Wall clock time and date at job start Tue Jan 14 2020 13:50:14 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 * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* 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 O 1.42899 * 1 3 3 C 1.42903 * 113.99909 * 2 1 4 4 C 1.52991 * 109.47348 * 180.02562 * 3 2 1 5 5 N 1.46499 * 109.47343 * 64.99888 * 4 3 2 6 6 C 1.46495 * 119.99664 * 90.00113 * 5 4 3 7 7 C 1.53003 * 109.47485 * 90.00469 * 6 5 4 8 8 C 1.50700 * 109.47418 * 179.97438 * 7 6 5 9 9 O 1.21910 * 119.99959 * 359.97438 * 8 7 6 10 10 O 1.21927 * 119.99775 * 179.97438 * 8 7 6 11 11 C 1.34778 * 119.99928 * 270.00087 * 5 4 3 12 12 O 1.21583 * 120.00228 * 359.97438 * 11 5 4 13 13 N 1.34782 * 119.99477 * 179.97438 * 11 5 4 14 14 C 1.39944 * 119.99505 * 175.39294 * 13 11 5 15 15 C 1.38851 * 120.06936 * 35.34575 * 14 13 11 16 16 C 1.38138 * 119.92692 * 179.97438 * 15 14 13 17 17 C 1.38253 * 120.07200 * 0.02562 * 16 15 14 18 18 C 1.38306 * 120.13939 * 359.97438 * 17 16 15 19 Xx 1.81005 * 119.96374 * 179.97438 * 18 17 16 20 19 F 8.83850 * 121.36383 * 86.52468 * 5 1 2 21 20 F 1.61003 * 89.99797 * 314.99644 * 19 18 17 22 21 F 1.60993 * 90.00135 * 135.00118 * 19 18 17 23 22 F 1.60998 * 90.00262 * 44.99835 * 19 18 17 24 23 F 1.61004 * 89.99998 * 224.99938 * 19 18 17 25 24 C 1.38091 * 120.07310 * 359.70313 * 18 17 16 26 25 H 1.09000 * 109.47360 * 60.00441 * 1 2 3 27 26 H 1.08997 * 109.46655 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.46981 * 299.99360 * 1 2 3 29 28 H 1.09007 * 109.46986 * 300.00554 * 3 2 1 30 29 H 1.09000 * 109.46728 * 59.99978 * 3 2 1 31 30 H 1.08998 * 109.47318 * 185.00295 * 4 3 2 32 31 H 1.09002 * 109.47177 * 305.00187 * 4 3 2 33 32 H 1.09006 * 109.47312 * 209.99886 * 6 5 4 34 33 H 1.08992 * 109.47748 * 329.99994 * 6 5 4 35 34 H 1.09006 * 109.46370 * 299.99994 * 7 6 5 36 35 H 1.09005 * 109.47189 * 59.99338 * 7 6 5 37 36 H 0.96995 * 120.00510 * 355.39273 * 13 11 5 38 37 H 1.08002 * 120.03668 * 359.94896 * 15 14 13 39 38 H 1.07999 * 119.96515 * 179.97438 * 16 15 14 40 39 H 1.08005 * 119.93344 * 179.97438 * 17 16 15 41 40 H 1.07993 * 120.04203 * 180.02562 * 25 18 17 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 8 1.4290 0.0000 0.0000 3 6 2.0102 1.3055 0.0000 4 6 3.5353 1.1848 -0.0006 5 7 3.9756 0.5646 -1.2527 6 6 4.2863 1.4008 -2.4147 7 6 5.7664 1.7871 -2.3841 8 6 6.0861 2.6469 -3.5797 9 8 5.2114 2.9245 -4.3822 10 8 7.2196 3.0648 -3.7445 11 6 4.0949 -0.7754 -1.3355 12 8 3.8375 -1.4694 -0.3709 13 7 4.4995 -1.3460 -2.4876 14 6 4.7162 -2.7273 -2.5459 15 6 3.9087 -3.5896 -1.8162 16 6 4.1249 -4.9526 -1.8764 17 6 5.1442 -5.4584 -2.6615 18 6 5.9502 -4.6021 -3.3895 19 9 8.4729 -5.8636 -5.3236 20 9 7.7178 -6.2493 -3.2138 21 9 6.8501 -4.2895 -5.6168 22 9 6.2856 -6.4006 -4.9774 23 9 8.2823 -4.1382 -3.8532 24 6 5.7351 -3.2390 -3.3389 25 1 -0.3634 0.5138 -0.8900 26 1 -0.3632 -1.0277 -0.0005 27 1 -0.3633 0.5137 0.8900 28 1 1.6885 1.8465 -0.8900 29 1 1.6885 1.8463 0.8900 30 1 3.9784 2.1766 0.0890 31 1 3.8514 0.5683 0.8409 32 1 4.0745 0.8460 -3.3288 33 1 3.6748 2.3027 -2.3873 34 1 5.9782 2.3420 -1.4700 35 1 6.3780 0.8852 -2.4115 36 1 4.6404 -0.7992 -3.2763 37 1 3.1127 -3.1950 -1.2021 38 1 3.4974 -5.6238 -1.3088 39 1 5.3115 -6.5245 -2.7065 40 1 6.3645 -2.5709 -3.9079 RHF calculation, no. of doubly occupied orbitals= 69 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=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013493721.mol2 41 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 13:50:14 Heat of formation + Delta-G solvation = 216.507065 kcal Electronic energy + Delta-G solvation = -35674.463031 eV Core-core repulsion = 29693.526904 eV Total energy + Delta-G solvation = -5980.936127 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 359.121 amu Computer time = 18.89 seconds Orbital eigenvalues (eV) -43.62538 -43.33165 -42.52243 -42.37339 -41.81114 -41.30027 -39.63871 -37.91411 -37.39870 -35.76288 -35.25275 -32.45424 -31.73561 -31.24081 -30.30805 -28.78718 -26.44313 -24.05473 -23.72345 -23.43746 -22.24152 -19.93571 -18.66852 -17.91436 -17.49050 -17.11076 -16.52249 -16.33783 -16.14190 -15.47501 -15.28604 -14.80949 -14.60820 -14.47308 -14.29262 -14.20282 -14.06898 -13.80351 -13.75074 -13.57502 -13.40382 -13.18082 -13.00410 -12.79101 -12.73706 -12.57014 -12.48163 -12.42639 -12.36823 -12.33748 -12.16846 -12.02862 -11.76549 -11.73339 -11.50147 -11.30309 -11.19619 -11.06852 -10.60771 -10.37845 -10.15042 -9.92248 -9.76394 -9.72390 -9.04124 -8.63532 -7.84416 -7.72148 -7.26343 -4.14993 -3.31148 -2.23518 0.20267 0.27135 2.22490 2.59213 3.08415 3.46285 3.69967 3.73233 3.99181 4.13832 4.39402 4.44482 4.86969 4.92840 4.99913 5.09116 5.15682 5.22076 5.23295 5.25664 5.34643 5.41933 5.46489 5.48297 5.51840 5.64961 5.71339 5.80755 5.99217 6.13538 6.18205 6.52213 6.58376 6.69760 6.80452 7.05779 7.60625 8.29692 10.36109 10.70856 Molecular weight = 359.12amu Principal moments of inertia in cm(-1) A = 0.009378 B = 0.003577 C = 0.002763 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2985.011741 B = 7825.841838 C =10130.179789 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.031 3.969 2 O -0.372 6.372 3 C 0.041 3.959 4 C 0.133 3.867 5 N -0.611 5.611 6 C 0.125 3.875 7 C -0.203 4.203 8 C 0.493 3.507 9 O -0.697 6.697 10 O -0.695 6.695 