! This file was generated by OfakeG, version 1.3.3 ! Webpage of OfakeG: http://sobereva.com/soft/OfakeG 0 basis functions 0 alpha electrons 0 beta electrons GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.756536 0.622840 0.000000 2 6 0 2.288794 1.818102 0.000000 3 6 0 2.847364 -0.656408 0.000000 4 6 0 1.231075 2.544210 0.000000 5 6 0 2.205479 -1.766488 0.000000 6 6 0 1.263176 -2.635947 0.000000 7 6 0 -0.006165 -2.826302 0.000000 8 6 0 0.006160 2.923498 0.000000 9 6 0 -1.219976 2.549558 0.000000 10 6 0 -2.281076 1.827681 0.000000 11 6 0 -1.274278 -2.630629 0.000000 12 6 0 -2.753757 0.634811 0.000000 13 6 0 -2.213177 -1.756883 0.000000 14 6 0 -2.850154 -0.644448 0.000000 --------------------------------------------------------------------- SCF Done: -532.904205233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 1 Item Value Threshold Converged? Maximum Force 0.004082 0.000300 NO RMS Force 0.001888 0.000100 NO Maximum Displacement 0.044734 0.004000 NO RMS Displacement 0.025629 0.002000 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768378 0.625866 0.000000 2 6 0 2.275873 1.807103 0.000000 3 6 0 2.831678 -0.652329 0.000000 4 6 0 1.236849 2.554244 0.000000 5 6 0 2.215301 -1.773951 0.000000 6 6 0 1.255100 -2.620021 0.000000 7 6 0 -0.006082 -2.837332 0.000000 8 6 0 0.006217 2.905335 0.000000 9 6 0 -1.225889 2.559491 0.000000 10 6 0 -2.268111 1.816814 0.000000 11 6 0 -1.266331 -2.614666 0.000000 12 6 0 -2.765684 0.637707 0.000000 13 6 0 -2.222876 -1.764461 0.000000 14 6 0 -2.834422 -0.640205 0.000000 --------------------------------------------------------------------- SCF Done: -532.904558397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 2 Item Value Threshold Converged? Energy change -0.000353 0.000005 NO Maximum Force 0.000265 0.000300 YES RMS Force 0.000184 0.000100 NO Maximum Displacement 0.020365 0.004000 NO RMS Displacement 0.011420 0.002000 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775223 0.627411 0.000000 2 6 0 2.270991 1.803301 0.000000 3 6 0 2.826128 -0.651085 0.000000 4 6 0 1.239952 2.560888 0.000000 5 6 0 2.220849 -1.778402 0.000000 6 6 0 1.252575 -2.614840 0.000000 7 6 0 -0.006100 -2.844477 0.000000 8 6 0 0.006222 2.899874 0.000000 9 6 0 -1.228949 2.566119 0.000000 10 6 0 -2.263211 1.812968 0.000000 11 6 0 -1.263805 -2.609495 0.000000 12 6 0 -2.772519 0.639252 0.000000 13 6 0 -2.228471 -1.768925 0.000000 14 6 0 -2.828884 -0.638995 0.000000 --------------------------------------------------------------------- SCF Done: -532.904601155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 3 Item Value Threshold Converged? Energy change -0.000043 0.000005 NO Maximum Force 0.000354 0.000300 NO RMS Force 0.000191 