2.39 -0.02 -1.36 16 27 H 0.11 -1.25 8.14 -2.39 -0.02 -1.27 16 28 H 0.16 -5.16 8.14 -2.39 -0.02 -5.18 16 29 H 0.18 -6.66 8.14 -2.39 -0.02 -6.68 16 30 H 0.15 -5.00 5.80 -2.39 -0.01 -5.01 16 31 H 0.20 -10.08 8.00 -2.39 -0.02 -10.10 16 32 H 0.23 -11.53 8.03 -2.91 -0.02 -11.55 16 33 H 0.20 -8.24 8.06 -2.91 -0.02 -8.26 16 34 H 0.19 -6.48 8.06 -2.91 -0.02 -6.50 16 35 H 0.16 -2.72 7.77 -2.91 -0.02 -2.74 16 36 H 0.35 -3.98 8.90 -74.05 -0.66 -4.64 16 37 H 0.33 0.76 8.90 -74.05 -0.66 0.11 16 38 H 0.09 0.64 8.14 -2.39 -0.02 0.62 16 39 H 0.08 0.66 8.14 -2.39 -0.02 0.64 16 40 H 0.05 0.86 8.14 -2.39 -0.02 0.84 16 41 H 0.07 0.97 7.84 -2.39 -0.02 0.95 16 Total: 0.00 -121.14 335.96 -5.19 -126.33 By element: Atomic # 1 Polarization: -89.88 SS G_CDS: -2.97 Total: -92.85 kcal Atomic # 6 Polarization: 18.82 SS G_CDS: 3.36 Total: 22.18 kcal Atomic # 7 Polarization: 18.47 SS G_CDS: -0.81 Total: 17.65 kcal Atomic # 8 Polarization: -68.54 SS G_CDS: -4.77 Total: -73.31 kcal Total: -121.14 -5.19 -126.33 kcal The number of atoms in the molecule is 41 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. REAL300018692299.mol2 42 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 160.660 kcal (2) G-P(sol) polarization free energy of solvation -121.140 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 39.519 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.191 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -126.332 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.328 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.01 seconds