From owner-chemistry@ccl.net Thu Apr 23 13:48:01 2015 From: "Grigoriy Zhurko reg_zhurko^^^chemcraftprog.com" To: CCL Subject: CCL:G: Optimization in Z-matrix vs Cartesian coordinates Message-Id: <-51305-150423133938-27029-Lde0Ek0IJ9YKJN6fhRcipw###server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Thu, 23 Apr 2015 20:47:07 +0400 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko(!)chemcraftprog.com] >> I initially supposed that a geometry optimization, if it is performed in >> properly composed Z-matrix, takes less optimization steps than if it runs in >> Cartesian coordinates. Is that wrong? > For a molecular compound, if the alternative is x,y,z coordinates, > that should be correct. A Z-matrix in principle allows for a more > natural description of the degrees of freedom in terms of bonds, > valence angles and torsions. As you write, this is only true for "a > properly composed Z-matrix" because a Z-matrix description is not > unique and Z-matrix descriptions in which e.g. rotatable torsions do > not correspond to chemical torsions would get you into trouble even > though the Z-matrices would all be mathematically equivalent. Please look at the input file below: this is an optimization of a Bilirubin molecule in a Z-matrix, which, I suppose, is composed properly (it has a dummy atom in the center of each cycle). Nevertheless, the optimization breaks here. Only 3 optimization steps are made by Gaussian (see the coordinates below), at the 3rd step the molecule is distorted too much. Why is it so? Grigoriy Zhurko. Input file: #P PM3 OPT(Z-Matrix) BR 0,1 6 6 1 R12 1 2 R23 1 A123 1 2 R24 3 A324 1 -D1324 1 2 R25 4 A425 1 -D1425 -1 1 R16 2 A216 3 D3216 6 6 R67 1 A167 2 -D2167 6 7 R78 6 A678 1 D1678 6 8 R89 7 A789 6 D6789 1 8 R8_10 7 A78_10 6 -D678_10 7 6 R6_11 7 A76_11 8 -D876_11 1 11 R11_12 6 A6_11_12 7 -D76_11_12 6 6 R6_13 11 A11_6_13 12 D12_11_6_13 8 13 R13_14 6 A6_13_14 7 -D76_13_14 6 6 R6_15 1 A16_15 2 -D216_15 6 15 R15_16 6 A6_15_16 7 -D76_15_16 1 16 R16_17 15 A15_16_17 6 D6_15_16_17 6 16 R16_18 15 A15_16_18 6 -D6_15_16_18 1 18 R18_19 16 A16_18_19 15 D15_16_18_19 1 18 R18_20 16 A16_18_20 15 -D15_16_18_20 -1 9 R9_21 8 A89_21 7 -D789_21 7 21 R21_22 9 A9_21_22 8 D89_21_22 1 22 R22_23 21 A21_22_23 9 D9_21_22_23 6 21 R21_24 22 A22_21_24 23 -D23_22_21_24 6 24 R24_25 21 A21_24_25 9 D9_21_24_25 6 25 R25_26 24 A24_25_26 21 -D21_24_25_26 1 25 R25_27 24 A24_25_27 21 D21_24_25_27 1 25 R25_28 24 A24_25_28 21 D21_24_25_28 6 21 R21_29 24 A24_21_29 25 -D25_24_21_29 6 29 R29_30 21 A21_29_30 9 -D9_21_29_30 1 30 R30_31 29 A29_30_31 21 -D21_29_30_31 1 30 R30_32 29 A29_30_32 21 D21_29_30_32 6 30 R30_33 29 A29_30_33 21 -D21_29_30_33 1 33 R33_34 30 A30_33_34 29 -D29_30_33_34 1 33 R33_35 30 A30_33_35 29 -D29_30_33_35 6 33 R33_36 30 A30_33_36 29 D29_30_33_36 8 36 R36_37 33 A33_36_37 30 -D30_33_36_37 8 36 R36_38 33 A33_36_38 30 D30_33_36_38 1 37 R37_39 36 A36_37_39 33 D33_36_37_39 6 21 R21_40 29 A29_21_40 30 -D30_29_21_40 6 40 R40_41 21 A21_40_41 9 -D9_21_40_41 1 41 R41_42 40 A40_41_42 21 D21_40_41_42 1 41 R41_43 40 A40_41_43 21 D21_40_41_43 1 41 R41_44 40 A40_41_44 21 -D21_40_41_44 -1 26 R26_45 25 A25_26_45 24 -D24_25_26_45 7 45 R45_46 26 A26_45_46 25 -D25_26_45_46 1 46 R46_47 45 A45_46_47 26 D26_45_46_47 6 45 R45_48 46 A46_45_48 47 -D47_46_45_48 6 48 R48_49 45 A45_48_49 46 D46_45_48_49 6 49 R49_50 48 A48_49_50 45 -D45_48_49_50 1 49 R49_51 48 A48_49_51 45 D45_48_49_51 -1 50 R50_52 49 A49_50_52 48 D48_49_50_52 6 52 R52_53 50 A50_52_53 49 -D49_50_52_53 8 53 R53_54 52 A52_53_54 50 D50_52_53_54 7 52 R52_55 53 A53_52_55 54 -D54_53_52_55 1 55 R55_56 52 A52_55_56 53 D53_52_55_56 6 52 R52_57 50 A50_52_57 49 D49_50_52_57 6 57 R57_58 52 A52_57_58 53 -D53_52_57_58 1 58 R58_59 57 A57_58_59 52 -D52_57_58_59 1 58 R58_60 57 A57_58_60 52 D52_57_58_60 1 58 R58_61 57 A57_58_61 52 -D52_57_58_61 6 52 R52_62 57 A57_52_62 58 -D58_57_52_62 6 62 R62_63 52 A52_62_63 53 D53_52_62_63 1 63 R63_64 62 A62_63_64 52 -D52_62_63_64 6 63 R63_65 62 A62_63_65 52 D52_62_63_65 1 65 R65_66 63 A63_65_66 62 D62_63_65_66 1 65 R65_67 63 A63_65_67 62 -D62_63_65_67 6 45 R45_68 48 A48_45_68 49 -D49_48_45_68 6 68 R68_69 45 A45_68_69 46 -D46_45_68_69 1 69 R69_70 68 A68_69_70 45 -D45_68_69_70 1 69 R69_71 68 A68_69_71 45 D45_68_69_71 1 69 R69_72 68 A68_69_72 45 D45_68_69_72 6 45 R45_73 26 A26_45_73 25 D25_26_45_73 6 73 R73_74 45 A45_73_74 46 -D46_45_73_74 1 74 R74_75 73 A73_74_75 45 D45_73_74_75 1 74 R74_76 73 A73_74_76 45 -D45_73_74_76 6 74 R74_77 73 A73_74_77 45 D45_73_74_77 1 77 R77_78 74 A74_77_78 73 -D73_74_77_78 1 77 R77_79 74 A74_77_79 73 -D73_74_77_79 6 77 R77_80 74 A74_77_80 73 D73_74_77_80 8 80 R80_81 77 A77_80_81 74 D74_77_80_81 8 80 R80_82 77 A77_80_82 74 -D74_77_80_82 1 82 R82_83 80 A80_82_83 77 D77_80_82_83 Variables: R12 = 1.49074168 R23 = 1.09583641 A123 = 115.50652205 R24 = 1.20721663 A324 = 106.20805824 D1324 = 123.74455635 R25 = 1.11299847 A425 = 103.30645163 D1425 = 120.63224196 R16 = 1.19165254 A216 = 171.11821672 D3216 = 21.60542074 R67 = 1.20856353 A167 = 142.31117361 D2167 = 174.26430136 R78 = 1.36912686 A678 = 175.84440000 D1678 = 92.80716005 R89 = 1.36028218 A789 = 131.44791879 D6789 = 99.27838027 R8_10 = 1.09150715 A78_10 = 115.49585554 D678_10 = 87.27272548 R6_11 = 1.22750625 A76_11 = 70.63036318 D876_11 = 88.11528203 R11_12 = 1.00118196 A6_11_12 = 150.51138291 D76_11_12 = 91.07648396 R6_13 = 1.27758540 A11_6_13 = 72.09012696 D12_11_6_13 = 83.27797790 R13_14 = 1.16332638 A6_13_14 = 168.83939784 D76_13_14 = 56.51613546 R6_15 = 1.25507652 A16_15 = 68.23310777 D216_15 = 166.83843121 R15_16 = 1.42287800 A6_15_16 = 173.41354876 D76_15_16 = 4.75510409 R16_17 = 1.11168990 A15_16_17 = 110.04327315 D6_15_16_17 = 0.35668678 R16_18 = 1.34263079 A15_16_18 = 125.67816709 D6_15_16_18 = 171.49615466 R18_19 = 1.07468584 A16_18_19 = 124.69209251 D15_16_18_19 = 179.73197670 R18_20 = 1.09344060 A16_18_20 = 119.45711693 D15_16_18_20 = 9.09481734 R9_21 = 1.25102736 A89_21 = 176.31731868 D789_21 = 68.55334338 R21_22 = 1.20391384 A9_21_22 = 73.83390041 D89_21_22 = 71.95545675 R22_23 = 1.03588064 A21_22_23 = 177.46851890 D9_21_22_23 = 32.48798040 R21_24 = 1.26529492 A22_21_24 = 70.35873546 D23_22_21_24 = 146.80453639 R24_25 = 1.41304867 A21_24_25 = 176.91628087 D9_21_24_25 = 5.82491934 R25_26 = 1.48810355 A24_25_26 = 113.69245409 D21_24_25_26 = 72.88190965 R25_27 = 1.15287902 A24_25_27 = 105.64732943 D21_24_25_27 = 165.12196753 R25_28 = 1.09768171 A24_25_28 = 114.56129974 D21_24_25_28 = 50.20017723 R21_29 = 1.18075467 A24_21_29 = 74.85766783 D25_24_21_29 = 173.66157309 R29_30 = 1.47560023 A21_29_30 = 172.28686940 D9_21_29_30 = 174.94193497 R30_31 = 1.11950610 A29_30_31 = 110.90537558 D21_29_30_31 = 5.43751972 R30_32 = 1.13441073 A29_30_32 = 107.20755776 D21_29_30_32 = 112.33542480 R30_33 = 1.49843059 A29_30_33 = 112.71200863 D21_29_30_33 = 132.90965016 R33_34 = 1.10358238 A30_33_34 = 113.42463342 D29_30_33_34 = 161.23850056 R33_35 = 1.09004803 A30_33_35 = 111.56114125 D29_30_33_35 = 38.33711295 R33_36 = 1.50421682 A30_33_36 = 111.70931890 D29_30_33_36 = 82.08315633 R36_37 = 1.36795734 A33_36_37 = 114.96704113 D30_33_36_37 = 169.29241832 R36_38 = 1.18832066 A33_36_38 = 131.70438160 D30_33_36_38 = 14.34291401 R37_39 = 0.96046171 A36_37_39 = 118.79356092 D33_36_37_39 = 174.15864209 R21_40 = 1.20678442 A29_21_40 = 68.15446792 D30_29_21_40 = 175.09881526 R40_41 = 1.42808912 A21_40_41 = 174.60499186 D9_21_40_41 = 24.40561405 R41_42 = 1.02573415 A40_41_42 = 116.20966903 D21_40_41_42 = 31.84488807 R41_43 = 1.12648714 A40_41_43 = 112.91421437 D21_40_41_43 = 152.98972862 R41_44 = 1.12001955 A40_41_44 = 113.83723837 D21_40_41_44 = 90.95875643 R26_45 = 1.19216477 A25_26_45 = 175.71886858 D24_25_26_45 = 43.09171995 R45_46 = 1.17483229 A26_45_46 = 72.71339861 D25_26_45_46 = 22.09691545 R46_47 = 1.00155091 A45_46_47 = 176.58325313 D26_45_46_47 = 49.67311082 R45_48 = 1.21370292 A46_45_48 = 70.37828396 D47_46_45_48 = 130.81418712 R48_49 = 1.40510559 A45_48_49 = 175.39727335 D46_45_48_49 = 158.27426698 R49_50 = 1.33786470 A48_49_50 = 128.02765336 D45_48_49_50 = 151.58545146 R49_51 = 1.14538755 A48_49_51 = 114.30345833 D45_48_49_51 = 31.67560699 R50_52 = 1.24404089 A49_50_52 = 176.97072681 D48_49_50_52 = 86.41607650 R52_53 = 1.25250294 A50_52_53 = 143.07032992 D49_50_52_53 = 91.29792852 R53_54 = 1.20614544 A52_53_54 = 173.07716391 D50_52_53_54 = 7.62203347 R52_55 = 1.24941967 A53_52_55 = 70.26716158 D54_53_52_55 = 8.27078710 R55_56 = 0.96960805 A52_55_56 = 142.72660317 D53_52_55_56 = 91.60578511 R52_57 = 1.24436129 A50_52_57 = 74.66807387 D49_50_52_57 = 95.02631546 R57_58 = 1.46884644 A52_57_58 = 173.08825676 D53_52_57_58 = 148.22402878 R58_59 = 1.06476403 A57_58_59 = 114.41972114 D52_57_58_59 = 44.38333488 R58_60 = 1.14260169 A57_58_60 = 112.23114460 D52_57_58_60 = 81.87484990 R58_61 = 1.14853237 A57_58_61 = 102.50739836 D52_57_58_61 = 161.35332878 R52_62 = 1.17751225 A57_52_62 = 66.68208649 D58_57_52_62 = 148.56491503 R62_63 = 1.53680294 A52_62_63 = 172.01760164 D53_52_62_63 = 30.49956036 R63_64 = 1.04197997 A62_63_64 = 113.47318664 D52_62_63_64 = 35.34627087 R63_65 = 1.54502805 A62_63_65 = 112.14946132 D52_62_63_65 = 94.13546136 R65_66 = 1.07787433 A63_65_66 = 113.46019338 D62_63_65_66 = 49.23707424 R65_67 = 1.10703811 A63_65_67 = 106.51257452 D62_63_65_67 = 69.92524425 R45_68 = 1.23236438 A48_45_68 = 74.74301980 D49_48_45_68 = 20.80165301 R68_69 = 1.50181981 A45_68_69 = 173.84849406 D46_45_68_69 = 44.58708507 R69_70 = 1.06829660 A68_69_70 = 111.14943607 D45_68_69_70 = 75.38788158 R69_71 = 1.10109037 A68_69_71 = 113.15013367 D45_68_69_71 = 49.12698385 R69_72 = 1.06376354 A68_69_72 = 107.07286496 D45_68_69_72 = 171.24198369 R45_73 = 1.16652320 A26_45_73 = 69.81529908 D25_26_45_73 = 158.08403401 R73_74 = 1.45191687 A45_73_74 = 178.89896169 D46_45_73_74 = 145.24549721 R74_75 = 1.14588273 A73_74_75 = 111.13040289 D45_73_74_75 = 144.02010384 R74_76 = 1.15034808 A73_74_76 = 111.57225892 D45_73_74_76 = 104.91333646 R74_77 = 1.55991491 A73_74_77 = 119.52453651 D45_73_74_77 = 18.86042722 R77_78 = 1.02720281 A74_77_78 = 114.33129227 D73_74_77_78 = 163.33984467 R77_79 = 1.12773639 A74_77_79 = 106.43236812 D73_74_77_79 = 39.53909696 R77_80 = 1.55225774 A74_77_80 = 111.50651833 D73_74_77_80 = 71.81704605 R80_81 = 1.19837660 A77_80_81 = 129.47852621 D74_77_80_81 = 25.16348670 R80_82 = 1.33566127 A77_80_82 = 111.96013283 D74_77_80_82 = 169.04414238 R82_83 = 1.01677936 A80_82_83 = 110.75817754 D77_80_82_83 = 176.06583355 Optimization steps: 6 5.577978000 -0.003761000 2.181549000 6 6.661192000 0.359579000 3.139120000 1 6.466892000 1.242419000 3.758554000 1 6.888299000 -0.545826000 3.904650000 1 7.638797000 0.516542000 2.630773000 6 4.047912000 -0.936883000 0.785767000 6 3.294951000 -1.873588000 0.129915000 6 2.316642000 -1.747447000 -0.806764000 1 3.577638000 -2.912613000 0.308529000 7 3.758556000 0.441119000 0.812773000 1 3.428641000 0.918303000 -0.003203000 6 4.780210000 1.140220000 1.613986000 8 4.934650000 2.291838000 1.556955000 6 5.125676000 -1.233396000 1.769928000 6 5.540836000 -2.563783000 2.056798000 1 4.902892000 -3.289031000 1.506437000 6 6.445924000 -2.919213000 2.982618000 1 6.744962000 -3.930604000 3.189050000 1 7.035316000 -2.146046000 3.483060000 7 1.801783000 -0.496277000 -1.394378000 1 2.214754000 0.434223000 -1.202875000 6 0.717293000 -0.747342000 -2.281604000 6 0.037740000 0.256743000 -3.007364000 6 -0.725802000 1.202231000 -2.148581000 1 -0.663480000 -0.303330000 -3.731062000 1 0.681375000 0.867043000 -3.654027000 6 0.559094000 -2.224738000 -2.198497000 6 -0.504162000 -2.835386000 -3.019467000 1 -1.067810000 -2.053573000 -3.588996000 1 0.002049000 -3.520292000 -3.768828000 6 -1.402759000 -3.734849000 -2.226508000 1 -1.978918000 -4.439875000 -2.850105000 1 -0.844493000 -4.305746000 -1.484470000 6 -2.464147000 -2.958006000 -1.496687000 8 -3.175776000 -3.677196000 -0.576004000 8 -2.842190000 -1.837148000 -1.610119000 1 -3.808406000 -3.217397000 -0.018464000 6 1.456306000 -2.779413000 -1.375443000 6 1.687042000 -4.154142000 -1.065089000 1 2.378595000 -4.343059000 -0.331471000 1 0.755464000 -4.689848000 -0.727221000 1 2.009627000 -4.768666000 -1.944147000 7 -1.814796000 0.805389000 -1.357557000 1 -2.142690000 -0.139297000 -1.301360000 6 -2.305509000 1.877240000 -0.646231000 6 -3.351160000 1.956419000 0.289005000 6 -4.081287000 0.956341000 0.795602000 1 -3.625591000 3.024063000 0.600030000 6 -4.877364000 -1.222839000 1.269890000 8 -4.922637000 -2.420652000 1.135796000 7 -3.773488000 -0.509640000 0.681768000 1 -3.489023000 -0.763666000 -0.209686000 6 -5.190784000 1.052451000 1.814041000 