Wall clock time and date at job start Mon Jan 13 2020 22:28:23 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= -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 1.53001 * 1 3 3 C 1.53000 * 115.56043 * 2 1 4 4 C 1.53002 * 117.49844 * 214.31180 * 2 1 3 5 5 C 1.53005 * 117.49719 * 145.01624 * 4 2 1 6 6 C 1.53001 * 117.52099 * 359.97438 * 4 2 1 7 7 C 1.52994 * 117.50097 * 145.69062 * 2 1 3 8 8 C 1.50704 * 117.51861 * 214.97028 * 7 2 1 9 9 O 1.21923 * 119.99669 * 238.75996 * 8 7 2 10 10 O 1.21921 * 120.00046 * 58.76091 * 8 7 2 11 11 C 1.50702 * 117.49834 * 0.02562 * 7 2 1 12 12 O 1.21285 * 119.99742 * 314.83469 * 11 7 2 13 13 N 1.34776 * 120.00288 * 134.83895 * 11 7 2 14 14 C 1.46896 * 120.47343 * 355.42207 * 13 11 7 15 15 C 1.53321 * 108.76621 * 124.54069 * 14 13 11 16 16 C 1.52758 * 109.10020 * 52.53998 * 15 14 13 17 17 C 1.53419 * 113.48113 * 73.23456 * 16 15 14 18 18 C 1.53839 * 86.97091 * 89.37461 * 17 16 15 19 19 C 1.52998 * 113.60319 * 139.72471 * 18 17 16 20 Xx 1.56996 * 109.47201 * 174.99892 * 19 18 17 21 20 O 1.42002 * 120.00158 * 239.99941 * 20 19 18 22 21 O 1.42003 * 120.00166 * 59.99655 * 20 19 18 23 22 C 1.53390 * 113.52511 * 171.07411 * 16 15 14 24 23 C 1.52756 * 113.00390 * 302.21405 * 16 15 14 25 24 C 1.46878 * 120.47813 * 175.44454 * 13 11 7 26 25 H 1.08997 * 109.46777 * 325.70303 * 1 2 3 27 26 H 1.09001 * 109.47306 * 85.70625 * 1 2 3 28 27 H 1.09001 * 109.47007 * 205.70130 * 1 2 3 29 28 H 1.09005 * 109.46797 * 200.04297 * 3 2 1 30 29 H 1.08997 * 109.47037 * 320.03659 * 3 2 1 31 30 H 1.08999 * 109.47106 * 80.04063 * 3 2 1 32 31 H 1.08999 * 109.46915 * 180.02562 * 5 4 2 33 32 H 1.08994 * 109.47553 * 300.01415 * 5 4 2 34 33 H 1.09008 * 109.47005 * 60.01708 * 5 4 2 35 34 H 1.09000 * 109.46927 * 296.04116 * 6 4 2 36 35 H 1.09001 * 109.47249 * 56.03478 * 6 4 2 37 36 H 1.08993 * 109.47462 * 176.04115 * 6 4 2 38 37 H 1.09006 * 109.58625 * 4.75357 * 14 13 11 39 38 H 1.09001 * 109.70600 * 244.40092 * 14 13 11 40 39 H 1.09001 * 109.53152 * 292.64910 * 15 14 13 41 40 H 1.09002 * 109.52818 * 172.42572 * 15 14 13 42 41 H 1.09005 * 113.62697 * 334.85268 * 17 16 15 43 42 H 1.09002 * 113.63034 * 203.89629 * 17 16 15 44 43 H 1.09006 * 113.60346 * 270.50528 * 18 17 16 45 44 H 1.09000 * 109.47442 * 54.99374 * 19 18 17 46 45 H 1.08997 * 109.47040 * 294.99620 * 19 18 17 47 46 H 0.96700 * 114.00474 * 179.97438 * 21 20 19 48 47 H 0.96696 * 113.99689 * 0.02562 * 22 20 19 49 48 H 1.09001 * 113.63444 * 156.14964 * 23 16 15 50 49 H 1.08998 * 113.63230 * 