Wall clock time and date at job start Mon Jan 13 2020 21:19:21 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 C 2 2 N 1.46492 * 1 3 3 C 1.46498 * 120.00351 * 2 1 4 4 C 1.50701 * 109.47525 * 89.99270 * 3 2 1 5 5 C 1.38208 * 120.00121 * 270.27647 * 4 3 2 6 6 C 1.38252 * 120.00258 * 179.97438 * 5 4 3 7 7 C 1.38217 * 119.99893 * 359.97438 * 6 5 4 8 8 C 1.38260 * 119.99584 * 359.97438 * 7 6 5 9 Xx 1.80999 * 119.99512 * 179.97438 * 8 7 6 10 9 F 7.25616 * 136.05679 * 81.64394 * 2 1 3 11 10 F 1.61000 * 90.00385 * 314.99759 * 9 8 7 12 11 F 1.60998 * 89.99916 * 134.99943 * 9 8 7 13 12 F 1.61000 * 90.00110 * 45.00183 * 9 8 7 14 13 F 1.60998 * 89.99975 * 224.99841 * 9 8 7 15 14 C 1.38211 * 120.00041 * 359.81214 * 8 7 6 16 15 C 1.34778 * 120.00034 * 179.97438 * 2 1 3 17 16 O 1.21526 * 120.00131 * 185.84001 * 16 2 1 18 17 C 1.48066 * 120.00024 * 5.84089 * 16 2 1 19 18 C 1.39774 * 120.45572 * 35.06935 * 18 16 2 20 19 C 1.38566 * 118.35797 * 179.97438 * 19 18 16 21 20 C 1.39308 * 119.17739 * 359.97438 * 20 19 18 22 21 C 1.48165 * 119.57530 * 179.97438 * 21 20 19 23 22 O 1.22211 * 120.00021 * 0.02562 * 22 21 20 24 23 O 1.22213 * 119.99865 * 180.02562 * 22 21 20 25 24 N 1.32802 * 120.84579 * 359.97438 * 21 20 19 26 25 C 1.31347 * 121.79585 * 359.76479 * 25 21 20 27 26 H 1.09003 * 109.46951 * 85.23874 * 1 2 3 28 27 H 1.09000 * 109.47216 * 205.23288 * 1 2 3 29 28 H 1.09002 * 109.47185 * 325.23577 * 1 2 3 30 29 H 1.09001 * 109.47318 * 209.99651 * 3 2 1 31 30 H 1.09008 * 109.46488 * 329.99248 * 3 2 1 32 31 H 1.08000 * 119.99753 * 359.97438 * 5 4 3 33 32 H 1.08007 * 120.00506 * 179.97438 * 6 5 4 34 33 H 1.07996 * 120.00190 * 179.97438 * 7 6 5 35 34 H 1.08002 * 119.99602 * 180.02562 * 15 8 7 36 35 H 1.07996 * 120.81839 * 359.95363 * 19 18 16 37 36 H 1.07995 * 120.40400 * 179.97438 * 20 19 18 38 37 H 1.07998 * 119.62682 * 179.97438 * 26 25 21 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 1.4649 0.0000 0.0000 3 6 2.1975 1.2687 0.0000 4 6 2.4486 1.7039 1.4208 5 6 1.5245 2.4972 2.0741 6 6 1.7546 2.8960 3.3777 7 6 2.9085 2.5009 4.0278 8 6 3.8324 1.7064 3.3746 9 9 6.6896 0.7318 4.9819 10 9 5.5469 2.6889 4.7759 11 9 5.1409 -0.3099 3.6756 12 9 4.4817 0.8255 5.5358 13 9 6.2060 1.5534 2.9157 14 6 3.6002 1.3041 2.0729 15 6 2.1388 -1.1672 0.0005 16 8 3.3494 -1.1699 0.1076 17 6 1.4043 -2.4462 -0.1294 18 6 0.2620 -2.5290 -0.9307 19 6 -0.3914 -3.7476 -1.0215 20 6 0.1087 -4.8405 -0.3171 21 6 -0.5833 -6.1475 -0.4074 22 8 -1.5858 -6.2618 -1.0970 23 8 -0.1515 -7.1113 0.2077 24 7 1.1977 -4.7258 0.4343 25 6 1.8478 -3.5896 0.5420 26 1 -0.3633 0.0853 -1.0241 27 1 -0.3634 -0.9296 0.4381 28 1 -0.3633 0.8442 0.5860 29 1 3.1499 1.1383 -0.5138 30 1 1.6084 2.0283 -0.5140 31 1 0.6226 2.8056 1.5662 32 1 1.0326 3.5164 3.8881 33 1 3.0885 2.8128 5.0460 34 1 4.3218 0.6831 1.5628 35 1 -0.1025 -1.6645 -1.4655 36 1 -1.2773 -3.8487 -1.6308 37 1 2.7295 -3.5357 1.1633 RHF calculation, no. of doubly occupied orbitals= 68 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300009700698.mol2 38 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 21:19:21 Heat of formation + Delta-G solvation = 249.551430 kcal Electronic energy + Delta-G solvation = -34653.048734 eV Core-core repulsion = 28790.398386 eV Total energy + Delta-G solvation = -5862.650348 