0.000100 NO Maximum Displacement 0.016453 0.004000 NO RMS Displacement 0.009391 0.002000 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781094 0.628752 0.000000 2 6 0 2.267315 1.800510 0.000000 3 6 0 2.821548 -0.650103 0.000000 4 6 0 1.242605 2.566646 0.000000 5 6 0 2.225567 -1.782303 0.000000 6 6 0 1.250671 -2.610980 0.000000 7 6 0 -0.006117 -2.850797 0.000000 8 6 0 0.006214 2.895711 0.000000 9 6 0 -1.231573 2.571897 0.000000 10 6 0 -2.259538 1.810151 0.000000 11 6 0 -1.261879 -2.605639 0.000000 12 6 0 -2.778365 0.640613 0.000000 13 6 0 -2.233228 -1.772815 0.000000 14 6 0 -2.824315 -0.638048 0.000000 --------------------------------------------------------------------- SCF Done: -532.904616916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 4 Item Value Threshold Converged? Energy change -0.000016 0.000005 NO Maximum Force 0.000100 0.000300 YES RMS Force 0.000057 0.000100 YES Maximum Displacement 0.008937 0.004000 NO RMS Displacement 0.005115 0.002000 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784209 0.629464 0.000000 2 6 0 2.265276 1.798931 0.000000 3 6 0 2.818958 -0.649534 0.000000 4 6 0 1.244000 2.569609 0.000000 5 6 0 2.228063 -1.784362 0.000000 6 6 0 1.249572 -2.608744 0.000000 7 6 0 -0.006118 -2.854147 0.000000 8 6 0 0.006200 2.893249 0.000000 9 6 0 -1.232977 2.574891 0.000000 10 6 0 -2.257533 1.808591 0.000000 11 6 0 -1.260748 -2.603386 0.000000 12 6 0 -2.781473 0.641354 0.000000 13 6 0 -2.235718 -1.774845 0.000000 14 6 0 -2.821710 -0.637477 0.000000 --------------------------------------------------------------------- SCF Done: -532.904619858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 5 Item Value Threshold Converged? Energy change -0.000003 0.000005 YES Maximum Force 0.000022 0.000300 YES RMS Force 0.000014 0.000100 YES Maximum Displacement 0.004288 0.004000 NO RMS Displacement 0.002442 0.002000 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.785654 0.629800 0.000000 2 6 0 2.264289 1.798165 0.000000 3 6 0 2.817676 -0.649248 0.000000 4 6 0 1.244652 2.570981 0.000000 5 6 0 2.229228 -1.785323 0.000000 6 6 0 1.249025 -2.607637 0.000000 7 6 0 -0.006118 -2.855722 0.000000 8 6 0 0.006194 2.892024 0.000000 9 6 0 -1.233632 2.576275 0.000000 10 6 0 -2.256558 1.807831 0.000000 11 6 0 -1.260187 -2.602271 0.000000 12 6 0 -2.782915 0.641702 0.000000 13 6 0 -2.236879 -1.775793 0.000000 14 6 0 -2.820427 -0.637191 0.000000 --------------------------------------------------------------------- SCF Done: -532.904620274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Step number 6 Item Value Threshold Converged? Energy change 0.000000 0.000005 YES Maximum Force 0.000000 0.000300 YES RMS Force 0.000000 0.000100 YES Maximum