25.18792 * 23 16 15 51 50 H 1.09000 * 109.53419 * 177.67011 * 24 16 15 52 51 H 1.09001 * 109.53186 * 297.89776 * 24 16 15 53 52 H 1.09003 * 109.58524 * 355.24263 * 25 13 11 54 53 H 1.09001 * 109.58614 * 115.52251 * 25 13 11 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 1.5300 0.0000 0.0000 3 6 2.1901 1.3803 0.0000 4 6 2.2365 -1.1210 -0.7650 5 6 3.5490 -0.7759 -1.4716 6 6 1.3593 -2.1568 -1.4712 7 6 2.2365 -1.1209 0.7649 8 6 3.5295 -0.7816 1.4607 9 8 4.5518 -1.3806 1.1734 10 8 3.5532 0.0919 2.3110 11 6 1.3721 -2.1410 1.4603 12 8 0.4173 -1.7809 2.1158 13 7 1.6600 -3.4533 1.3537 14 6 2.7520 -3.9081 0.4828 15 6 3.7297 -4.7466 1.3145 16 6 2.9537 -5.8415 2.0442 17 6 2.4798 -6.9728 1.1225 18 6 3.8231 -7.6633 1.4147 19 6 3.7047 -9.1763 1.6085 20 8 5.5968 -10.7760 0.8524 21 8 5.9744 -9.3784 2.8407 22 6 3.8541 -6.8736 2.7348 23 6 1.8521 -5.2913 2.9482 24 6 0.8861 -4.4493 2.1063 25 1 -0.3633 0.8490 0.5791 26 1 -0.3634 0.0769 -1.0248 27 1 -0.3633 -0.9260 0.4457 28 1 3.2179 1.2914 -0.3522 29 1 1.6363 2.0478 -0.6601 30 1 2.1866 1.7847 1.0122 31 1 3.9365 -1.6633 -1.9720 32 1 3.3701 0.0074 -2.2081 33 1 4.2754 -0.4259 -0.7380 34 1 0.7817 -2.7095 -0.7302 35 1 0.6802 -1.6507 -2.1573 36 1 1.9909 -2.8481 -2.0290 37 1 3.2722 -3.0447 0.0679 38 1 2.3476 -4.5149 -0.3274 39 1 4.2300 -4.1077 2.0423 40 1 4.4705 -5.2013 0.6569 41 1 2.3621 -6.6685 0.0824 42 1 1.6165 -7.5163 1.5062 43 1 4.6164 -7.3865 0.7203 44 1 3.2153 -9.6167 0.7398 45 1 3.1150 -9.3832 2.5015 46 1 6.4902 -11.0983 1.0342 47 1 5.5756 -8.7096 3.4140 48 1 3.3706 -7.3899 3.5641 49 1 4.8415 -6.4899 2.9913 50 1 1.3100 -6.1183 3.4068 51 1 2.2955 -4.6690 3.7255 52 1 0.1771 -3.9425 2.7611 53 1 0.3463 -5.0933 1.4121 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300009850804.mol2 54 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 22:28:23 Heat of formation + Delta-G solvation = -37.468393 kcal Electronic energy + Delta-G solvation = -35438.863740 eV Core-core repulsion = 30932.433271 eV Total energy + Delta-G solvation = -4506.430469 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 339.228 amu Computer time = 2.11 seconds Orbital eigenvalues (eV) -41.22116 -40.21029 -37.78748 -36.12934 -35.77254 -32.45488 -32.07374 -31.68886 -31.50070 -31.06509 -30.36888 -28.32695 -28.07606 -27.33607 -26.42286 -25.63857 -23.96848 -23.21728 -21.85706 -20.80224 -19.74079 -18.42473 -17.37851 -17.03863 -16.08436 -16.05746 -15.50552 -15.34132 -14.97353 -14.83798 -14.39815 -14.28548 -14.19388 -13.83810 -13.75187 -13.62510 -13.35857 -13.20506 -12.93018 -12.75245 -12.69090 -12.56818 -12.26158 -12.14232 -12.04033 -11.98741 -11.74295 -11.71794 -11.61255 -11.54156 -11.43951 -11.18549 -11.05988 -11.04023 -10.59365 -10.44368 -10.25870 -10.15838 -10.12728 -9.88504 -9.62657 -8.78882 -8.74425 -8.56942 -8.22465 -7.70188 -7.56009 -7.15375 -5.37447 -1.39610 3.18225 3.41381 3.53563 3.62988 3.79563 3.98057 4.16571 4.27121 4.36272 4.46545 4.80890 4.96894 5.02227 5.08287 5.14434 5.18826 5.26296 5.26582 5.30552 5.37337 5.50986 5.57290 5.59621 5.62579 5.65031 5.75749 5.77620 5.88980 5.89322 5.95520 6.03857 6.04351 6.16168 6.19389 6.23915 6.28081 6.33829 6.40534 6.45337 6.50728 6.54659 6.57972 6.65775 6.72738 6.74911 6.93730 7.01041 7.07250 7.23429 7.44340 7.76075 7.85144 8.79320 10.39794 10.85847 Molecular weight = 339.23amu Principal moments of inertia in cm(-1) A = 0.017524 B = 0.003458 C = 0.003365 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1597.460946 B = 8096.000857 C = 8318.372671 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.116 4.116 2 C -0.083 4.083 3 C -0.108 4.108 4 C -0.106 4.106 5 C -0.116 4.116 6 C -0.116 4.116 7 C -0.189 4.189 8 C 0.540 3.460 9 O -0.676 6.676 10 O -0.674 6.674 11 C 0.573 3.427 12 O -0.545 6.545 13 N -0.609 5.609 14 C 0.107 3.893 15 C -0.110 4.110 16 C -0.070 4.070 17 C -0.101 4.101 18 C -0.170 4.170 19 C 0.314 3.686 20 O -0.650 6.650 21 O -0.698 6.698 22 C -0.131 4.131 23 C -0.117 4.117 24 C 0.112 3.888 25 H 0.055 0.945 26 H 0.046 0.954 27 H 0.068 0.932 28 H 0.058 0.942 29 H 0.045 0.955 30 H 0.069 0.931 31 H 0.051 0.949 32 H 0.046 0.954 33 H 0.085 0.915 34 H 0.054 0.946 35 H 0.054 0.946 36 H 0.057 0.943 37 H 0.121 0.879 38 H 0.054 0.946 39 H 0.087 0.913 40 H 0.074 0.926 41 H 0.094 0.906 42 H 0.093 0.907 43 H 0.137 0.863 44 H 0.135 0.865 45 H 0.128 0.872 46 H 0.342 0.658 47 H 0.306 0.694 48 H 0.092 0.908 49 H 0.090 0.910 50 H 0.073 0.927 51 H 0.075 0.925 52 H 0.089 0.911 53 H 0.060 0.940 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.637 -11.264 -5.600 15.846 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 -0.173 4.173 2 C -0.083 4.083 3 C -0.165 4.165 4 C -0.106 4.106 5 C -0.173 4.173 6 C -0.173 4.173 7 C -0.195 4.195 8 C 0.373 3.627 9 O -0.592 6.592 10 O -0.588 6.588 11 C 0.364 3.636 12 O -0.423 6.423 13 N -0.343 5.343 14 C -0.016 4.016 15 C -0.148 4.148 16 C -0.070 4.070 17 C -0.139 4.139 18 C -0.188 4.188 19 C 0.267 3.733 20 O -0.482 6.482 21 O -0.521 6.521 22 C -0.168 4.168 23 C -0.156 4.156 24 C -0.011 4.011 25 H 0.074 0.926 