6 -5.700248000 2.356317000 2.258889000 1 -5.031883000 3.168985000 2.095851000 1 -6.723747000 2.596154000 1.811154000 1 -5.814304000 2.205454000 3.391743000 6 -5.646636000 -0.185232000 2.001982000 6 -6.773004000 -0.639819000 2.943475000 1 -6.973103000 -1.660928000 2.888529000 6 -6.557346000 -0.145105000 4.391184000 1 -6.332615000 0.907080000 4.456113000 1 -5.694976000 -0.711740000 4.792153000 6 -1.449930000 3.042143000 -0.986211000 6 -1.712573000 4.433348000 -0.485182000 1 -1.944481000 5.095727000 -1.290620000 1 -2.503296000 4.475835000 0.279901000 1 -0.794530000 4.803496000 -0.095592000 6 -0.529898000 2.519701000 -1.928989000 6 0.512548000 3.319211000 -2.547174000 1 1.161396000 2.683368000 -3.245563000 1 0.077452000 4.073006000 -3.299361000 6 1.487215000 4.140075000 -1.647429000 1 2.007185000 4.872750000 -2.145389000 1 0.864772000 4.566903000 -0.809472000 6 2.484513000 3.216158000 -0.898244000 8 2.876230000 2.121957000 -1.190457000 8 3.163146000 3.874506000 0.045168000 1 3.762710000 3.240202000 0.566725000 6 5.529832000 0.006619000 2.274695000 6 6.581324000 0.407378000 3.240304000 1 6.334340000 1.280503000 3.852989000 1 6.832156000 -0.463144000 3.997377000 1 7.549581000 0.606662000 2.738901000 6 4.037983000 -0.970212000 0.851982000 6 3.327640000 -1.919253000 0.176560000 6 2.339600000 -1.795468000 -0.785674000 1 3.640665000 -2.956323000 0.349317000 7 3.701441000 0.404844000 0.897176000 1 3.359517000 0.881021000 0.084444000 6 4.695235000 1.114762000 1.703076000 8 4.804939000 2.293645000 1.682329000 6 5.128030000 -1.227095000 1.831708000 6 5.590041000 -2.556722000 2.091393000 1 4.986286000 -3.297086000 1.525978000 6 6.511203000 -2.912506000 2.994447000 1 6.828927000 -3.926668000 3.170768000 1 7.087387000 -2.148180000 3.520929000 7 1.819678000 -0.565418000 -1.349626000 1 2.210369000 0.360152000 -1.140576000 6 0.766268000 -0.811667000 -2.246082000 6 0.066215000 0.201530000 -2.987748000 6 -0.715764000 1.152814000 -2.149343000 1 -0.621330000 -0.360355000 -3.710275000 1 0.715820000 0.818663000 -3.630311000 6 0.610674000 -2.261598000 -2.210615000 6 -0.432965000 -2.871931000 -3.061898000 1 -1.013129000 -2.084631000 -3.602577000 1 0.093027000 -3.498500000 -3.838848000 6 -1.313401000 -3.836673000 -2.308948000 1 -1.854832000 -4.533259000 -2.974290000 1 -0.729296000 -4.431994000 -1.595721000 6 -2.401720000 -3.144565000 -1.528373000 8 -3.065490000 -3.956610000 -0.660539000 8 -2.817291000 -2.015586000 -1.569682000 1 -3.712640000 -3.550806000 -0.077203000 6 1.527663000 -2.831214000 -1.377972000 6 1.777671000 -4.225737000 -1.099708000 1 2.480499000 -4.413885000 -0.344332000 1 0.845525000 -4.773107000 -0.794095000 1 2.121850000 -4.798247000 -1.994661000 7 -1.782474000 0.748030000 -1.336594000 1 -2.085068000 -0.203357000 -1.247501000 6 -2.300267000 1.839378000 -0.659439000 6 -3.353565000 1.927073000 0.283021000 6 -4.081123000 0.939783000 0.825206000 1 -3.636015000 2.991997000 0.561017000 6 -4.878805000 -1.217009000 1.365085000 8 -4.933666000 -2.424731000 1.278505000 7 -3.782850000 -0.514311000 0.739087000 1 -3.496711000 -0.800289000 -0.154277000 6 -5.188955000 1.071231000 1.821608000 6 -5.701731000 2.385689000 2.228126000 1 -5.030177000 3.198981000 2.028524000 1 -6.713286000 2.606252000 1.776777000 1 -5.825377000 2.290484000 3.355171000 6 -5.651228000 -0.166558000 2.071491000 6 -6.749414000 -0.581511000 3.013091000 1 -6.980521000 -1.612477000 2.986351000 6 -6.615701000 -0.026860000 4.377918000 1 -6.433968000 1.039723000 4.413695000 1 -5.844688000 -0.586262000 4.931687000 6 -1.496708000 2.993882000 -1.030334000 6 -1.797322000 4.374336000 -0.560762000 1 -2.070509000 5.011426000 -1.386350000 1 -2.586741000 4.395512000 0.206108000 1 -0.882942000 4.787642000 -0.170857000 6 -0.567920000 2.513979000 -1.977975000 6 0.421978000 3.351870000 -2.652893000 1 1.084525000 2.723573000 -3.333286000 1 -0.080454000 4.042853000 -3.408399000 6 1.337807000 4.268607000 -1.804204000 1 1.803803000 5.024656000 -2.360673000 1 0.695749000 4.704801000 -0.989298000 6 2.429504000 3.473158000 -1.063576000 8 2.904640000 2.395485000 -1.336819000 8 3.056538000 4.205931000 -0.135315000 1 3.722343000 3.657109000 0.375738000 6 -6.330575000 -0.896074000 -1.673171000 6 -7.511192000 -1.136092000 -2.514161000 1 -7.404117000 -0.776528000 -3.542002000 1 -7.761446000 -2.238831000 -2.575993000 1 -8.412118000 -0.671133000 -2.084170000 6 -4.615613000 -0.931743000 -0.150291000 6 -3.788947000 -1.360680000 0.835642000 6 -2.658698000 -0.761716000 1.446838000 1 -4.069516000 -2.323252000 1.301433000 7 -4.374889000 0.202364000 -1.012902000 1 -3.973073000 1.048064000 -0.655685000 6 -5.511180000 0.334749000 -1.908042000 8 -5.705813000 1.315494000 -2.586416000 6 -5.801800000 -1.644942000 -0.678588000 6 -6.246395000 -2.889600000 -0.109351000 1 -5.581637000 -3.237836000 0.705097000 6 -7.261502000 -3.619423000 -0.566358000 1 -7.565073000 -4.563805000 -0.134560000 1 -7.905645000 -3.244884000 -1.366498000 7 -2.123998000 0.512059000 1.180922000 1 -2.533467000 1.162286000 0.534829000 6 -0.969069000 0.728025000 1.906295000 6 -0.139126000 1.929872000 1.840247000 6 0.663595000 1.933005000 0.599101000 1 0.576467000 1.877030000 2.711868000 1 -0.706265000 2.875179000 1.972532000 6 -0.745154000 -0.445252000 2.639625000 6 0.451709000 -0.540787000 3.501901000 1 0.988588000 0.434495000 3.526724000 1 0.112310000 -0.746974000 4.546088000 6 1.376851000 -1.646568000 3.031346000 1 2.084863000 -1.963573000 3.821363000 1 0.791352000 -2.539710000 2.729516000 6 2.187635000 -1.201700000 1.829328000 8 2.854110000 -2.201430000 1.212955000 8 2.343338000 -0.092931000 1.339698000 1 3.300889000 -1.940560000 0.408087000 6 -1.743982000 -1.372711000 2.341376000 6 -1.899295000 -2.747246000 2.822600000 1 -2.694699000 -3.293305000 2.330947000 1 -0.958260000 -3.331276000 2.688715000 1 -2.095553000 -2.786912000 3.913482000 7 1.622991000 0.956107000 0.363414000 1 1.832937000 0.208565000 0.998066000 6 2.183833000 1.142994000 -0.890487000 6 3.179665000 0.353061000 -1.542535000 6 3.681989000 -0.823973000 -1.129126000 1 3.578980000 0.801303000 -2.487837000 6 4.040339000 -2.775567000 0.133931000 8 3.900946000 -3.533081000 1.076510000 7 3.171735000 -1.623765000 -0.011093000 1 2.924505000 -1.103705000 0.803598000 6 4.697562000 -1.649768000 -1.811483000 6 5.394841000 -1.186755000 -3.017705000 1 4.896091000 -0.353970000 -3.509748000 1 6.444862000 -0.908689000 -2.806805000 1 5.416240000 -2.055203000 -3.721170000 6 4.916322000 -2.767566000 -1.066466000 6 5.784930000 -3.897735000 -1.331478000 1 5.888373000 -4.606600000 -0.520565000 6 5.782587000 -4.444098000 -2.572438000 1 5.849792000 -3.762151000 -3.419842000 1 5.120378000 -5.295686000 -2.739994000 6 1.569190000 2.298521000 -1.462104000 6 1.967282000 2.863461000 -2.763034000 1 2.370011000 3.871728000 -2.640034000 1 2.715043000 2.234332000 -3.268497000 1 1.072984000 2.952318000 -3.389663000 6 0.621492000 2.770771000 -0.516507000 6 -0.252810000 3.940209000 -0.679560000 1 -0.027234000 4.451927000 -1.655523000 1 -1.317453000 3.605273000 -0.802258000 6 -0.208268000 4.955911000 0.460673000 1 -1.059717000 5.622710000 0.449758000 1 -0.194271000 4.383349000 1.423439000 6 1.066571000 5.793927000 0.425775000 8 1.826162000 6.012034000 -0.504281000 8 1.303996000 6.470047000 1.562450000 1 2.148123000 6.943345000 1.520925000 From owner-chemistry@ccl.net Thu Apr 23 14:25:01 2015 From: "Igors Mihailovs igors.mihailovs0()gmail.com" To: CCL Subject: CCL:G: calculate redox potential Message-Id: <-51306-150423142153-8681-bdq0JDAV4heSV8GMhZU1Bw_._server.ccl.net> X-Original-From: Igors Mihailovs Content-Type: multipart/alternative; boundary=089e011774854b43980514685a14 Date: Thu, 23 Apr 2015 21:21:27 +0300 MIME-Version: 1.0 Sent to CCL by: Igors Mihailovs [igors.mihailovs0|,|gmail.com] --089e011774854b43980514685a14 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Asmaa, Redox potential is the equilibrium property of many-molecules system in solution, the potential of electrode at which oxidation and reduction rate is equal. On the other hand, what we usually calculate in ab initio methods is the property of a single molecule, maybe with solvation shells or using some continuum solvation model. For example, for ionization of a molecule IP(vertical) =3D E(cation) #,# R (neutral) =E2=80=93 E(neutral) #,# R(neutral); IP(adiabatic) =3D E(cation) #,# R (cation) =E2=80=93 E(neutral) #,# R(neutral); where E stands for energy and R =E2=80=93 for geometry. Assuming that the r= edox potential corresponds to zero thermodynamical barrier between the molecule and the electrode, it seems that adiabatic IP is more related to the redox potential than the vertical one, me trying to apply Marcus=E2=80=93Hush the= ory here. So, this is the quantity You need to compare Your excited state ionization (oxidation) potential with. In Gaussian, You should then simply run geometry optimizations for both neutral molecule and the cation, and then subtract their energies, as the formula above states. On how to perform these calculations, please refer to the Gaussian online manual at http://www.gaussian.com/g_tech/g_ur/g09help.htm and, in case You have some troubles, feel free to contact Gaussian vendor via help "at" gaussian.com, they are usually very helpful and open to any questions (really). With best wishes, Igors Mihailovs (engineer) Institute of Solid State Physics University of Latvia 2015-04-14 20:34 GMT+03:00 asmaa el-sayed asmaaphys88 . gmail.com < owner-chemistry#,#ccl.net>: > > Sent to CCL by: "asmaa el-sayed" [asmaaphys88~!~gmail.com] > Dear, all > Does anyone know how to calculate the redox potential for compound in th= e > ground state using gausssian? i need this redox potential to calculate th= e > oxidation potential of the compound on the excited state. > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --089e011774854b43980514685a14 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Asmaa,

Redox po= tential is the equilibrium property of many-molecules system in solution, t= he potential of electrode at which oxidation and reduction rate is equal. O= n the other hand, what we usually calculate in ab initio methods is the pro= perty of a single molecule, maybe with solvation shells or using some conti= nuum solvation model. For example, for ionization of a molecule

IP(v= ertical) =3D E(cation) #,# R (neutral) =E2=80=93 E(neutral) #,# R(neutral);
= IP(adiabatic) =3D E(cation) #,# R (cation) =E2=80=93 E(neutral) #,# R(neutral);=

where E stands for energy and R =E2=80=93 for geometry. Assuming th= at the redox potential corresponds to zero thermodynamical barrier between = the molecule and the electrode, it seems that adiabatic IP is more related = to the redox potential than the vertical one, me trying to apply Marcus=E2= =80=93Hush theory here. So, this is the quantity You need to compare Your e= xcited state ionization (oxidation) potential with.
In Gaussian, You should then simply run geometry optimizations for = both neutral molecule and the cation, and then subtract their energies, as = the formula above states. On how to perform these calculations, please refe= r to the Gaussian online manual at http://www.gaussian.com/g_tech/g_ur/g09help.htm and= , in case You have some troubles, feel free to contact Gaussian vendor via = help "at" gaussian.com, they = are usually very helpful and open to any questions (really).

With best wishes,
Igors Mihailovs (engineer)
=
Institute of Solid State Physics
University of Latvia


2015-04-14 20:34 GMT+03:00 asmaa el-sayed as= maaphys88 . gmail.com &l= t;owner-chemis= try#,#ccl.net>:

Sent to CCL by: "asmaa=C2=A0 el-sayed" [asmaaphys88~!~gmail.com]
Dear, all
=C2=A0Does anyone know how to calculate the redox potential for compound in= the
ground state using gausssian? i need this redox potential to calculate the<= br> oxidation potential of the compound on the excited state.