11 C 0.714 3.286 12 O -0.562 6.562 13 N -0.681 5.681 14 C 0.235 3.765 15 C -0.098 4.098 16 C -0.055 4.055 17 C -0.121 4.121 18 C 0.343 3.657 19 F -0.122 7.122 20 F -0.063 7.063 21 F -0.182 7.182 22 F -0.295 7.295 23 F -0.091 7.091 24 C -0.152 4.152 25 H 0.037 0.963 26 H 0.082 0.918 27 H 0.037 0.963 28 H 0.053 0.947 29 H 0.058 0.942 30 H 0.098 0.902 31 H 0.094 0.906 32 H 0.074 0.926 33 H 0.089 0.911 34 H 0.066 0.934 35 H 0.059 0.941 36 H 0.422 0.578 37 H 0.182 0.818 38 H 0.178 0.822 39 H 0.175 0.825 40 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -12.993 -13.221 12.323 22.259 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 -0.065 4.065 2 O -0.291 6.291 3 C -0.037 4.037 4 C 0.009 3.991 5 N -0.346 5.346 6 C 0.004 3.996 7 C -0.244 4.244 8 C 0.328 3.672 9 O -0.614 6.614 10 O -0.611 6.611 11 C 0.417 3.583 12 O -0.438 6.438 13 N -0.329 5.329 14 C 0.136 3.864 15 C -0.118 4.118 16 C -0.073 4.073 17 C -0.140 4.140 18 C 0.334 3.666 19 F -0.122 7.122 20 F -0.062 7.062 21 F -0.180 7.180 22 F -0.291 7.291 23 F -0.089 7.089 24 C -0.173 4.173 25 H 0.056 0.944 26 H 0.101 0.899 27 H 0.056 0.944 28 H 0.071 0.929 29 H 0.076 0.924 30 H 0.116 0.884 31 H 0.112 0.888 32 H 0.093 0.907 33 H 0.107 0.893 34 H 0.084 0.916 35 H 0.078 0.922 36 H 0.263 0.737 37 H 0.199 0.801 38 H 0.195 0.805 39 H 0.192 0.808 40 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges -13.007 -13.463 12.725 22.635 hybrid contribution 0.841 0.063 -1.057 1.352 sum -12.166 -13.400 11.668 21.534 Atomic orbital electron populations 1.22702 0.81867 1.02407 0.99571 1.88060 1.18759 1.26958 1.95278 1.23043 0.94583 0.85493 1.00551 1.21460 0.91897 0.99344 0.86350 1.47359 1.68801 1.03701 1.14739 1.21551 0.97717 0.95017 0.85362 1.23108 0.94269 1.02368 1.04665 1.18127 0.85922 0.79790 0.83410 1.90640 1.53257 1.67534 1.49926 1.90672 1.27581 1.62244 1.80598 1.15624 0.77929 0.82806 0.81962 1.90893 1.55799 1.61143 1.35950 1.43036 1.70066 1.05094 1.14748 1.16975 0.89429 0.84280 0.95758 1.22097 0.99550 0.92119 0.98001 1.21301 0.94447 0.95524 0.96033 1.21840 0.91459 1.03672 0.97018 1.26636 0.74412 0.86483 0.79101 1.99973 1.23475 1.92982 1.95762 1.99932 1.92661 1.40306 1.73294 1.99918 1.94340 1.36295 1.87426 1.99935 1.85716 1.45819 1.97613 1.99941 1.86559 1.36301 1.86075 1.21293 0.98672 0.92388 1.04974 0.94423 0.89947 0.94435 0.92893 0.92405 0.88377 0.88800 0.90746 0.89278 0.91568 0.92198 0.73737 0.80140 0.80508 0.80767 0.80260 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 324. 