Wall clock time and date at job start Mon Jan 13 2020 21:00:29 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 C 1.53008 * 1 3 3 C 1.53000 * 110.35012 * 2 1 4 4 O 1.44320 * 110.38492 * 122.30020 * 2 1 3 5 Xx 1.43474 * 104.65938 * 142.48611 * 4 2 1 6 5 C 1.57001 * 127.55653 * 140.38733 * 5 4 2 7 6 C 1.52115 * 115.37561 * 248.08186 * 6 5 4 8 7 C 1.51970 * 115.35658 * 179.97438 * 6 5 4 9 8 C 1.52605 * 120.26872 * 210.05348 * 8 6 5 10 9 N 1.45536 * 110.78708 * 13.28318 * 9 8 6 11 10 C 1.34780 * 118.82480 * 140.47789 * 10 9 8 12 11 O 1.21540 * 119.99384 * 187.26409 * 11 10 9 13 12 C 1.48027 * 120.00304 * 7.25627 * 11 10 9 14 13 C 1.39407 * 119.59475 * 188.32591 * 13 11 10 15 14 C 1.38347 * 119.18071 * 179.76977 * 14 13 11 16 15 C 1.39697 * 118.38475 * 0.51959 * 15 14 13 17 16 C 1.48356 * 120.43635 * 179.73582 * 16 15 14 18 17 N 1.32904 * 126.67196 * 179.72648 * 17 16 15 19 18 N 1.28925 * 107.54909 * 179.97438 * 18 17 16 20 19 N 1.28732 * 109.12377 * 359.97438 * 19 18 17 21 20 N 1.28930 * 109.12076 * 0.02562 * 20 19 18 22 21 C 1.39710 * 119.12503 * 359.45974 * 16 15 14 23 22 N 1.31317 * 120.73592 * 0.30071 * 22 16 15 24 23 C 1.45315 * 122.34208 * 320.75347 * 10 9 8 25 24 C 1.51255 * 112.26641 * 55.55398 * 24 10 9 26 25 O 1.43468 * 104.88576 * 320.64704 * 5 4 2 27 26 C 1.43959 * 104.84740 * 39.29755 * 26 5 4 28 27 C 1.53003 * 110.52785 * 217.70359 * 27 26 5 29 28 C 1.53003 * 110.21873 * 95.34184 * 27 26 5 30 29 H 1.08996 * 109.47137 * 299.15739 * 1 2 3 31 30 H 1.08998 * 109.46917 * 59.15485 * 1 2 3 32 31 H 1.08994 * 109.47023 * 179.15330 * 1 2 3 33 32 H 1.08994 * 109.46637 * 180.84152 * 3 2 1 34 33 H 1.09003 * 109.46977 * 300.84679 * 3 2 1 35 34 H 1.09002 * 109.46656 * 60.84024 * 3 2 1 36 35 H 1.08996 * 117.53851 * 146.51599 * 7 6 5 37 36 H 1.09000 * 117.60663 * 1.20849 * 7 6 5 38 37 H 1.09004 * 116.91868 * 358.75727 * 8 6 5 39 38 H 1.09004 * 109.21093 * 252.94991 * 9 8 6 40 39 H 1.09003 * 109.21254 * 133.62576 * 9 8 6 41 40 H 1.07999 * 120.41167 * 0.04666 * 14 13 11 42 41 H 1.07996 * 120.80897 * 180.25328 * 15 14 13 43 42 H 1.07999 * 119.63343 * 180.27396 * 22 16 15 44 43 H 1.08997 * 108.97133 * 176.26699 * 24 10 9 45 44 H 1.08994 * 108.97396 * 294.96281 * 24 10 9 46 45 H 1.08999 * 108.88510 * 197.50178 * 25 24 10 47 46 H 1.09001 * 108.55601 * 79.25166 * 25 24 10 48 47 H 1.09004 * 109.46951 * 175.40859 * 28 27 26 49 48 H 1.09001 * 109.47558 * 295.40460 * 28 27 26 50 49 H 1.08996 * 109.47315 * 55.40628 * 28 27 26 51 50 H 1.09002 * 109.46722 * 304.78134 * 29 27 26 