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 363.091 amu Computer time = 21.79 seconds Orbital eigenvalues (eV) -44.38744 -44.27056 -44.16293 -44.09352 -43.58244 -42.00624 -41.18410 -40.25446 -39.04865 -36.96849 -35.18266 -34.28011 -32.99269 -32.40428 -32.21863 -28.59959 -27.64457 -25.67482 -24.57615 -23.88149 -22.91735 -21.34224 -20.83847 -18.48372 -18.20631 -17.94797 -17.78758 -17.14864 -16.95254 -16.67302 -16.04896 -15.76742 -15.66105 -15.46770 -15.37802 -15.15155 -15.03873 -15.00719 -14.86471 -14.73463 -14.56398 -14.38041 -14.24836 -14.17156 -14.14392 -13.90872 -13.88465 -13.74416 -13.70675 -13.63016 -13.61395 -13.29523 -13.09397 -12.86348 -12.65008 -12.27029 -11.90223 -11.48412 -11.42372 -10.94031 -10.81904 -10.71412 -10.56355 -10.54784 -10.42676 -10.23614 -9.89392 -9.78088 -5.27127 -4.82548 -3.03612 -0.64578 -0.57433 -0.45579 0.21586 1.47684 1.70083 2.16401 2.44392 2.73007 3.01169 3.18145 3.40166 3.43849 3.48237 3.56707 3.69133 3.71181 3.72595 3.93699 3.99295 4.23758 4.33262 4.35461 4.45938 4.60657 4.68542 4.69889 4.78497 4.80026 4.84216 4.95502 4.96857 5.09047 5.21036 5.39168 5.53083 6.08072 6.87742 6.92231 7.68265 8.12790 Molecular weight = 363.09amu Principal moments of inertia in cm(-1) A = 0.013268 B = 0.002810 C = 0.002530 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2109.825850 B = 9962.995054 C =11063.989260 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.050 3.950 2 N -0.597 5.597 3 C 0.152 3.848 4 C -0.054 4.054 5 C -0.058 4.058 6 C -0.035 4.035 7 C -0.114 4.114 8 C 0.317 3.683 9 F -0.218 7.218 10 F -0.154 7.154 11 F -0.170 7.170 12 F -0.165 7.165 13 F -0.166 7.166 14 C -0.117 4.117 15 C 0.572 3.428 16 O -0.558 6.558 17 C -0.184 4.184 18 C -0.022 4.022 19 C -0.136 4.136 20 C 0.058 3.942 21 C 0.511 3.489 22 O -0.705 6.705 23 O -0.709 6.709 24 N -0.491 5.491 25 C 0.126 3.874 26 H 0.097 0.903 27 H 0.061 0.939 28 H 0.122 0.878 29 H 0.089 0.911 30 H 0.176 0.824 31 H 0.228 0.772 32 H 0.233 0.767 33 H 0.187 0.813 34 H 0.155 0.845 35 H 0.206 0.794 36 H 0.156 0.844 37 H 0.159 0.841 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.073 39.227 0.698 39.444 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 -0.091 4.091 2 N -0.328 5.328 3 C 0.031 3.969 4 C -0.055 4.055 5 C -0.075 4.075 6 C -0.052 4.052 7 C -0.132 4.132 8 C 0.312 3.688 9 F -0.218 7.218 10 F -0.152 7.152 11 F -0.169 7.169 12 F -0.164 7.164 13 F -0.165 7.165 14 C -0.135 4.135 15 C 0.360 3.640 16 O -0.437 6.437 17 C -0.189 4.189 18 C -0.048 4.048 19 C -0.157 4.157 20 C -0.078 4.078 21 C 0.348 3.652 22 O -0.621 6.621 23 O -0.624 6.624 24 N -0.203 5.203 25 C -0.036 4.036 26 H 0.115 0.885 27 H 0.080 0.920 28 H 0.140 0.860 29 H 0.107 0.893 30 H 0.193 0.807 31 H 0.244 0.756 32 H 0.249 0.751 33 H 0.204 0.796 34 H 0.172 0.828 35 H 0.223 0.777 36 H 0.173 0.827 37 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges -3.431 38.090 1.115 38.261 hybrid contribution 1.976 -1.032 0.710 2.339 sum -1.455 37.058 1.825 37.132 Atomic orbital electron populations 1.22650 0.75985 1.05310 1.05124 1.47782 1.08843 1.03859 1.72353 1.20924 1.00658 0.85798 0.89529 1.20862 0.88691 0.97631 0.98345 1.22460 0.99539 0.91506 0.94018 1.22252 0.90803 0.97914 0.94190 1.22497 0.89362 0.95738 1.05599 1.27989 0.54094 1.02533 0.84134 