H2OCbl GS C C energy "1.975,1.975" 2.25 1.88 2.25 1.88 energy x y+z energy x y+z HOCbl GS C HO C HO energy "1.985, 1.919" "2.25, 1.88" "2.25, 1.88" "2.30, 1.88" "2.30, 1.88" Energy x y+z energy x y+z 7.698 4.33648E-07 -0.00010733 -0.000107764 7.6868 0.00050208 0.000517952 1.58719E-05 7.698 0.000430469 -0.000360901 7.6868 1.89566E-06 1.39763E-05 7.698 0.000761699 0.001796412 0.001034713 7.6866 0.000506281 0.000517952 1.16704E-05 0.000520947 1.46651E-05 7.698 -0.000448447 -0.002763995 7.6866 2.6711E-07 1.4398E-05 7.699 -4.33648E-07 0.000156723 0.000157157 7.6878 0.000519483 0.000535974 1.64919E-05 7.699 -0.000105108 0.000167973 7.6878 1.94129E-06 1.45507E-05 7.699 0.002252644 0.000297643 -0.001955001 7.6876 0.000523732 0.000535974 1.22427E-05 0.000539032 1.53007E-05 7.699 -0.000637667 -0.000317609 7.6876 2.6426E-07 1.50365E-05 7.7 1.54306E-06 6.75136E-05 6.59705E-05 7.6888 0.000538013 0.000555178 1.71657E-05 7.7 0.000836379 -0.000663583 7.6888 1.9892E-06 1.51765E-05 7.7 0.001259895 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7.7052 -0.001271763 -0.003231964 7.6946 2.2217E-07 2.18081E-05 7.7054 0.000110304 0.000342019 0.000231714 7.6958 0.000710704 0.00073488 2.41757E-05 7.7054 0.000290023 -6.48963E-05 7.6958 2.40574E-06 2.17699E-05 7.7054 -0.000934738 0.001108576 0.002043314 7.6956 0.000715216 0.00073488 1.96632E-05 0.00073871 2.34938E-05 7.7054 0.000483525 -0.002355964 7.6956 2.1165E-07 2.32821E-05 7.7056 0.000150402 4.27429E-05 -0.000107659 7.6968 0.000743818 0.000769498 2.56803E-05 7.7056 1.3632E-05 4.68712E-05 7.6968 2.48012E-06 2.32001E-05 7.7056 -0.001778128 0.001615923 0.003394051 7.6966 0.000748333 0.000769498 2.11651E-05 0.000773485 2.51521E-05 7.7056 -0.001914206 0.001799685 7.6966 1.9961E-07 2.49525E-05 7.7058 9.83014E-05 0.000442096 0.000343795 7.6978 0.000779866 0.000807245 2.73798E-05 7.7058 -0.00035705 0.000739355 7.6978 2.55929E-06 2.48205E-05 7.7058 -0.000743997 -0.00107671 -0.000332713 7.6976 0.000784371 0.000807245 2.28745E-05 0.000811413 2.70417E-05 7.7058 -0.005291928 0.005541367 7.6976 1.8589E-07 2.68558E-05 7.706 0.00020017 0.000487175 0.000287005 7.6988 0.000819246 0.000848557 2.93111E-05 7.706 0.000553694 -0.000153554 7.6988 2.64373E-06 2.66674E-05 7.706 0.000435491 0.001524207 0.001088715 7.6986 0.000823726 0.000848557 2.48306E-05 0.000852935 2.92082E-05 7.706 -0.006332749 0.006099048 7.6986 1.7043E-07 2.90378E-05 7.7062 0.000208153 0.000378664 0.000170511 7.6998 0.000862432 0.000893952 3.15199E-05 7.7062 0.000111634 9.88479E-05 7.6998 2.73394E-06 2.87859E-05 7.7062 -7.81146E-05 0.00136715 0.001445264 7.6996 0.000866869 0.000893952 2.70827E-05 0.000898577 3.17084E-05 7.7062 -0.00626321 0.005197792 7.6996 1.532E-07 3.15552E-05 7.7064 0.000141365 0.000641167 0.000499802 7.7008 0.00090999 0.000944054 3.40636E-05 7.7064 -0.000272041 0.000776913 7.7008 2.83055E-06 3.1233E-05 7.7064 -2.78263E-05 -2.56719E-05 2.15443E-06 7.7006 0.000914362 0.000944054 2.9692E-05 0.000948976 3.46143E-05 7.7064 -0.004802783 0.003493988 7.7006 1.3435E-07 3.44799E-05 7.7066 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0.001160332 0.00120973 4.93977E-05 7.7072 -7.28983E-05 -1.95806E-05 7.7048 3.29419E-06 4.61035E-05 7.7072 -0.000761637 0.000497378 0.001259016 7.7046 0.001164109 0.00120973 4.56209E-05 0.001216705 5.25956E-05 7.7072 -0.002658176 0.001890633 7.7046 6.16E-08 5.2534E-05 7.7074 0.000462082 0.000628776 0.000166694 7.7058 0.001244069 0.001299301 5.52325E-05 7.7074 -0.000222766 0.000466882 7.7058 3.42931E-06 5.18032E-05 7.7074 0.000322518 -0.001546277 -0.001868794 7.7056 0.00124758 0.001299301 5.17211E-05 0.001307187 5.9607E-05 7.7074 -0.005496808 0.006170237 7.7056 5.702E-08 5.955E-05 7.7076 0.000572751 0.000805221 0.00023247 7.7068 0.001340265 0.001402548 6.22824E-05 7.7076 0.00019358 3.61141E-06 7.7068 3.55574E-06 5.87266E-05 7.7076 -0.000745436 -0.001238687 -0.000493252 7.7066 0.001343451 0.001402548 5.90968E-05 0.001411646 6.81948E-05 7.7076 -0.004690735 0.004959223 7.7066 5.909E-08 6.81357E-05 7.7078 0.000641119 0.001015909 0.000374791 7.7078 0.001453568 0.001524183 7.06153E-05 7.7078 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5.29648E-06 0.000115779 7.7084 -0.000306354 0.00365106 0.003957414 7.7106 0.0020149 0.002132911 0.000118011 0.002159284 0.000144383 7.7084 -0.002459224 0.004527556 7.7106 3.98635E-06 0.000140397 7.7086 0.001279018 0.002060884 0.000781865 7.7118 0.002352381 0.002507703 0.000155323 7.7086 -6.27836E-05 0.000871678 7.7118 7.36248E-06 0.00014796 7.7086 0.000857866 0.001246486 0.00038862 7.7116 0.002360616 0.002507703 0.000147087 0.002557836 0.000197219 7.7086 -0.000926124 0.002535131 7.7116 1.33893E-05 0.00018383 7.7088 0.001520421 0.002449063 0.000928642 7.71205 0.002456817 0.002624254 0.000167437 7.7088 0.00024727 0.000644896 7.71205 8.46795E-06 0.000158969 7.7088 0.000701901 0.001644578 0.000942676 7.71185 0.002466117 0.002624254 0.000158137 0.002687083 0.000220966 7.7088 -0.004277359 0.006984087 7.71185 1.90502E-05 0.000201916 7.709 0.001932512 0.002907193 0.000974681 7.7123 0.002569864 0.002752623 0.000182759 7.709 0.000940432 -6.13814E-05 7.7123 1.01805E-05 0.000172579 7.709 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