Displacement 0.000000 0.004000 YES RMS Displacement 0.000000 0.002000 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Normal termination of Gaussian Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.8500 101.8800 103.4800 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 0.01 0.00 -0.10 -0.18 0.00 0.34 0.06 0.00 2 6 -0.20 0.03 0.00 -0.24 -0.24 0.00 -0.15 -0.16 0.00 3 6 -0.37 0.01 0.00 0.12 -0.17 0.00 -0.17 0.06 0.00 4 6 -0.00 0.29 0.00 -0.20 -0.19 0.00 0.13 0.20 0.00 5 6 -0.10 -0.12 0.00 0.24 -0.23 0.00 0.25 -0.16 0.00 6 6 -0.04 -0.20 0.00 0.21 -0.20 0.00 -0.10 0.28 0.00 7 6 0.00 -0.39 0.00 0.16 0.00 0.00 -0.00 -0.21 0.00 8 6 -0.00 0.29 0.00 -0.16 -0.01 0.00 0.00 -0.31 0.00 9 6 -0.00 0.30 0.00 -0.21 0.19 0.00 -0.12 0.19 0.00 10 6 0.19 0.04 0.00 -0.25 0.24 0.00 0.16 -0.17 0.00 11 6 0.04 -0.19 0.00 0.21 0.21 0.00 0.10 0.27 0.00 12 6 0.24 0.02 0.00 -0.12 0.18 0.00 -0.34 0.06 0.00 13 6 0.11 -0.11 0.00 0.23 0.23 0.00 -0.26 -0.16 0.00 14 6 0.37 0.02 0.00 0.11 0.17 0.00 0.17 0.05 0.00 4 5 6 A A A Frequencies -- 124.8500 125.3000 254.2500 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.00 0.00 -0.34 0.27 -0.01 0.00 2 6 0.00 0.00 -0.37 0.00 0.00 -0.09 -0.08 -0.17 0.00 3 6 0.00 0.00 0.17 0.00 0.00 -0.34 0.31 -0.01 0.00 4 6 0.00 0.00 -0.30 0.00 0.00 0.23 -0.16 -0.28 0.00 5 6 0.00 0.00 0.37 0.00 0.00 -0.07 -0.05 0.17 0.00 6 6 0.00 0.00 0.29 0.00 0.00 0.24 -0.19 0.34 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.38 -0.11 -0.01 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.38 -0.09 -0.01 0.00 9 6 0.00 0.00 0.29 0.00 0.00 0.24 -0.16 0.27 0.00 10 6 0.00 0.00 0.37 0.00 0.00 -0.07 -0.09 0.18 0.00 11 6 0.00 0.00 -0.30 0.00 0.00 0.23 -0.19 -0.34 0.00 12 6 0.00 0.00 0.17 0.00 0.00 -0.33 0.26 0.01 0.00 13 6 0.00 0.00 -0.36 0.00 0.00 -0.09 -0.04 -0.16 0.00 14 6 0.00 0.00 -0.16 0.00 0.00 -0.35 0.32 0.02 0.00 7 8 9 A A A Frequencies -- 254.5800 275.7900 276.7500 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.13 0.00 0.00 0.00 -0.29 0.00 0.00 -0.23 2 6 -0.31 -0.20 0.00 0.00 0.00 0.17 0.00 0.00 -0.35 3 6 0.23 -0.12 0.00 0.00 0.00 -0.30 0.00 0.00 0.24 4 6 -0.07 0.11 0.00 0.00 0.00 0.36 0.00 0.00 0.08 5 6 0.26 -0.14 0.00 0.00 0.00 0.17 0.00 0.00 0.33 6 6 0.04 0.12 0.00 0.00 0.00 0.37 0.00 0.00 -0.09 7 6 -0.00 0.33 0.00 0.00 0.00 -0.01 0.00 0.00 -0.37 8 6 -0.00 0.40 0.00 0.00 0.00 0.01 0.00 0.00 0.39 9 6 0.06 0.12 0.00 0.00 0.00 -0.36 0.00 0.00 0.09 10 6 0.30 -0.19 0.00 0.00 0.00 -0.18 0.00 0.00 -0.34 11 6 -0.04 0.11 0.00 0.00 0.00 -0.38 0.00 0.00 -0.08 12 6 0.19 -0.13 0.00 0.00 0.00 0.29 0.00 0.00 -0.24 13 6 -0.26 -0.15 0.00 0.00 0.00 -0.16 0.00 0.00 0.34 14 6 -0.22 -0.12 0.00 0.00 0.00 0.31 0.00 0.00 0.24 10 11 12 A A A Frequencies -- 367.0300 