PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

re(ii)(h2o)6 ground state   7446 Re(II)(H2O)6 2Tg

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    #  Species Formula
  7436 ReC6(CO)3(+) (CIZNUU) (Geo)C12H12O3Re
  7437 ReC6(CO)3(+) (CIZNUU)C12H12O3Re
  7438 Re(VII)O4(-) (AMOGOY) (Geo)O4Re
  7439 Re(VII)O4(-) (AMOGOY)O4Re
  7440 Rhenium pentacarbonyl, anion (Geo)C5O5Re
  7441 Rhenium pentacarbonyl, anionC5O5Re
  7442 Re(V)O5(-) (HEFYAS) (Geo)C12H8O5Re
  7443 Re(V)O5(-) (HEFYAS)C12H8O5Re
  7444 Re(IV)(H2O)6 d3 (Geo)H12O6Re
  7445 Re(II)(H2O)6 d5 (Geo)H12O6Re
  7446 Re(II)(H2O)6 2Tg H12O6Re
  7447 Re(II)(H2O)6H12O6Re
  7448 Re(II)(H2O)6 (Geo)H12O6Re
  7449 Re(CO)6(+) (FUZJOZ) (Geo)C6O6Re
  7450 Re(CO)6(+) (FUZJOZ)C6O6Re
  7451 Rhenium hexacarbonyl, cation (Geo)C6O6Re
  7452 Rhenium hexacarbonyl, cationC6O6Re
  7453 Rhenium(I) fluoride (Geo)FRe
  7454 Rhenium(I) fluorideFRe
  7455 Dimethyl rhenium fluorideC2H6FRe
  7456 Dimethyl rhenium fluoride (Geo)C2H6FRe


For electronic state 1,2,TG
ΔHf: 0.0 kcal/mol,     REF: Presumed ground state.
  
 SHIFT=20 MECI ALLVECS RELSCF=100 CHARGE=2 OPEN(5,6) SYM PM7
Re(II)(H2O)6 2Tg
 ROOT=1,2,TG H=0 HR=GS
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.40241109 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.40241109 +0   90.0000000 +0    0.0000000 +0     1     2     0
  O     2.40241109 +0   90.0000000 +0   90.0000000 +0     1     2     3
  O     2.40241109 +0   90.0000000 +0  180.0000000 +0     1     2     3
  O     2.40241109 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     2.40241109 +0  180.0000000 +0    0.0000000 +0     1     2     3
  H     0.96913631 +1  126.7685262 +1    0.0000000 +0     2     1     3
  H     0.96913631 +0  126.7685262 +0 -180.0000000 +0     2     1     3
  H     0.96913631 +0  126.7685262 +0    0.0000000 +0     7     1     3
  H     0.96913631 +0  126.7685262 +0  180.0000000 +0     7     1     3
  H     0.96913631 +0  126.7685262 +0   90.0000000 +0     4     1     3
  H     0.96913631 +0  126.7685262 +0  -90.0000000 +0     4     1     3
  H     0.96913631 +0  126.7685262 +0   90.0000000 +0     6     1     3
  H     0.96913631 +0  126.7685262 +0  -90.0000000 +0     6     1     3
  H     0.96913631 +0  126.7685262 +0   90.0000000 +0     3     1     2
  H     0.96913631 +0  126.7685262 +0  -90.0000000 +0     3     1     2
  H     0.96913631 +0  126.7685262 +0   90.0000000 +0     5     1     2
  H     0.96913631 +0  126.7685262 +0  -90.0000000 +0     5     1     2