26 H 0.065 0.935 27 H 0.087 0.913 28 H 0.077 0.923 29 H 0.064 0.936 30 H 0.088 0.912 31 H 0.070 0.930 32 H 0.065 0.935 33 H 0.104 0.896 34 H 0.073 0.927 35 H 0.073 0.927 36 H 0.076 0.924 37 H 0.139 0.861 38 H 0.072 0.928 39 H 0.106 0.894 40 H 0.093 0.907 41 H 0.112 0.888 42 H 0.112 0.888 43 H 0.155 0.845 44 H 0.153 0.847 45 H 0.146 0.854 46 H 0.177 0.823 47 H 0.137 0.863 48 H 0.111 0.889 49 H 0.108 0.892 50 H 0.091 0.909 51 H 0.094 0.906 52 H 0.108 0.892 53 H 0.078 0.922 Dipole moment (debyes) X Y Z Total from point charges -10.138 -11.244 -5.624 16.151 hybrid contribution 0.502 -0.318 0.392 0.712 sum -9.636 -11.562 -5.232 15.934 Atomic orbital electron populations 1.21422 0.92729 1.03205 0.99969 1.21492 0.93976 0.91373 1.01502 1.21272 0.99611 0.93429 1.02216 1.21666 0.97823 0.99383 0.91757 1.21445 0.95487 1.00271 1.00068 1.21501 0.98668 0.97420 0.99742 1.23713 1.03435 0.98242 0.94068 1.16952 0.83320 0.81792 0.80646 1.90624 1.34846 1.61064 1.72623 1.90672 1.88212 1.40239 1.39677 1.19612 0.82956 0.81705 0.79319 1.90558 1.29694 1.79868 1.42211 1.47979 1.34561 1.05593 1.46154 1.21928 0.87475 1.00762 0.91392 1.21711 0.97296 0.95783 1.00051 1.21517 0.96219 0.93567 0.95724 1.23292 0.92492 0.95263 1.02811 1.23950 1.01902 0.89727 1.03176 1.31997 0.48202 0.88631 1.04457 1.93349 1.34880 1.65566 1.54395 1.94031 1.44093 1.61471 1.52462 1.23308 1.02357 0.96419 0.94709 1.21863 0.96095 0.99615 0.97978 1.21453 0.93991 0.90537 0.95114 0.92579 0.93478 0.91306 0.92277 0.93568 0.91188 0.93014 0.93514 0.89619 0.92717 0.92658 0.92395 0.86128 0.92814 0.89448 0.90746 0.88779 0.88820 0.84535 0.84665 0.85417 0.82295 0.86252 0.88933 0.89171 0.90879 0.90611 0.89231 0.92190 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 21. 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 -0.12 -2.18 8.37 37.16 0.31 -1.87 16 2 C -0.08 -1.75 2.70 -154.51 -0.42 -2.17 16 3 C -0.11 -2.28 8.39 37.16 0.31 -1.97 16 4 C -0.11 -2.04 1.52 -154.51 -0.23 -2.28 16 5 C -0.12 -2.20 7.77 37.16 0.29 -1.91 16 6 C -0.12 -1.79 7.18 37.16 0.27 -1.52 16 7 C -0.19 -4.47 1.22 -156.81 -0.19 -4.66 16 8 C 0.54 16.00 5.33 36.01 0.19 16.19 16 9 O -0.68 -20.54 15.11 -20.23 -0.31 -20.85 16 10 O -0.67 -22.90 16.98 -20.23 -0.34 -23.25 16 11 C 0.57 12.67 4.68 -10.98 -0.05 12.62 16 12 O -0.55 -13.18 14.19 5.55 0.08 -13.10 16 13 N -0.61 -10.42 2.40 -172.66 -0.42 -10.84 16 14 C 0.11 1.64 4.38 -3.66 -0.02 1.62 16 15 C -0.11 -1.48 5.20 -26.69 -0.14 -1.62 16 16 C -0.07 -0.63 0.75 -154.34 -0.12 -0.75 16 17 C -0.10 -0.51 6.42 -26.08 -0.17 -0.68 16 18 C -0.17 -0.97 3.81 -89.74 -0.34 -1.31 16 19 C 0.31 1.54 8.89 37.16 0.33 1.87 16 20 O -0.65 -10.99 17.78 -57.73 -1.03 -12.02 16 21 O -0.70 -12.18 17.73 -57.73 -1.02 -13.20 16 22 C -0.13 -0.95 5.54 -26.09 -0.14 -1.10 16 23 C -0.12 -1.22 5.25 -26.69 -0.14 -1.36 16 24 C 0.11 1.46 6.29 -3.67 -0.02 1.44 16 25 H 0.06 1.03 8.09 -51.93 -0.42 0.61 16 26 H 0.05 0.74 7.87 -51.93 -0.41 0.33 16 27 H 0.07 1.37 5.21 -51.93 -0.27 1.10 16 28 H 0.06 1.28 5.94 -51.93 -0.31 0.98 16 29 H 0.05 0.80 8.13 -51.93 -0.42 0.37 16 30 H 0.07 1.64 7.60 -51.93 -0.39 1.25 16 31 H 0.05 0.87 7.89 -51.93 -0.41 0.46 16 32 H 0.05 0.78 8.09 -51.93 -0.42 0.36 16 33 H 0.09 1.99 4.90 -51.92 -0.25 1.74 16 34 H 0.05 0.87 5.51 -51.93 -0.29 0.58 16 35 H 0.05 0.77 7.82 -51.93 -0.41 0.37 16 36 H 0.06 0.77 7.82 -51.93 -0.41 0.36 16 37 H 0.12 2.31 3.73 -51.93 -0.19 2.12 16 38 H 0.05 0.65 7.31 -51.93 -0.38 0.27 16 39 H 0.09 1.56 8.14 -51.93 -0.42 1.14 16 40 H 0.07 0.88 7.31 -51.93 -0.38 0.50 16 41 H 0.09 0.48 7.32 -51.93 -0.38 0.10 16 42 H 0.09 0.23 8.03 -51.93 -0.42 -0.19 16 43 H 0.14 1.01 7.61 -51.93 -0.39 0.61 16 44 H 0.14 0.29 8.14 -51.93 -0.42 -0.14 16 45 H 0.13 0.16 7.84 -51.93 -0.41 -0.25 16 46 H 0.34 5.47 9.20 45.56 0.42 5.89 16 47 H 0.31 4.12 7.65 45.56 0.35 4.47 16 48 H 0.09 0.47 7.85 -51.93 -0.41 0.07 16 49 H 0.09 0.84 8.09 -51.93 -0.42 0.42 16 50 H 0.07 0.51 8.12 -51.93 -0.42 0.09 16 51 H 0.08 1.00 8.14 -51.93 -0.42 0.58 16 52 H 0.09 1.34 7.00 -51.93 -0.36 0.98 16 53 H 0.06 0.61 8.06 -51.93 -0.42 0.19 16 LS Contribution 392.29 15.07 5.91 5.91 Total: -1.00 -44.51 392.29 -6.90 -51.40 By element: Atomic # 1 Polarization: 34.87 SS G_CDS: -9.49 Total: 25.38 kcal Atomic # 6 Polarization: 10.84 SS G_CDS: -0.28 Total: 10.56 kcal Atomic # 7 Polarization: -10.42 SS G_CDS: -0.42 Total: -10.84 kcal Atomic # 8 Polarization: -79.79 SS G_CDS: -2.62 Total: -82.41 kcal Total LS contribution 5.91 Total: 5.91 kcal Total: -44.51 -6.90 -51.40 kcal The number of atoms in the molecule is 53 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. REAL300009850804.mol2 54 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 13.937 kcal (2) G-P(sol) polarization free energy of solvation -44.509 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -30.572 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.896 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.405 kcal (6) G-S(sol) free energy of system = (1) + (5) -37.468 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.11 seconds