396.5900 396.8400 IR Inten -- 0.3700 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.27 0.24 0.01 0.00 -0.32 -0.11 0.00 2 6 0.00 0.00 -0.27 -0.23 -0.21 0.00 -0.13 -0.03 0.00 3 6 0.00 0.00 -0.27 0.23 -0.01 0.00 0.24 -0.10 0.00 4 6 0.00 0.00 0.26 -0.08 -0.03 0.00 0.17 0.36 0.00 5 6 0.00 0.00 0.27 -0.27 0.25 0.00 0.18 -0.08 0.00 6 6 0.00 0.00 -0.27 -0.09 0.05 0.00 -0.12 0.30 0.00 7 6 0.00 0.00 0.27 -0.00 -0.41 0.00 -0.05 0.02 0.00 8 6 0.00 0.00 -0.26 0.00 0.33 0.00 0.06 -0.02 0.00 9 6 0.00 0.00 0.26 0.09 -0.07 0.00 0.16 -0.36 0.00 10 6 0.00 0.00 -0.27 0.21 -0.21 0.00 -0.15 0.05 0.00 11 6 0.00 0.00 -0.27 0.08 0.03 0.00 -0.13 -0.30 0.00 12 6 0.00 0.00 0.27 -0.27 0.02 0.00 -0.30 0.11 0.00 13 6 0.00 0.00 0.27 0.28 0.25 0.00 0.16 0.06 0.00 14 6 0.00 0.00 -0.27 -0.21 0.00 0.00 0.26 0.09 0.00 13 14 15 A A A Frequencies -- 404.1000 405.2000 411.2800 IR Inten -- 0.0000 0.0000 2.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 0.31 0.37 0.09 0.00 2 6 0.00 0.00 -0.34 0.00 0.00 0.15 -0.23 -0.17 0.00 3 6 0.00 0.00 0.24 0.00 0.00 -0.29 -0.34 0.07 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 -0.37 0.07 0.17 0.00 5 6 0.00 0.00 -0.35 0.00 0.00 -0.17 0.24 -0.20 0.00 6 6 0.00 0.00 -0.08 0.00 0.00 0.36 -0.08 0.14 0.00 7 6 0.00 0.00 0.38 0.00 0.00 0.01 -0.02 0.02 0.00 8 6 0.00 0.00 0.37 0.00 0.00 0.01 -0.01 -0.01 0.00 9 6 0.00 0.00 -0.09 0.00 0.00 0.37 0.05 -0.15 0.00 10 6 0.00 0.00 -0.33 0.00 0.00 -0.16 -0.22 0.16 0.00 11 6 0.00 0.00 -0.07 0.00 0.00 -0.36 -0.09 -0.16 0.00 12 6 0.00 0.00 0.24 0.00 0.00 -0.30 0.36 -0.09 0.00 13 6 0.00 0.00 -0.35 0.00 0.00 0.16 0.25 0.21 0.00 14 6 0.00 0.00 0.23 0.00 0.00 0.30 -0.35 -0.07 0.00 16 17 18 A A A Frequencies -- 411.9300 444.7800 444.8300 IR Inten -- 2.8500 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.36 0.09 0.00 0.12 -0.00 0.00 2 6 -0.16 -0.14 0.00 -0.10 -0.10 0.00 -0.28 -0.21 0.00 3 6 0.08 -0.03 0.00 -0.29 0.08 0.00 0.20 -0.03 0.00 4 6 0.16 0.31 0.00 -0.11 -0.17 0.00 0.14 0.32 0.00 5 6 -0.20 0.14 0.00 0.00 -0.04 0.00 -0.30 0.23 0.00 6 6 0.14 -0.31 0.00 0.12 -0.23 0.00 0.09 -0.22 0.00 7 6 0.00 0.40 0.00 0.01 0.37 0.00 0.03 -0.06 0.00 8 6 -0.00 -0.36 0.00 0.00 0.37 0.00 0.02 -0.06 0.00 9 6 -0.16 0.32 0.00 0.15 -0.26 0.00 0.10 -0.25 0.00 10 6 0.18 -0.16 0.00 0.01 -0.03 0.00 -0.29 0.23 0.00 11 6 -0.14 -0.29 0.00 -0.09 -0.15 0.00 0.13 0.28 0.00 12 6 -0.11 0.01 0.00 -0.31 0.09 0.00 0.23 -0.03 0.00 13 6 0.19 0.13 0.00 -0.09 -0.11 0.00 -0.28 -0.21 0.00 14 6 -0.05 -0.03 0.00 0.34 0.08 0.00 0.10 0.01 0.00 19 20 21 A A A Frequencies -- 460.5100 460.6300 461.0600 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.37 0.00 0.00 0.30 0.00 0.00 0.23 2 6 0.00 0.00 0.25 0.00 0.00 -0.13 0.00 0.00 -0.41 3 6 0.00 0.00 