52 51 H 1.09004 * 109.46835 * 64.77767 * 29 27 26 53 52 H 1.08990 * 109.47048 * 184.77464 * 29 27 26 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 1.5301 0.0000 0.0000 3 6 2.0621 1.4345 0.0000 4 8 2.0328 -0.7229 1.1435 5 6 4.5597 -1.6290 1.3944 6 6 5.7464 -0.8877 0.7975 7 6 5.6052 -2.4089 0.6146 8 6 6.6351 -3.2621 1.3496 9 7 6.2571 -3.4415 2.7435 10 6 6.4529 -4.6437 3.3204 11 8 6.0263 -4.8580 4.4381 12 6 7.1872 -5.7031 2.5927 13 6 7.2354 -6.9932 3.1189 14 6 7.9201 -7.9778 2.4293 15 6 8.5491 -7.6338 1.2303 16 6 9.3007 -8.6524 0.4567 17 7 9.9380 -8.4641 -0.6943 18 7 10.4624 -9.5908 -1.0372 19 7 10.1792 -10.4762 -0.1466 20 7 9.4685 -9.9305 0.7804 21 6 8.4560 -6.3193 0.7664 22 7 7.7926 -5.4129 1.4467 23 6 5.6707 -2.3721 3.5337 24 6 4.4261 -1.8011 2.8913 25 8 2.8275 -1.8611 -0.6586 26 6 2.0675 -0.7751 -1.2202 27 6 0.9090 -1.3109 -2.0639 28 6 2.9733 0.1227 -2.0654 29 1 -0.3633 0.5007 0.8974 30 1 -0.3633 0.5269 -0.8823 31 1 -0.3633 -1.0275 -0.0152 32 1 3.1519 1.4177 -0.0151 33 1 1.6944 1.9584 -0.8823 34 1 1.7190 1.9492 0.8975 35 1 6.5151 -0.5319 1.4834 36 1 5.5622 -0.2562 -0.0716 37 1 5.3170 -2.7694 -0.3729 38 1 7.6072 -2.7714 1.3018 39 1 6.7024 -4.2376 0.8677 40 1 6.7406 -7.2221 4.0512 41 1 7.9708 -8.9869 2.8107 42 1 8.9354 -6.0453 -0.1618 43 1 5.4130 -2.7601 4.5191 44 1 6.4039 -1.5740 3.6494 45 1 4.2118 -0.8305 3.3386 46 1 3.5917 -2.4725 3.0944 47 1 0.2983 -0.4783 -2.4130 48 1 1.3051 -1.8554 -2.9211 49 1 0.2982 -1.9808 -1.4587 50 1 3.8150 0.4614 -1.4611 51 1 3.3443 -0.4393 -2.9225 52 1 2.4061 0.9855 -2.4145 There are 74 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 74 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=-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 REAL300019974261.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 21:00:29 Heat of formation + Delta-G solvation = 208.180221 kcal Electronic energy + Delta-G solvation = -37970.777935 eV Core-core repulsion = 33015.877575 eV Total energy + Delta-G solvation = -4954.900360 eV No. of doubly occupied orbitals = 74 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 384.205 amu Computer time = 10.68 seconds Orbital eigenvalues (eV) -41.47766 -41.28450 -39.72822 -38.51210 -38.35160 -35.06568 -33.47314 -33.01895 -32.23315 -31.77435 -30.93491 -30.80519 -29.19386 -28.99544 -28.75937 -27.30605 -25.71350 -25.66505 -23.87720 -23.51769 -22.23260 -22.19454 -21.23669 -20.70057 -20.25411 -18.77525 -17.77582 -17.32823 -17.10148 -16.22358 -16.01417 -15.86859 -15.68047 -15.45687 -15.29785 -14.96054 -14.94488 -14.55753 -14.52007 -14.21759 -13.95473 -13.48134 -13.42721 -13.38397 -13.19228 -13.06484 -12.95216 -12.72985 -12.70140 -12.47794 -12.32400 -12.16610 -12.12727 -11.97231 -11.72859 -11.53765 -11.37495 -11.12599 -11.04567 -10.95119 -10.85101 -10.62866 -10.45644 -9.98916 -9.45133 -9.43117 -9.25491 -9.10694 -9.00646 -8.77328 -8.76602 -8.74551 -8.15648 -7.65227 -4.55544 -1.43620 0.62814 1.36183 2.33345 2.51851 2.75877 3.40090 3.54022 3.67825 3.74848 3.91217 4.18845 4.28873 4.33772 4.46035 4.49023 4.59223 4.70337 4.74506 4.76879 4.85065 4.87154 4.93230 5.02337 5.06645 5.09124 5.10254 5.18524 5.20324 5.23704 5.32410 5.35630 5.37161 5.42222 5.46508 5.49689 5.53324 5.55965 5.60033 5.71840 5.78565 5.80167 5.85729 5.90438 5.99544 6.06704 6.17964 6.19323 6.34420 6.39818 6.73537 6.79816 6.82300 7.07502 7.36955 7.50876 7.56663 7.63301 7.90962 8.15799 10.93584 Molecular weight = 384.20amu Principal moments of inertia in cm(-1) A = 0.011757 B = 0.002044 C = 0.001864 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2380.987129 B =13697.821663 C =15017.185465 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.144 4.144 2 C 0.147 3.853 3 C -0.151 4.151 4 O -0.536 6.536 5 C 0.243 3.757 6 C -0.165 4.165 7 C -0.146 4.146 8 C 0.114 3.886 9 N -0.601 5.601 10 C 0.585 3.415 11 O -0.525 6.525 12 C 0.036 3.964 13 C -0.097 4.097 14 C -0.072 4.072 15 C 0.039 3.961 16 C 0.069 3.931 17 N -0.360 5.360 18 N -0.181 5.181 19 N -0.182 5.182 20 N -0.360 5.360 21 C 0.108 3.892 22 N -0.454 5.454 23 C 0.125 3.875 24 C -0.125 4.125 25 O -0.529 6.529 26 C 0.146 3.854 27 C -0.145 4.145 28 C -0.152 4.152 29 H 0.061 0.939 30 H 0.057 0.943 31 H 0.065 0.935 32 H 0.059 0.941 33 H 0.057 0.943 34 H 0.061 0.939 35 H 0.135 0.865 36 H 0.137 0.863 37 H 0.163 0.837 38 H 0.098 0.902 39 H 0.157 0.843 40 H 0.147 0.853 41 H 0.150 0.850 42 H 0.174 0.826 43 H 0.124 0.876 44 H 0.082 0.918 45 H 0.112 0.888 46 H 0.113 0.887 47 H 0.058 0.942 48 H 0.063 0.937 49 H 0.065 0.935 50 H 0.058 0.942 51 H 0.062 0.938 52 H 0.058 0.942 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.715 25.195 4.216 28.104 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 -0.201 4.201 2 C 0.087 3.913 3 C -0.208 4.208 4 O -0.473 6.473 5 C 0.238 3.762 6 C -0.200 4.200 7 C -0.164 4.164 8 C -0.008 4.008 9 N -0.333 5.333 10 C 0.374 3.626 11 O -0.401 6.401 12 C -0.101 4.101 13 C -0.118 4.118 14 C -0.100 4.100 15 C 0.033 3.967 16 C -0.208 4.208 17 N -0.226 5.226 18 N -0.172 5.172 19 N -0.173 5.173 20 N -0.227 5.227 21 C -0.054 