C(2V) ADF 2016 2016-03-08 x86_64_linux_intel / platform_mpi Oct06-2017 11:29:53 Nodes: 1 Procs: 8 SINGLE POINT DFT PBEc PBEx TZ2P TZ2P TZ2P 28.0101 AuxInfo=1/0/N:1,2/CRV:1.3,2.1/rA:4C3O1HH/rB:s1;s1;s1;/rC:;;;; PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) t21.C ADF 2016 Oct06-2017 11:29:51 1 1 Carbon TZ2P 1s t21.O ADF 2016 Oct06-2017 11:29:50 1 1 Oxygen TZ2P 1s t21.H ADF 2016 Oct06-2017 11:29:48 1 1 Hydrogen TZ2P A1 A1 B2 A1 B1 B2 B1 A1 B2 A1 B1 A1 B2 B2 A1 A1 A2 B1 B2 A1 B1 B2 A1 A1 A2 B2 A1 B1 A1 B2 A2 A1 B1 B2 A1 A1 B1 B2 A1 B1 A2 B2 A1 A1 A2 B2 B1 B2 B1 A1 B2 B1 B2 A1 A2 B1 B2 A1 A1 A1 B2 B1 A2 B1 A1 B2 B2 A1 A1 A1 1 2 1 3 1 2 2 4 3 5 3 6 4 5 7 8 1 4 6 9 5 7 10 11 2 8 12 6 13 9 3 14 7 10 15 16 8 11 17 9 4 12 18 19 5 13 10 14 11 20 15 12 16 21 6 13 17 22 23 24 18 14 7 15 25 19 20 26 27 28 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -26.5835 -15.7835 -12.1626 -10.9811 -10.0297 -6.2856 -2.7486 0.0546 1.2846 2.2462 4.1463 4.8591 6.4660 8.8512 9.7163 11.4584 12.0127 13.0822 17.1395 17.2451 20.2571 22.6013 24.8685 27.6541 29.3439 30.0890 32.8660 32.9299 37.6770 43.8548 45.5697 47.0852 51.8717 54.5709 57.4443 60.6647 62.8305 68.5870 71.8692 72.6940 72.8753 75.0931 78.5645 87.5103 87.7764 89.8704 89.9681 92.1138 97.3025 100.6136 103.6925 107.7750 113.1306 114.8212 115.2054 117.6210 124.1497 126.6954 135.5166 146.5773 150.1435 158.0802 158.9161 181.7133 186.1814 197.1950 203.6421 203.8706 370.2455 909.8187 0.00000000000445 0.00000039295190 0.00000097819096 1 2 3 4 C O H H 0.8146 -0.5042 -0.1552 -0.1552 0.9261 1.8850 1.0863 1.0863 2.1665 4.5529 0.0635 0.0635 0.0869 0.0602 0.0054 0.0054 0.0060 0.0062 0.0000 0.0000 1 2 3 4 C O H H 0.382510 -0.294514 -0.043998 -0.043998 0.420229 -0.398205 -0.011012 -0.011012 0.512871 -0.441977 -0.035447 -0.035447 -0.58743419 0.00000000 0.00000000 -0.47790245 0.00000000 1.06533664 -14.7195 19.4120 -7.6294 -19.2373 -0.0052 -22.1793 -15.784 2.00 2 A1 34.30 33.68 13.11 10.56 5.00 3.36 1 1 1 1 1 1 S S P:z S P:z P:y -13.801 -6.494 -5.325 -24.021 -9.088 11.031 2.00 1.00 0.67 2.00 1.33 0.00 1 3 1 2 2 3 C H C O O H -12.163 2.00 1 B2 40.40 36.97 21.63 1.46 1.09 1 1 1 1 1 S P:y P:y P:z D:yz -6.494 -5.325 -9.088 11.031 29.007 1.00 0.67 1.33 0.00 0.00 3 1 2 3 2 H C O H O -10.982 2.00 3 A1 57.31 15.21 12.69 7.85 5.16 1 1 1 1 2 P:z S P:z S P:z -9.088 -24.021 -5.325 -6.494 4.656 1.33 2.00 0.67 1.00 0.00 2 2 1 3 1 O O C H C -10.030 2.00 1 B1 64.35 32.80 1.25 1.11 1 1 1 1 P:x P:x P:x D:xz -9.088 -5.325 11.031 29.007 1.33 0.67 0.00 0.00 2 1 3 2 O C H O -6.286 2.00 2 B2 71.54 26.29 2.66 1.79 -1.07 1 1 1 1 2 P:y S D:yz P:y S -9.088 -6.494 33.593 -5.325 2.470 1.33 1.00 0.00 0.67 0.00 2 3 1 1 3 O H C C H -2.749 0.00 2 B1 61.72 35.51 6.01 -4.32 1.06 1 1 1 2 1 P:x P:x P:x P:x D:xz -5.325 -9.088 11.031 9.588 33.593 0.67 1.33 0.00 0.00 0.00 1 2 3 2 1 C O H O C 0.055 0.00 4 A1 63.83 44.26 -14.66 3.20 2.94 -2.03 1.21 2 1 2 1 1 3 1 S S S S P:y S P:z 2.470 -6.494 11.837 -13.801 11.031 41.412 -9.088 0.00 1.00 0.00 2.00 0.00 0.00 1.33 3 3 1 1 3 3 2 H H C C H H O 1.285 0.00 3 B2 62.33 62.14 -39.42 5.66 2.43 2.12 1.88 1.52 1 2 2 3 1 2 1 1 S S P:y S P:y P:y P:y P:y -6.494 2.470 4.656 41.412 -9.088 9.588 -5.325 11.031 1.00 0.00 0.00 0.00 1.33 0.00 0.67 0.00 3 3 1 3 2 2 1 3 H H C H O O C H 2.246 0.00 5 A1 64.50 35.74 -12.29 6.76 4.29 1.76 1.67 -1.63 1.51 -1.37 -1.16 1.14 2 1 2 1 2 1 1 1 1 3 3 1 P:z P:z S P:z S S D:z2 S S S P:z P:z 4.656 -5.325 24.659 11.031 2.470 -24.021 33.593 -6.494 -13.801 41.412 55.112 -9.088 0.00 0.67 0.00 0.00 0.00 2.00 0.00 1.00 2.00 0.00 0.00 1.33 1 1 2 3 3 2 1 3 1 3 1 2 C C O H H O C H C H C O