0.41 0.00 0.00 -0.23 0.00 0.00 0.09 4 6 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.31 5 6 0.00 0.00 -0.35 0.00 0.00 -0.05 0.00 0.00 -0.31 6 6 0.00 0.00 0.17 0.00 0.00 0.37 0.00 0.00 0.26 7 6 0.00 0.00 0.06 0.00 0.00 -0.50 0.00 0.00 0.00 8 6 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 0.02 9 6 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 -0.34 10 6 0.00 0.00 -0.21 0.00 0.00 -0.20 0.00 0.00 0.41 11 6 0.00 0.00 -0.26 0.00 0.00 0.32 0.00 0.00 -0.26 12 6 0.00 0.00 0.29 0.00 0.00 0.39 0.00 0.00 -0.21 13 6 0.00 0.00 0.36 0.00 0.00 0.02 0.00 0.00 0.32 14 6 0.00 0.00 -0.35 0.00 0.00 -0.32 0.00 0.00 -0.11 22 23 24 A A A Frequencies -- 462.1700 595.1300 811.7900 IR Inten -- 0.0000 0.0000 29.4400 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.24 -0.05 0.00 -0.10 0.24 0.00 2 6 0.00 0.00 0.20 -0.22 -0.18 0.00 -0.27 0.06 0.00 3 6 0.00 0.00 -0.21 -0.28 0.06 0.00 0.13 0.24 0.00 4 6 0.00 0.00 -0.42 -0.11 -0.22 0.00 -0.20 -0.14 0.00 5 6 0.00 0.00 0.26 -0.19 0.15 0.00 0.25 0.06 0.00 6 6 0.00 0.00 -0.23 -0.12 0.26 0.00 0.21 -0.19 0.00 7 6 0.00 0.00 0.20 0.00 0.25 0.00 -0.01 -0.24 0.00 8 6 0.00 0.00 0.50 -0.00 -0.29 0.00 -0.01 -0.29 0.00 9 6 0.00 0.00 -0.40 0.11 -0.22 0.00 0.19 -0.16 0.00 10 6 0.00 0.00 0.17 0.22 -0.18 0.00 0.28 0.04 0.00 11 6 0.00 0.00 -0.21 0.12 0.26 0.00 -0.22 -0.18 0.00 12 6 0.00 0.00 0.06 0.24 -0.06 0.00 0.12 0.23 0.00 13 6 0.00 0.00 0.23 0.19 0.15 0.00 -0.25 0.07 0.00 14 6 0.00 0.00 -0.19 0.28 0.06 0.00 -0.11 0.25 0.00 25 26 27 A A A Frequencies -- 811.9700 1227.5100 1227.5500 IR Inten -- 29.4300 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.10 0.00 0.10 0.17 0.00 0.13 -0.28 0.00 2 6 0.08 0.27 0.00 -0.18 0.29 0.00 0.18 0.04 0.00 3 6 0.26 -0.13 0.00 0.12 -0.18 0.00 -0.14 -0.29 0.00 4 6 -0.16 0.20 0.00 -0.27 0.03 0.00 -0.14 0.20 0.00 5 6 0.04 -0.25 0.00 -0.18 -0.28 0.00 -0.16 0.03 0.00 6 6 -0.17 -0.21 0.00 -0.29 -0.02 0.00 0.14 0.21 0.00 7 6 -0.26 0.01 0.00 -0.00 0.15 0.00 0.33 0.00 0.00 8 6 -0.27 0.01 0.00 0.00 -0.17 0.00 -0.35 -0.00 0.00 9 6 -0.17 -0.19 0.00 0.28 0.03 0.00 -0.14 -0.20 0.00 10 6 0.06 -0.27 0.00 0.18 0.29 0.00 0.18 -0.04 0.00 11 6 -0.16 0.23 0.00 0.29 -0.02 0.00 0.14 -0.22 0.00 12 6 0.22 -0.12 0.00 -0.10 0.17 0.00 0.13 0.28 0.00 13 6 0.06 0.25 0.00 0.18 -0.28 0.00 -0.16 -0.03 0.00 14 6 0.27 0.11 0.00 -0.12 -0.18 0.00 -0.14 0.29 0.00 28 29 30 A A A Frequencies -- 1472.2300 1637.3700 1637.6600 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.26 0.00 -0.03 -0.22 0.00 -0.12 0.26 0.00 2 6 -0.16 0.21 0.00 0.25 -0.25 0.00 0.02 -0.18 0.00 3 6 0.06 0.26 0.00 -0.02 0.26 0.00 0.13 0.27 0.00 4 6 0.24 -0.12 0.00 -0.02 0.11 0.00 0.31 -0.13 0.00 5 6 -0.17 -0.21 0.00 0.23 0.21 0.00 -0.03 -0.18 0.00 6 