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 0.03 0.27 11.01 101.05 1.11 1.38 16 2 O -0.37 -4.43 9.49 -42.94 -0.41 -4.83 16 3 C 0.04 0.43 6.28 37.15 0.23 0.66 16 4 C 0.13 1.55 5.86 -4.05 -0.02 1.52 16 5 N -0.61 -8.51 2.46 -179.43 -0.44 -8.95 16 6 C 0.13 2.10 4.50 -4.04 -0.02 2.08 16 7 C -0.20 -4.32 6.10 -27.88 -0.17 -4.49 16 8 C 0.49 14.67 8.05 36.01 0.29 14.96 16 9 O -0.70 -22.16 16.88 -20.22 -0.34 -22.50 16 10 O -0.70 -23.84 18.00 -20.23 -0.36 -24.21 16 11 C 0.71 9.93 7.75 -86.91 -0.67 9.26 16 12 O -0.56 -8.28 12.58 -2.41 -0.03 -8.31 16 13 N -0.68 -8.35 5.22 -14.22 -0.07 -8.42 16 14 C 0.23 2.48 6.29 -83.69 -0.53 1.95 16 15 C -0.10 -0.82 8.70 -39.39 -0.34 -1.16 16 16 C -0.05 -0.31 10.04 -39.61 -0.40 -0.71 16 17 C -0.12 -0.97 8.62 -39.55 -0.34 -1.32 16 18 C 0.34 4.04 4.82 -39.61 -0.19 3.85 16 19 F -0.12 -2.47 16.66 2.25 0.04 -2.43 16 20 F -0.06 -0.97 15.30 2.25 0.03 -0.93 16 21 F -0.18 -3.45 15.31 2.25 0.03 -3.41 16 22 F -0.30 -5.39 15.31 2.25 0.03 -5.35 16 23 F -0.09 -1.55 15.31 2.25 0.03 -1.52 16 24 C -0.15 -1.71 8.54 -39.39 -0.34 -2.05 16 25 H 0.04 0.31 8.14 -51.93 -0.42 -0.12 16 26 H 0.08 0.62 8.14 -51.93 -0.42 0.20 16 27 H 0.04 0.27 8.14 -51.93 -0.42 -0.15 16 28 H 0.05 0.56 8.14 -51.92 -0.42 0.14 16 29 H 0.06 0.48 8.14 -51.93 -0.42 0.06 16 30 H 0.10 1.01 8.07 -51.93 -0.42 0.59 16 31 H 0.09 1.13 7.42 -51.93 -0.39 0.74 16 32 H 0.07 1.24 6.26 -51.93 -0.32 0.91 16 33 H 0.09 1.52 8.03 -51.93 -0.42 1.10 16 34 H 0.07 1.34 8.14 -51.93 -0.42 0.91 16 35 H 0.06 1.22 8.14 -51.93 -0.42 0.80 16 36 H 0.42 5.26 6.52 -40.82 -0.27 4.99 16 37 H 0.18 1.63 6.24 -52.49 -0.33 1.30 16 38 H 0.18 0.34 8.06 -52.49 -0.42 -0.09 16 39 H 0.18 1.20 7.39 -52.48 -0.39 0.81 16 40 H 0.18 2.13 7.39 -52.49 -0.39 1.74 16 LS Contribution 361.44 15.07 5.45 5.45 Total: -1.00 -41.83 361.44 -3.72 -45.55 By element: Atomic # 1 Polarization: 20.24 SS G_CDS: -6.30 Total: 13.94 kcal Atomic # 6 Polarization: 27.33 SS G_CDS: -1.38 Total: 25.95 kcal Atomic # 7 Polarization: -16.86 SS G_CDS: -0.51 Total: -17.38 kcal Atomic # 8 Polarization: -58.71 SS G_CDS: -1.14 Total: -59.85 kcal Atomic # 9 Polarization: -13.82 SS G_CDS: 0.18 Total: -13.65 kcal Total LS contribution 5.45 Total: 5.45 kcal Total: -41.83 -3.72 -45.55 kcal The number of atoms in the molecule is 40 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. REAL300013493721.mol2 41 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 262.055 kcal (2) G-P(sol) polarization free energy of solvation -41.829 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 220.226 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.719 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.548 kcal (6) G-S(sol) free energy of system = (1) + (5) 216.507 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 18.89 seconds