4.054 22 N -0.166 5.166 23 C 0.001 3.999 24 C -0.163 4.163 25 O -0.465 6.465 26 C 0.086 3.914 27 C -0.202 4.202 28 C -0.210 4.210 29 H 0.080 0.920 30 H 0.076 0.924 31 H 0.084 0.916 32 H 0.078 0.922 33 H 0.076 0.924 34 H 0.080 0.920 35 H 0.153 0.847 36 H 0.154 0.846 37 H 0.180 0.820 38 H 0.115 0.885 39 H 0.174 0.826 40 H 0.164 0.836 41 H 0.168 0.832 42 H 0.191 0.809 43 H 0.142 0.858 44 H 0.100 0.900 45 H 0.130 0.870 46 H 0.131 0.869 47 H 0.077 0.923 48 H 0.081 0.919 49 H 0.084 0.916 50 H 0.077 0.923 51 H 0.081 0.919 52 H 0.077 0.923 Dipole moment (debyes) X Y Z Total from point charges -11.070 24.703 4.353 27.418 hybrid contribution -1.072 0.117 0.030 1.079 sum -12.143 24.819 4.383 27.976 Atomic orbital electron populations 1.22403 0.93864 1.02629 1.01238 1.23065 0.91331 0.88786 0.88125 1.22483 1.01704 0.95284 1.01368 1.95039 1.70573 1.58631 1.23014 1.33193 0.54424 1.03389 0.85164 1.24791 0.93609 0.95534 1.06077 1.24451 0.93282 0.93133 1.05571 1.22495 0.93460 1.05452 0.79376 1.47256 1.61933 1.11332 1.12770 1.18063 0.78279 0.81056 0.85203 1.90777 1.50062 1.79907 1.19308 1.20645 1.01763 0.93333 0.94351 1.21903 0.97648 0.91743 1.00468 1.21711 0.94405 1.00545 0.93334 1.18860 0.92769 0.92488 0.92626 1.23520 1.07898 0.92693 0.96669 1.74900 1.13511 1.21855 1.12360 1.77992 1.21295 0.94547 1.23387 1.78002 1.13912 1.25916 0.99451 1.74918 1.17205 1.05927 1.24612 1.22958 0.94955 0.88087 0.99416 1.67531 1.07880 1.35371 1.05842 1.21175 0.91865 0.90289 0.96540 1.21699 1.01067 1.05782 0.87744 1.95002 1.70662 1.39512 1.41329 1.23042 0.92227 0.90676 0.85465 1.22417 0.97994 1.00867 0.98921 1.22523 0.99653 0.99555 0.99221 0.91985 0.92373 0.91594 0.92199 0.92408 0.92037 0.84718 0.84554 0.82024 0.88468 0.82641 0.83573 0.83220 0.80931 0.85780 0.90025 0.86983 0.86858 0.92331 0.91862 0.91606 0.92320 0.91870 0.92322 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 84. 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 -0.14 -1.62 7.78 37.16 0.29 -1.33 16 2 C 0.15 1.92 1.57 -89.98 -0.14 1.78 16 3 C -0.15 -1.50 7.79 37.16 0.29 -1.21 16 4 O -0.54 -8.98 14.18 -59.50 -0.84 -9.82 16 5 C 0.24 2.25 6.29 -92.47 -0.58 1.67 16 6 C -0.16 -0.93 9.78 -26.73 -0.26 -1.19 16 7 C -0.15 -1.20 6.15 -90.90 -0.56 -1.76 16 8 C 0.11 0.99 5.23 -4.76 -0.02 0.96 16 9 N -0.60 -5.82 3.02 -177.73 -0.54 -6.36 16 10 C 0.58 7.59 7.58 -12.25 -0.09 7.49 16 11 O -0.53 -7.80 15.54 5.33 0.08 -7.72 16 12 C 0.04 0.51 6.50 -82.99 -0.54 -0.03 16 13 C -0.10 -1.42 9.61 -39.11 -0.38 -1.80 16 14 C -0.07 -1.23 9.82 -39.00 -0.38 -1.61 16 15 C 0.04 0.76 5.90 -104.64 -0.62 0.14 16 16 C 0.07 1.74 7.94 -156.39 -1.24 0.50 16 17 N -0.36 -9.79 12.17 32.13 0.39 -9.40 16 18 N -0.18 -5.30 13.45 60.35 0.81 -4.48 16 19 N -0.18 -5.34 13.45 60.35 0.81 -4.53 16 20 N -0.36 -9.94 12.22 32.13 0.39 -9.55 16 21 C 0.11 1.78 10.87 -17.22 -0.19 1.60 16 22 N -0.45 -6.38 6.03 -9.55 -0.06 -6.43 16 23 C 0.12 0.87 6.03 -5.56 -0.03 0.83 16 24 C -0.13 -0.95 5.99 -28.48 -0.17 -1.12 16 25 O -0.53 -9.00 13.85 -59.50 -0.82 -9.82 16 26 C 0.15 1.93 1.56 -89.98 -0.14 1.79 16 27 C -0.14 -1.68 7.79 37.16 0.29 -1.39 16 28 C -0.15 -1.53 7.78 37.16 0.29 -1.25 16 29 H 0.06 0.67 8.14 -51.93 -0.42 0.24 16 30 H 0.06 0.50 7.00 -51.93 -0.36 0.14 16 31 H 0.07 0.81 6.60 -51.93 -0.34 0.47 16 32 H 0.06 0.57 6.62 -51.93 -0.34 0.23 16 33 H 0.06 0.45 7.01 -51.93 -0.36 0.09 16 34 H 0.06 0.59 8.14 -51.93 -0.42 0.17 16 35 H 0.14 0.38 8.13 -51.93 -0.42 -0.04 16 36 H 0.14 0.74 7.93 -51.93 -0.41 0.33 16 37 H 0.16 1.55 7.95 -51.93 -0.41 1.14 16 38 H 0.10 0.69 8.12 -51.93 -0.42 0.26 16 39 H 0.16 1.69 4.59 -69.35 -0.32 1.38 16 40 H 0.15 1.91 7.65 -52.49 -0.40 1.51 16 41 H 0.15 2.53 7.95 -52.49 -0.42 2.11 16 42 H 0.17 2.77 7.89 -52.49 -0.41 2.35 16 43 H 0.12 0.96 6.73 -51.93 -0.35 0.61 16 44 H 0.08 0.34 8.14 -51.93 -0.42 -0.08 16 45 H 0.11 0.65 8.14 -51.93 -0.42 0.22 16 46 H 0.11 1.10 8.14 -51.93 -0.42 0.68 16 47 H 0.06 0.52 6.90 -51.93 -0.36 0.17 16 48 H 0.06 0.72 8.14 -51.93 -0.42 0.29 16 49 H 0.06 0.84 6.72 -51.93 -0.35 0.49 16 50 H 0.06 0.55 6.52 -51.93 -0.34 0.22 16 51 H 0.06 0.63 8.14 -51.93 -0.42 0.21 16 52 H 0.06 0.47 6.90 -51.93 -0.36 0.11 16 LS Contribution 414.12 15.07 6.24 6.24 Total: -1.00 -37.42 414.12 -7.07 -44.50 By element: Atomic # 1 Polarization: 22.62 SS G_CDS: -9.35 Total: 13.28 kcal Atomic # 6 Polarization: 8.29 SS G_CDS: -4.19 Total: 4.10 kcal Atomic # 7 Polarization: -42.56 SS G_CDS: 1.81 Total: -40.75 kcal Atomic # 8 Polarization: -25.77 SS G_CDS: -1.58 Total: -27.36 kcal Total LS contribution 6.24 Total: 6.24 kcal Total: -37.42 -7.07 -44.50 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. REAL300019974261.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 252.676 kcal (2) G-P(sol) polarization free energy of solvation -37.423 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 215.253 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.073 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.496 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.180 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.68 seconds