6 0.24 0.11 0.00 -0.04 -0.13 0.00 -0.35 -0.14 0.00 7 6 -0.27 0.00 0.00 -0.35 0.00 0.00 0.01 0.09 0.00 8 6 -0.27 0.00 0.00 -0.38 0.00 0.00 0.01 0.10 0.00 9 6 0.24 0.12 0.00 -0.04 -0.12 0.00 -0.31 -0.12 0.00 10 6 -0.17 -0.21 0.00 0.25 0.24 0.00 -0.04 -0.19 0.00 11 6 0.24 -0.12 0.00 -0.02 0.13 0.00 0.35 -0.15 0.00 12 6 0.06 0.26 0.00 -0.02 0.23 0.00 0.12 0.24 0.00 13 6 -0.17 0.21 0.00 0.23 -0.22 0.00 0.02 -0.16 0.00 14 6 0.06 -0.26 0.00 -0.03 -0.24 0.00 -0.13 0.28 0.00 31 32 33 A A A Frequencies -- 1969.7800 1969.8200 2118.2100 IR Inten -- 0.0000 0.0000 25.9200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.33 0.00 -0.00 0.19 0.00 -0.02 0.08 0.00 2 6 0.11 -0.22 0.00 -0.20 0.18 0.00 0.15 -0.18 0.00 3 6 0.09 0.08 0.00 -0.06 -0.34 0.00 0.02 0.08 0.00 4 6 0.22 -0.06 0.00 0.27 -0.16 0.00 -0.31 0.15 0.00 5 6 -0.24 -0.30 0.00 -0.05 0.01 0.00 -0.15 -0.19 0.00 6 6 0.03 0.09 0.00 0.32 0.14 0.00 0.30 0.14 0.00 7 6 0.36 -0.02 0.00 -0.15 -0.04 0.00 -0.38 0.00 0.00 8 6 -0.33 0.03 0.00 0.14 0.06 0.00 0.38 -0.00 0.00 9 6 -0.04 -0.07 0.00 -0.35 -0.16 0.00 -0.31 -0.15 0.00 10 6 0.22 0.28 0.00 0.07 -0.03 0.00 0.15 0.18 0.00 11 6 -0.21 0.04 0.00 -0.24 0.16 0.00 0.30 -0.15 0.00 12 6 -0.07 -0.09 0.00 0.07 0.37 0.00 -0.02 -0.08 0.00 13 6 -0.13 0.22 0.00 0.21 -0.21 0.00 -0.15 0.19 0.00 14 6 0.10 -0.30 0.00 -0.02 -0.18 0.00 0.02 -0.08 0.00 34 35 36 A A A Frequencies -- 2118.8100 2160.4100 2160.6900 IR Inten -- 25.9500 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.36 0.00 0.07 -0.34 0.00 0.05 -0.15 0.00 2 6 -0.18 0.23 0.00 -0.03 0.09 0.00 -0.23 0.28 0.00 3 6 0.08 0.36 0.00 0.06 0.33 0.00 -0.06 -0.16 0.00 4 6 0.15 -0.07 0.00 -0.21 0.09 0.00 0.27 -0.14 0.00 5 6 -0.19 -0.23 0.00 -0.03 -0.07 0.00 0.24 0.29 0.00 6 6 0.15 0.07 0.00 -0.23 -0.08 0.00 -0.25 -0.14 0.00 7 6 0.00 0.00 0.00 0.38 -0.00 0.00 -0.01 0.02 0.00 8 6 -0.00 0.00 0.00 0.37 -0.00 0.00 -0.01 0.03 0.00 9 6 -0.15 -0.07 0.00 -0.23 -0.09 0.00 -0.26 -0.14 0.00 10 6 0.18 0.23 0.00 -0.02 -0.08 0.00 0.23 0.28 0.00 11 6 -0.15 0.07 0.00 -0.21 0.08 0.00 0.26 -0.15 0.00 12 6 -0.08 -0.36 0.00 0.07 0.33 0.00 -0.06 -0.17 0.00 13 6 0.19 -0.23 0.00 -0.04 0.09 0.00 -0.23 0.29 0.00 14 6 -0.08 0.36 0.00 0.06 -0.33 0.00 0.06 -0.14 0.00 Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Zero-point correction= 0.066874 Hartree Thermal correction to Energy= 0.079060 Thermal correction to Enthalpy= 0.080004 Thermal correction to Gibbs Free Energy= 0.030362 Electronic energy= -532.904620 Sum of electronic and zero-point Energies= -532.837746 Sum of electronic and thermal Energies= -532.825561 Sum of electronic and thermal Enthalpies= -532.824616 Sum of electronic and thermal Free Energies= -532.874259 Normal termination of Gaussian