2.00000 1.84161 1.46477 1.91135 1.99918 1.97110 1.23307 1.94905 1.99924 1.72398 1.44659 1.99879 1.99922 1.58653 1.73104 1.84695 1.99918 1.90807 1.58977 1.66826 1.22061 1.00121 1.01360 0.89979 1.18090 0.86217 0.83880 0.75815 1.90810 1.15196 1.87437 1.50275 1.21084 0.98988 0.95446 1.03374 1.22417 0.90541 0.97977 0.93819 1.22408 1.01861 0.92216 0.99173 1.23663 0.92193 0.99163 0.92828 1.17242 0.82608 0.85449 0.79925 1.90667 1.32467 1.88023 1.50980 1.90688 1.73288 1.43247 1.55192 1.67759 1.07687 1.27299 1.17533 1.23182 0.97410 0.86881 0.96112 0.88452 0.92041 0.85952 0.89262 0.80683 0.75593 0.75118 0.79557 0.82763 0.77746 0.82668 0.82385 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 388. 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 0.05 0.04 8.86 127.77 1.13 1.17 16 2 N -0.60 -4.91 2.86 -854.33 -2.44 -7.35 16 3 C 0.15 0.24 5.51 85.63 0.47 0.71 16 4 C -0.05 -0.15 5.46 -19.87 -0.11 -0.26 16 5 C -0.06 0.43 9.70 22.27 0.22 0.64 16 6 C -0.04 0.21 10.05 22.27 0.22 0.44 16 7 C -0.11 -0.68 8.62 22.27 0.19 -0.49 16 8 C 0.32 5.53 4.82 22.27 0.11 5.64 16 9 F -0.22 -9.59 16.66 44.97 0.75 -8.84 16 10 F -0.15 -4.70 15.31 44.97 0.69 -4.01 16 11 F -0.17 -6.69 15.31 44.97 0.69 -6.00 16 12 F -0.16 -5.50 15.32 44.97 0.69 -4.81 16 13 F -0.17 -5.87 15.31 44.97 0.69 -5.18 16 14 C -0.12 -1.72 8.11 22.27 0.18 -1.54 16 15 C 0.57 12.59 7.38 86.85 0.64 13.23 16 16 O -0.56 -16.69 15.62 -3.80 -0.06 -16.75 16 17 C -0.18 -5.24 5.18 -19.92 -0.10 -5.35 16 18 C -0.02 -0.55 7.73 22.72 0.18 -0.37 16 19 C -0.14 -5.15 9.62 22.61 0.22 -4.94 16 20 C 0.06 3.06 6.75 41.89 0.28 3.35 16 21 C 0.51 34.75 8.05 70.46 0.57 35.32 16 22 O -0.70 -49.23 17.21 18.08 0.31 -48.92 16 23 O -0.71 -53.98 17.78 18.07 0.32 -53.65 16 24 N -0.49 -25.16 10.07 -183.98 -1.85 -27.01 16 25 C 0.13 4.95 10.78 85.15 0.92 5.87 16 26 H 0.10 -0.37 7.06 -2.39 -0.02 -0.39 16 27 H 0.06 0.46 5.76 -2.39 -0.01 0.45 16 28 H 0.12 -1.04 8.11 -2.39 -0.02 -1.06 16 29 H 0.09 0.61 7.45 -2.39 -0.02 0.59 16 30 H 0.18 -1.81 8.02 -2.38 -0.02 -1.83 16 31 H 0.23 -4.18 8.06 -2.91 -0.02 -4.21 16 32 H 0.23 -3.65 8.06 -2.91 -0.02 -3.67 16 33 H 0.19 0.99 7.40 -2.91 -0.02 0.96 16 34 H 0.15 3.49 6.70 -2.91 -0.02 3.47 16 35 H 0.21 2.29 5.60 -2.91 -0.02 2.27 16 36 H 0.16 5.59 7.62 -2.91 -0.02 5.57 16 37 H 0.16 5.96 8.00 -2.91 -0.02 5.94 16 Total: -1.00 -125.67 345.90 4.66 -121.01 By element: Atomic # 1 Polarization: 8.34 SS G_CDS: -0.24 Total: 8.10 kcal Atomic # 6 Polarization: 48.31 SS G_CDS: 5.11 Total: 53.42 kcal Atomic # 7 Polarization: -30.07 SS G_CDS: -4.29 Total: -34.36 kcal Atomic # 8 Polarization: -119.90 SS G_CDS: 0.57 Total: -119.33 kcal Atomic # 9 Polarization: -32.34 SS G_CDS: 3.50 Total: -28.84 kcal Total: -125.67 4.66 -121.01 kcal The number of atoms in the molecule is 37 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. REAL300009700698.mol2 38 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 370.563 kcal (2) G-P(sol) polarization free energy of solvation -125.672 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 244.891 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.661 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.011 kcal (6) G-S(sol) free energy of system = (1) + (5) 249.551 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.79 seconds