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--089e011774854b43980514685a14-- From owner-chemistry@ccl.net Thu Apr 23 16:15:01 2015 From: "zvitnik zvitnik^chem.bg.ac.rs" To: CCL Subject: CCL:G: Optimization in Z-matrix vs Cartesian coordinates Message-Id: <-51307-150423161239-15651-oL/7SbLb0LeeO3AiIAYYzg{=}server.ccl.net> X-Original-From: zvitnik Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8; format=flowed Date: Thu, 23 Apr 2015 22:12:23 +0200 MIME-Version: 1.0 Sent to CCL by: zvitnik [zvitnik_._chem.bg.ac.rs] Hi Grigoriy, The message " Error on Z-matrix line number 74: angle Alpha is outside the valid range of 0 to 180." apear on the end of your out file. This means that the your Z-matrix is ill defined. The angle 45-73-74 is almoust linear (178.8989617 deg.) You have a few of these potentialy ill defined angles (~175 deg.). So you need to redraw your Z-matrix (and if nessesary, to use some tricks :) ). Greeting, Zeljko On 2015-04-23 18:47, Grigoriy Zhurko reg_zhurko^^^chemcraftprog.com wrote: > Sent to CCL by: Grigoriy Zhurko [reg_zhurko(!)chemcraftprog.com] >>> I initially supposed that a geometry optimization, if it is >>> performed in >>> properly composed Z-matrix, takes less optimization steps than if >>> it runs in >>> Cartesian coordinates. Is that wrong? > >> For a molecular compound, if the alternative is x,y,z coordinates, >> that should be correct. A Z-matrix in principle allows for a more >> natural description of the degrees of freedom in terms of bonds, >> valence angles and torsions. As you write, this is only true for "a >> properly composed Z-matrix" because a Z-matrix description is not >> unique and Z-matrix descriptions in which e.g. rotatable torsions do >> not correspond to chemical torsions would get you into trouble even >> though the Z-matrices would all be mathematically equivalent. > > Please look at the input file below: this is an optimization of a > Bilirubin molecule in a Z-matrix, which, I suppose, is composed > properly (it has a dummy atom in the center of each > cycle). Nevertheless, the optimization breaks here. Only 3 > optimization steps are made by Gaussian (see the coordinates below), > at the 3rd step the molecule is distorted too much. Why is it so? > > Grigoriy Zhurko. > > > Input file: > > #P PM3 OPT(Z-Matrix) > > BR > > 0,1 > 6 > 6 1 R12 > 1 2 R23 1 A123 > 1 2 R24 3 A324 1 -D1324 > 1 2 R25 4 A425 1 -D1425 > -1 1 R16 2 A216 3 D3216 > 6 6 R67 1 A167 2 -D2167 > 6 7 R78 6 A678 1 D1678 > 6 8 R89 7 A789 6 D6789 > 1 8 R8_10 7 A78_10 6 -D678_10 > 7 6 R6_11 7 A76_11 8 -D876_11 > 1 11 R11_12 6 A6_11_12 7 -D76_11_12 > 6 6 R6_13 11 A11_6_13 12 D12_11_6_13 > 8 13 R13_14 6 A6_13_14 7 -D76_13_14 > 6 6 R6_15 1 A16_15 2 -D216_15 > 6 15 R15_16 6 A6_15_16 7 -D76_15_16 > 1 16 R16_17 15 A15_16_17 6 D6_15_16_17 > 6 16 R16_18 15 A15_16_18 6 -D6_15_16_18 > 1 18 R18_19 16 A16_18_19 15 D15_16_18_19 > 1 18 R18_20 16 A16_18_20 15 -D15_16_18_20 > -1 9 R9_21 8 A89_21 7 -D789_21 > 7 21 R21_22 9 A9_21_22 8 D89_21_22 > 1 22 R22_23 21 A21_22_23 9 D9_21_22_23 > 6 21 R21_24 22 A22_21_24 23 -D23_22_21_24 > 6 24 R24_25 21 A21_24_25 9 D9_21_24_25 > 6 25 R25_26 24 A24_25_26 21 -D21_24_25_26 > 1 25 R25_27 24 A24_25_27 21 D21_24_25_27 > 1 25 R25_28 24 A24_25_28 21 D21_24_25_28 > 6 21 R21_29 24 A24_21_29 25 -D25_24_21_29 > 6 29 R29_30 21 A21_29_30 9 -D9_21_29_30 > 1 30 R30_31 29 A29_30_31 21 -D21_29_30_31 > 1 30 R30_32 29 A29_30_32 21 D21_29_30_32 > 6 30 R30_33 29 A29_30_33 21 -D21_29_30_33 > 1 33 R33_34 30 A30_33_34 29 -D29_30_33_34 > 1 33 R33_35 30 A30_33_35 29 -D29_30_33_35 > 6 33 R33_36 30 A30_33_36 29 D29_30_33_36 > 8 36 R36_37 33 A33_36_37 30 -D30_33_36_37 > 8 36 R36_38 33 A33_36_38 30 D30_33_36_38 > 1 37 R37_39 36 A36_37_39 33 D33_36_37_39 > 6 21 R21_40 29 A29_21_40 30 -D30_29_21_40 > 6 40 R40_41 21 A21_40_41 9 -D9_21_40_41 > 1 41 R41_42 40 A40_41_42 21 D21_40_41_42 > 1 41 R41_43 40 A40_41_43 21 D21_40_41_43 > 1 41 R41_44 40 A40_41_44 21 -D21_40_41_44 > -1 26 R26_45 25 A25_26_45 24 -D24_25_26_45 > 7 45 R45_46 26 A26_45_46 25 -D25_26_45_46 > 1 46 R46_47 45 A45_46_47 26 D26_45_46_47 > 6 45 R45_48 46 A46_45_48 47 -D47_46_45_48 > 6 48 R48_49 45 A45_48_49 46 D46_45_48_49 > 6 49 R49_50 48 A48_49_50 45 -D45_48_49_50 > 1 49 R49_51 48 A48_49_51 45 D45_48_49_51 > -1 50 R50_52 49 A49_50_52 48 D48_49_50_52 > 6 52 R52_53 50 A50_52_53 49 -D49_50_52_53 > 8 53 R53_54 52 A52_53_54 50 D50_52_53_54 > 7 52 R52_55 53 A53_52_55 54 -D54_53_52_55 > 1 55 R55_56 52 A52_55_56 53 D53_52_55_56 > 6 52 R52_57 50 A50_52_57 49 D49_50_52_57 > 6 57 R57_58 52 A52_57_58 53 -D53_52_57_58 > 1 58 R58_59 57 A57_58_59 52 -D52_57_58_59 > 1 58 R58_60 57 A57_58_60 52 D52_57_58_60 > 1 58 R58_61 57 A57_58_61 52 -D52_57_58_61 > 6 52 R52_62 57 A57_52_62 58 -D58_57_52_62 > 6 62 R62_63 52 A52_62_63 53 D53_52_62_63 > 1 63 R63_64 62 A62_63_64 52 -D52_62_63_64 > 6 63 R63_65 62 A62_63_65 52 D52_62_63_65 > 1 65 R65_66 63 A63_65_66 62 D62_63_65_66 > 1 65 R65_67 63 A63_65_67 62 -D62_63_65_67 > 6 45 R45_68 48 A48_45_68 49 -D49_48_45_68 > 6 68 R68_69 45 A45_68_69 46 -D46_45_68_69 > 1 69 R69_70 68 A68_69_70 45 -D45_68_69_70 > 1 69 R69_71 68 A68_69_71 45 D45_68_69_71 > 1 69 R69_72 68 A68_69_72 45 D45_68_69_72 > 6 45 R45_73 26 A26_45_73 25 D25_26_45_73 > 6 73 R73_74 45 A45_73_74 46 -D46_45_73_74 > 1 74 R74_75 73 A73_74_75 45 D45_73_74_75 > 1 74 R74_76 73 A73_74_76 45 -D45_73_74_76 > 6 74 R74_77 73 A73_74_77 45 D45_73_74_77 > 1 77 R77_78 74 A74_77_78 73 -D73_74_77_78 > 1 77 R77_79 74 A74_77_79 73 -D73_74_77_79 > 6 77 R77_80 74 A74_77_80 73 D73_74_77_80 > 8 80 R80_81 77 A77_80_81 74 D74_77_80_81 > 8 80 R80_82 77 A77_80_82 74 -D74_77_80_82 > 1 82 R82_83 80 A80_82_83 77 D77_80_82_83 > Variables: > R12 = 1.49074168 > R23 = 1.09583641 > A123 = 115.50652205 > R24 = 1.20721663 > A324 = 106.20805824 > D1324 = 123.74455635 > R25 = 1.11299847 > A425 = 103.30645163 > D1425 = 120.63224196 > R16 = 1.19165254 > A216 = 171.11821672 > D3216 = 21.60542074 > R67 = 1.20856353 > A167 = 142.31117361 > D2167 = 174.26430136 > R78 = 1.36912686 > A678 = 175.84440000 > D1678 = 92.80716005 > R89 = 1.36028218 > A789 = 131.44791879 > D6789 = 99.27838027 > R8_10 = 1.09150715 > A78_10 = 115.49585554 > D678_10 = 87.27272548 > R6_11 = 1.22750625 > A76_11 = 70.63036318 > D876_11 = 88.11528203 > R11_12 = 1.00118196 > A6_11_12 = 150.51138291 > D76_11_12 = 91.07648396 > R6_13 = 1.27758540 > A11_6_13 = 72.09012696 > D12_11_6_13 = 83.27797790 > R13_14 = 1.16332638 > A6_13_14 = 168.83939784 > D76_13_14 = 56.51613546 > R6_15 = 1.25507652 > A16_15 = 68.23310777 > D216_15 = 166.83843121 > R15_16 = 1.42287800 > A6_15_16 = 173.41354876 > D76_15_16 = 4.75510409 > R16_17 = 1.11168990 > A15_16_17 = 110.04327315 > D6_15_16_17 = 0.35668678 > R16_18 = 1.34263079 > A15_16_18 = 125.67816709 > D6_15_16_18 = 171.49615466 > R18_19 = 1.07468584 > A16_18_19 = 124.69209251 > D15_16_18_19 = 179.73197670 > R18_20 = 1.09344060 > A16_18_20 = 119.45711693 > D15_16_18_20 = 9.09481734 > R9_21 = 1.25102736 > A89_21 = 176.31731868 > D789_21 = 68.55334338 > R21_22 = 1.20391384 > A9_21_22 = 73.83390041 > D89_21_22 = 71.95545675 > R22_23 = 1.03588064 > A21_22_23 = 177.46851890 > D9_21_22_23 = 32.48798040 > R21_24 = 1.26529492 > A22_21_24 = 70.35873546 > D23_22_21_24 = 146.80453639 > R24_25 = 1.41304867 > A21_24_25 = 176.91628087 > D9_21_24_25 = 5.82491934 > R25_26 = 1.48810355 > A24_25_26 = 113.69245409 > D21_24_25_26 = 72.88190965 > R25_27 = 1.15287902 > A24_25_27 = 105.64732943 > D21_24_25_27 = 165.12196753 > R25_28 = 1.09768171 > A24_25_28 = 114.56129974 > D21_24_25_28 = 50.20017723 > R21_29 = 1.18075467 > A24_21_29 = 74.85766783 > D25_24_21_29 = 173.66157309 > R29_30 = 1.47560023 > A21_29_30 = 172.28686940 > D9_21_29_30 = 174.94193497 > R30_31 = 1.11950610 > A29_30_31 = 110.90537558 > D21_29_30_31 = 5.43751972 > R30_32 = 1.13441073 > A29_30_32 = 107.20755776 > D21_29_30_32 = 112.33542480 > R30_33 = 1.49843059 > A29_30_33 = 112.71200863 > D21_29_30_33 = 132.90965016 > R33_34 = 1.10358238 > A30_33_34 = 113.42463342 > D29_30_33_34 = 161.23850056 > R33_35 = 1.09004803 > A30_33_35 = 111.56114125 > D29_30_33_35 = 38.33711295 > R33_36 = 1.50421682 > A30_33_36 = 111.70931890 > D29_30_33_36 = 82.08315633 > R36_37 = 1.36795734 > A33_36_37 = 114.96704113 > D30_33_36_37 = 169.29241832 > R36_38 = 1.18832066 > A33_36_38 = 131.70438160 > D30_33_36_38 = 14.34291401 > R37_39 = 0.96046171 > A36_37_39 = 118.79356092 > D33_36_37_39 = 174.15864209 > R21_40 = 1.20678442 > A29_21_40 = 68.15446792 > D30_29_21_40 = 175.09881526 > R40_41 = 1.42808912 > A21_40_41 = 174.60499186 > D9_21_40_41 = 24.40561405 > R41_42 = 1.02573415 > A40_41_42 = 116.20966903 > D21_40_41_42 = 31.84488807 > R41_43 = 1.12648714 > A40_41_43 = 112.91421437 > D21_40_41_43 = 152.98972862 > R41_44 = 1.12001955 > A40_41_44 = 113.83723837 > D21_40_41_44 = 90.95875643 > R26_45 = 1.19216477 > A25_26_45 = 175.71886858 > D24_25_26_45 = 43.09171995 > R45_46 = 1.17483229 > A26_45_46 = 72.71339861 > D25_26_45_46 = 22.09691545 > R46_47 = 1.00155091 > A45_46_47 = 176.58325313 > D26_45_46_47 = 49.67311082 > R45_48 = 1.21370292 > A46_45_48 = 70.37828396 > D47_46_45_48 = 130.81418712 > R48_49 = 1.40510559 > A45_48_49 = 175.39727335 > D46_45_48_49 = 158.27426698 > R49_50 = 1.33786470 > A48_49_50 = 128.02765336 > D45_48_49_50 = 151.58545146 > R49_51 = 1.14538755 > A48_49_51 = 114.30345833 > D45_48_49_51 = 31.67560699 > R50_52 = 1.24404089 > A49_50_52 = 176.97072681 > D48_49_50_52 = 86.41607650 > R52_53 = 1.25250294 > A50_52_53 = 143.07032992 > D49_50_52_53 = 91.29792852 > R53_54 = 1.20614544 > A52_53_54 = 173.07716391 > D50_52_53_54 = 7.62203347 > R52_55 = 1.24941967 > A53_52_55 = 70.26716158 > D54_53_52_55 = 8.27078710 > R55_56 = 0.96960805 > A52_55_56 = 142.72660317 > D53_52_55_56 = 91.60578511 > R52_57 = 1.24436129 > A50_52_57 = 74.66807387 > D49_50_52_57 = 95.02631546 > R57_58 = 1.46884644 > A52_57_58 = 173.08825676 > D53_52_57_58 = 148.22402878 > R58_59 = 1.06476403 > A57_58_59 = 114.41972114 > D52_57_58_59 = 44.38333488 > R58_60 = 1.14260169 > A57_58_60 = 112.23114460 > D52_57_58_60 = 81.87484990 > R58_61 = 1.14853237 > A57_58_61 = 102.50739836 > D52_57_58_61 = 161.35332878 > R52_62 = 1.17751225 > A57_52_62 = 66.68208649 > D58_57_52_62 = 148.56491503 > R62_63 = 1.53680294 > A52_62_63 = 172.01760164 > D53_52_62_63 = 30.49956036 > R63_64 = 1.04197997 > A62_63_64 = 113.47318664 > D52_62_63_64 = 35.34627087 > R63_65 = 1.54502805 > A62_63_65 = 112.14946132 > D52_62_63_65 = 94.13546136 > R65_66 = 1.07787433 > A63_65_66 = 113.46019338 > D62_63_65_66 = 49.23707424 > R65_67 = 1.10703811 > A63_65_67 = 106.51257452 > D62_63_65_67 = 69.92524425 > R45_68 = 1.23236438 > A48_45_68 = 74.74301980 > D49_48_45_68 = 20.80165301 > R68_69 = 1.50181981 > A45_68_69 = 173.84849406 > D46_45_68_69 = 44.58708507 > R69_70 = 1.06829660 > A68_69_70 = 111.14943607 > D45_68_69_70 = 75.38788158 > R69_71 = 1.10109037 > A68_69_71 = 113.15013367 > D45_68_69_71 = 49.12698385 > R69_72 = 1.06376354 > A68_69_72 = 107.07286496 > D45_68_69_72 = 171.24198369 > R45_73 = 1.16652320 > A26_45_73 = 69.81529908 > D25_26_45_73 = 158.08403401 > R73_74 = 1.45191687 > A45_73_74 = 178.89896169 > D46_45_73_74 = 145.24549721 > R74_75 = 1.14588273 > A73_74_75 = 111.13040289 > D45_73_74_75 = 144.02010384 > R74_76 = 1.15034808 > A73_74_76 = 111.57225892 > D45_73_74_76 = 104.91333646 > R74_77 = 1.55991491 > A73_74_77 = 119.52453651 > D45_73_74_77 = 18.86042722 > R77_78 = 1.02720281 > A74_77_78 = 114.33129227 > D73_74_77_78 = 163.33984467 > R77_79 = 1.12773639 > A74_77_79 = 106.43236812 > D73_74_77_79 = 39.53909696 > R77_80 = 1.55225774 > A74_77_80 = 111.50651833 > D73_74_77_80 = 71.81704605 > R80_81 = 1.19837660 > A77_80_81 = 129.47852621 > D74_77_80_81 = 25.16348670 > R80_82 = 1.33566127 > A77_80_82 = 111.96013283 > D74_77_80_82 = 169.04414238 > R82_83 = 1.01677936 > A80_82_83 = 110.75817754 > D77_80_82_83 = 176.06583355 > > > Optimization steps: > > 6 5.577978000 -0.003761000 2.181549000 > 6 6.661192000 0.359579000 3.139120000 > 1 6.466892000 1.242419000 3.758554000 > 1 6.888299000 -0.545826000 3.904650000 > 1 7.638797000 0.516542000 2.630773000 > 6 4.047912000 -0.936883000 0.785767000 > 6 3.294951000 -1.873588000 0.129915000 > 6 2.316642000 -1.747447000 -0.806764000 > 1 3.577638000 -2.912613000 0.308529000 > 7 3.758556000 0.441119000 0.812773000 > 1 3.428641000 0.918303000 -0.003203000 > 6 4.780210000 1.140220000 1.613986000 > 8 4.934650000 2.291838000 1.556955000 > 6 5.125676000 -1.233396000 1.769928000 > 6 5.540836000 -2.563783000 2.056798000 > 1 4.902892000 -3.289031000 1.506437000 > 6 6.445924000 -2.919213000 2.982618000 > 1 6.744962000 -3.930604000 3.189050000 > 1 7.035316000 -2.146046000 3.483060000 > 7 1.801783000 -0.496277000 -1.394378000 > 1 2.214754000 0.434223000 -1.202875000 > 6 0.717293000 -0.747342000 -2.281604000 > 6 0.037740000 0.256743000 -3.007364000 > 6 -0.725802000 1.202231000 -2.148581000 > 1 -0.663480000 -0.303330000 -3.731062000 > 1 0.681375000 0.867043000 -3.654027000 > 6 0.559094000 -2.224738000 -2.198497000 > 6 -0.504162000 -2.835386000 -3.019467000 > 1 -1.067810000 -2.053573000 -3.588996000 > 1 0.002049000 -3.520292000 -3.768828000 > 6 -1.402759000 -3.734849000 -2.226508000 > 1 -1.978918000 -4.439875000 -2.850105000 > 1 -0.844493000 -4.305746000 -1.484470000 > 6 -2.464147000 -2.958006000 -1.496687000 > 8 -3.175776000 -3.677196000 -0.576004000 > 8 -2.842190000 -1.837148000 -1.610119000 > 1 -3.808406000 -3.217397000 -0.018464000 > 6 1.456306000 -2.779413000 -1.375443000 > 6 1.687042000 -4.154142000 -1.065089000 > 1 2.378595000 -4.343059000 -0.331471000 > 1 0.755464000 -4.689848000 -0.727221000 > 1 2.009627000 -4.768666000 -1.944147000 > 7 -1.814796000 0.805389000 -1.357557000 > 1 -2.142690000 -0.139297000 -1.301360000 > 6 -2.305509000 1.877240000 -0.646231000 > 6 -3.351160000 1.956419000 0.289005000 > 6 -4.081287000 0.956341000 0.795602000 > 1 -3.625591000 3.024063000 0.600030000 > 6 -4.877364000 -1.222839000 1.269890000 > 8 -4.922637000 -2.420652000 1.135796000 > 7 -3.773488000 -0.509640000 0.681768000 > 1 -3.489023000 -0.763666000 -0.209686000 > 6 -5.190784000 1.052451000 1.814041000 > 6 -5.700248000 2.356317000 2.258889000 > 1 -5.031883000 3.168985000 2.095851000 > 1 -6.723747000 2.596154000 1.811154000 > 1 -5.814304000 2.205454000 3.391743000 > 6 -5.646636000 -0.185232000 2.001982000 > 6 -6.773004000 -0.639819000 2.943475000 > 1 -6.973103000 -1.660928000 2.888529000 > 6 -6.557346000 -0.145105000 4.391184000 > 1 -6.332615000 0.907080000 4.456113000 > 1 -5.694976000 -0.711740000 4.792153000 > 6 -1.449930000 3.042143000 -0.986211000 > 6 -1.712573000 4.433348000 -0.485182000 > 1 -1.944481000 5.095727000 -1.290620000 > 1 -2.503296000 4.475835000 0.279901000 > 1 -0.794530000 4.803496000 -0.095592000 > 6 -0.529898000 2.519701000 -1.928989000 > 6 0.512548000 3.319211000 -2.547174000 > 1 1.161396000 2.683368000 -3.245563000 > 1 0.077452000 4.073006000 -3.299361000 > 6 1.487215000 4.140075000 -1.647429000 > 1 2.007185000 4.872750000 -2.145389000 > 1 0.864772000 4.566903000 -0.809472000 > 6 2.484513000 3.216158000 -0.898244000 > 8 2.876230000 2.121957000 -1.190457000 > 8 3.163146000 3.874506000 0.045168000 > 1 3.762710000 3.240202000 0.566725000 > > > 6 5.529832000 0.006619000 2.274695000 > 6 6.581324000 0.407378000 3.240304000 > 1 6.334340000 1.280503000 3.852989000 > 1 6.832156000 -0.463144000 3.997377000 > 1 7.549581000 0.606662000 2.738901000 > 6 4.037983000 -0.970212000 0.851982000 > 6 3.327640000 -1.919253000 0.176560000 > 6 2.339600000 -1.795468000 -0.785674000 > 1 3.640665000 -2.956323000 0.349317000 > 7 3.701441000 0.404844000 0.897176000 > 1 3.359517000 0.881021000 0.084444000 > 6 4.695235000 1.114762000 1.703076000 > 8 4.804939000 2.293645000 1.682329000 > 6 5.128030000 -1.227095000 1.831708000 > 6 5.590041000 -2.556722000 2.091393000 > 1 4.986286000 -3.297086000 1.525978000 > 6 6.511203000 -2.912506000 2.994447000 > 1 6.828927000 -3.926668000 3.170768000 > 1 7.087387000 -2.148180000 3.520929000 > 7 1.819678000 -0.565418000 -1.349626000 > 1 2.210369000 0.360152000 -1.140576000 > 6 0.766268000 -0.811667000 -2.246082000 > 6 0.066215000 0.201530000 -2.987748000 > 6 -0.715764000 1.152814000 -2.149343000 > 1 -0.621330000 -0.360355000 -3.710275000 > 1 0.715820000 0.818663000 -3.630311000 > 6 0.610674000 -2.261598000 -2.210615000 > 6 -0.432965000 -2.871931000 -3.061898000 > 1 -1.013129000 -2.084631000 -3.602577000 > 1 0.093027000 -3.498500000 -3.838848000 > 6 -1.313401000 -3.836673000 -2.308948000 > 1 -1.854832000 -4.533259000 -2.974290000 > 1 -0.729296000 -4.431994000 -1.595721000 > 6 -2.401720000 -3.144565000 -1.528373000 > 8 -3.065490000 -3.956610000 -0.660539000 > 8 -2.817291000 -2.015586000 -1.569682000 > 1 -3.712640000 -3.550806000 -0.077203000 > 6 1.527663000 -2.831214000 -1.377972000 > 6 1.777671000 -4.225737000 -1.099708000 > 1 2.480499000 -4.413885000 -0.344332000 > 1 0.845525000 -4.773107000 -0.794095000 > 1 2.121850000 -4.798247000 -1.994661000 > 7 -1.782474000 0.748030000 -1.336594000 > 1 -2.085068000 -0.203357000 -1.247501000 > 6 -2.300267000 1.839378000 -0.659439000 > 6 -3.353565000 1.927073000 0.283021000 > 6 -4.081123000 0.939783000 0.825206000 > 1 -3.636015000 2.991997000 0.561017000 > 6 -4.878805000 -1.217009000 1.365085000 > 8 -4.933666000 -2.424731000 1.278505000 > 7 -3.782850000 -0.514311000 0.739087000 > 1 -3.496711000 -0.800289000 -0.154277000 > 6 -5.188955000 1.071231000 1.821608000 > 6 -5.701731000 2.385689000 2.228126000 > 1 -5.030177000 3.198981000 2.028524000 > 1 -6.713286000 2.606252000 1.776777000 > 1 -5.825377000 2.290484000 3.355171000 > 6 -5.651228000 -0.166558000 2.071491000 > 6 -6.749414000 -0.581511000 3.013091000 > 1 -6.980521000 -1.612477000 2.986351000 > 6 -6.615701000 -0.026860000 4.377918000 > 1 -6.433968000 1.039723000 4.413695000 > 1 -5.844688000 -0.586262000 4.931687000 > 6 -1.496708000 2.993882000 -1.030334000 > 6 -1.797322000 4.374336000 -0.560762000 > 1 -2.070509000 5.011426000 -1.386350000 > 1 -2.586741000 4.395512000 0.206108000 > 1 -0.882942000 4.787642000 -0.170857000 > 6 -0.567920000 2.513979000 -1.977975000 > 6 0.421978000 3.351870000 -2.652893000 > 1 1.084525000 2.723573000 -3.333286000 > 1 -0.080454000 4.042853000 -3.408399000 > 6 1.337807000 4.268607000 -1.804204000 > 1 1.803803000 5.024656000 -2.360673000 > 1 0.695749000 4.704801000 -0.989298000 > 6 2.429504000 3.473158000 -1.063576000 > 8 2.904640000 2.395485000 -1.336819000 > 8 3.056538000 4.205931000 -0.135315000 > 1 3.722343000 3.657109000 0.375738000 > > > 6 -6.330575000 -0.896074000 -1.673171000 > 6 -7.511192000 -1.136092000 -2.514161000 > 1 -7.404117000 -0.776528000 -3.542002000 > 1 -7.761446000 -2.238831000 -2.575993000 > 1 -8.412118000 -0.671133000 -2.084170000 > 6 -4.615613000 -0.931743000 -0.150291000 > 6 -3.788947000 -1.360680000 0.835642000 > 6 -2.658698000 -0.761716000 1.446838000 > 1 -4.069516000 -2.323252000 1.301433000 > 7 -4.374889000 0.202364000 -1.012902000 > 1 -3.973073000 1.048064000 -0.655685000 > 6 -5.511180000 0.334749000 -1.908042000 > 8 -5.705813000 1.315494000 -2.586416000 > 6 -5.801800000 -1.644942000 -0.678588000 > 6 -6.246395000 -2.889600000 -0.109351000 > 1 -5.581637000 -3.237836000 0.705097000 > 6 -7.261502000 -3.619423000 -0.566358000 > 1 -7.565073000 -4.563805000 -0.134560000 > 1 -7.905645000 -3.244884000 -1.366498000 > 7 -2.123998000 0.512059000 1.180922000 > 1 -2.533467000 1.162286000 0.534829000 > 6 -0.969069000 0.728025000 1.906295000 > 6 -0.139126000 1.929872000 1.840247000 > 6 0.663595000 1.933005000 0.599101000 > 1 0.576467000 1.877030000 2.711868000 > 1 -0.706265000 2.875179000 1.972532000 > 6 -0.745154000 -0.445252000 2.639625000 > 6 0.451709000 -0.540787000 3.501901000 > 1 0.988588000 0.434495000 3.526724000 > 1 0.112310000 -0.746974000 4.546088000 > 6 1.376851000 -1.646568000 3.031346000 > 1 2.084863000 -1.963573000 3.821363000 > 1 0.791352000 -2.539710000 2.729516000 > 6 2.187635000 -1.201700000 1.829328000 > 8 2.854110000 -2.201430000 1.212955000 > 8 2.343338000 -0.092931000 1.339698000 > 1 3.300889000 -1.940560000 0.408087000 > 6 -1.743982000 -1.372711000 2.341376000 > 6 -1.899295000 -2.747246000 2.822600000 > 1 -2.694699000 -3.293305000 2.330947000 > 1 -0.958260000 -3.331276000 2.688715000 > 1 -2.095553000 -2.786912000 3.913482000 > 7 1.622991000 0.956107000 0.363414000 > 1 1.832937000 0.208565000 0.998066000 > 6 2.183833000 1.142994000 -0.890487000 > 6 3.179665000 0.353061000 -1.542535000 > 6 3.681989000 -0.823973000 -1.129126000 > 1 3.578980000 0.801303000 -2.487837000 > 6 4.040339000 -2.775567000 0.133931000 > 8 3.900946000 -3.533081000 1.076510000 > 7 3.171735000 -1.623765000 -0.011093000 > 1 2.924505000 -1.103705000 0.803598000 > 6 4.697562000 -1.649768000 -1.811483000 > 6 5.394841000 -1.186755000 -3.017705000 > 1 4.896091000 -0.353970000 -3.509748000 > 1 6.444862000 -0.908689000 -2.806805000 > 1 5.416240000 -2.055203000 -3.721170000 > 6 4.916322000 -2.767566000 -1.066466000 > 6 5.784930000 -3.897735000 -1.331478000 > 1 5.888373000 -4.606600000 -0.520565000 > 6 5.782587000 -4.444098000 -2.572438000 > 1 5.849792000 -3.762151000 -3.419842000 > 1 5.120378000 -5.295686000 -2.739994000 > 6 1.569190000 2.298521000 -1.462104000 > 6 1.967282000 2.863461000 -2.763034000 > 1 2.370011000 3.871728000 -2.640034000 > 1 2.715043000 2.234332000 -3.268497000 > 1 1.072984000 2.952318000 -3.389663000 > 6 0.621492000 2.770771000 -0.516507000 > 6 -0.252810000 3.940209000 -0.679560000 > 1 -0.027234000 4.451927000 -1.655523000 > 1 -1.317453000 3.605273000 -0.802258000 > 6 -0.208268000 4.955911000 0.460673000 > 1 -1.059717000 5.622710000 0.449758000 > 1 -0.194271000 4.383349000 1.423439000 > 6 1.066571000 5.793927000 0.425775000 > 8 1.826162000 6.012034000 -0.504281000 > 8 1.303996000 6.470047000 1.562450000 > 1 2.148123000 6.943345000 1.520925000 > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ From owner-chemistry@ccl.net Thu Apr 23 16:56:00 2015 From: "Steve Williams willsd.:.appstate.edu" To: CCL Subject: CCL: Optimization in Z-matrix vs Cartesian coordinates Message-Id: <-51308-150423164522-10468-tq9E8RjQFuDz1GWFzuj/qA**server.ccl.net> X-Original-From: Steve Williams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Thu, 23 Apr 2015 16:43:46 -0400 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd(0)appstate.edu] It looks to me like atoms 59 and 61 (C atoms) are each missing a single H atom bonded to them. I tried to run this as is and it halted after 1 single opt cycle where it did something crazy with of the internally H bonded carboxylic acid groups. I then added the two missing H atoms, and it is still running after completing at least 200 or so opt steps. Steve Williams On 04/23/2015 12:47 PM, Grigoriy Zhurko reg_zhurko^^^chemcraftprog.com wrote: > #P PM3 OPT(Z-Matrix) > > BR > > 0,1 > 6 > 6 1 R12 > 1 2 R23 1 A123 > 1 2 R24 3 A324 1 -D1324 > 1 2 R25 4 A425 1 -D1425 > -1 1 R16 2 A216 3 D3216 > 6 6 R67 1 A167 2 -D2167 > 6 7 R78 6 A678 1 D1678 > 6 8 R89 7 A789 6 D6789 > 1 8 R8_10 7 A78_10 6 -D678_10 > 7 6 R6_11 7 A76_11 8 -D876_11 > 1 11 R11_12 6 A6_11_12 7 -D76_11_12 > 6 6 R6_13 11 A11_6_13 12 D12_11_6_13 > 8 13 R13_14 6 A6_13_14 7 -D76_13_14 > 6 6 R6_15 1 A16_15 2 -D216_15 > 6 15 R15_16 6 A6_15_16 7 -D76_15_16 > 1 16 R16_17 15 A15_16_17 6 D6_15_16_17 > 6 16 R16_18 15 A15_16_18 6 -D6_15_16_18 > 1 18 R18_19 16 A16_18_19 15 D15_16_18_19 > 1 18 R18_20 16 A16_18_20 15 -D15_16_18_20 > -1 9 R9_21 8 A89_21 7 -D789_21 > 7 21 R21_22 9 A9_21_22 8 D89_21_22 > 1 22 R22_23 21 A21_22_23 9 D9_21_22_23 > 6 21 R21_24 22 A22_21_24 23 -D23_22_21_24 > 6 24 R24_25 21 A21_24_25 9 D9_21_24_25 > 6 25 R25_26 24 A24_25_26 21 -D21_24_25_26 > 1 25 R25_27 24 A24_25_27 21 D21_24_25_27 > 1 25 R25_28 24 A24_25_28 21 D21_24_25_28 > 6 21 R21_29 24 A24_21_29 25 -D25_24_21_29 > 6 29 R29_30 21 A21_29_30 9 -D9_21_29_30 > 1 30 R30_31 29 A29_30_31 21 -D21_29_30_31 > 1 30 R30_32 29 A29_30_32 21 D21_29_30_32 > 6 30 R30_33 29 A29_30_33 21 -D21_29_30_33 > 1 33 R33_34 30 A30_33_34 29 -D29_30_33_34 > 1 33 R33_35 30 A30_33_35 29 -D29_30_33_35 > 6 33 R33_36 30 A30_33_36 29 D29_30_33_36 > 8 36 R36_37 33 A33_36_37 30 -D30_33_36_37 > 8 36 R36_38 33 A33_36_38 30 D30_33_36_38 > 1 37 R37_39 36 A36_37_39 33 D33_36_37_39 > 6 21 R21_40 29 A29_21_40 30 -D30_29_21_40 > 6 40 R40_41 21 A21_40_41 9 -D9_21_40_41 > 1 41 R41_42 40 A40_41_42 21 D21_40_41_42 > 1 41 R41_43 40 A40_41_43 21 D21_40_41_43 > 1 41 R41_44 40 A40_41_44 21 -D21_40_41_44 > -1 26 R26_45 25 A25_26_45 24 -D24_25_26_45 > 7 45 R45_46 26 A26_45_46 25 -D25_26_45_46 > 1 46 R46_47 45 A45_46_47 26 D26_45_46_47 > 6 45 R45_48 46 A46_45_48 47 -D47_46_45_48 > 6 48 R48_49 45 A45_48_49 46 D46_45_48_49 > 6 49 R49_50 48 A48_49_50 45 -D45_48_49_50 > 1 49 R49_51 48 A48_49_51 45 D45_48_49_51 > -1 50 R50_52 49 A49_50_52 48 D48_49_50_52 > 6 52 R52_53 50 A50_52_53 49 -D49_50_52_53 > 8 53 R53_54 52 A52_53_54 50 D50_52_53_54 > 7 52 R52_55 53 A53_52_55 54 -D54_53_52_55 > 1 55 R55_56 52 A52_55_56 53 D53_52_55_56 > 6 52 R52_57 50 A50_52_57 49 D49_50_52_57 > 6 57 R57_58 52 A52_57_58 53 -D53_52_57_58 > 1 58 R58_59 57 A57_58_59 52 -D52_57_58_59 > 1 58 R58_60 57 A57_58_60 52 D52_57_58_60 > 1 58 R58_61 57 A57_58_61 52 -D52_57_58_61 > 6 52 R52_62 57 A57_52_62 58 -D58_57_52_62 > 6 62 R62_63 52 A52_62_63 53 D53_52_62_63 > 1 63 R63_64 62 A62_63_64 52 -D52_62_63_64 > 6 63 R63_65 62 A62_63_65 52 D52_62_63_65 > 1 65 R65_66 63 A63_65_66 62 D62_63_65_66 > 1 65 R65_67 63 A63_65_67 62 -D62_63_65_67 > 6 45 R45_68 48 A48_45_68 49 -D49_48_45_68 > 6 68 R68_69 45 A45_68_69 46 -D46_45_68_69 > 1 69 R69_70 68 A68_69_70 45 -D45_68_69_70 > 1 69 R69_71 68 A68_69_71 45 D45_68_69_71 > 1 69 R69_72 68 A68_69_72 45 D45_68_69_72 > 6 45 R45_73 26 A26_45_73 25 D25_26_45_73 > 6 73 R73_74 45 A45_73_74 46 -D46_45_73_74 > 1 74 R74_75 73 A73_74_75 45 D45_73_74_75 > 1 74 R74_76 73 A73_74_76 45 -D45_73_74_76 > 6 74 R74_77 73 A73_74_77 45 D45_73_74_77 > 1 77 R77_78 74 A74_77_78 73 -D73_74_77_78 > 1 77 R77_79 74 A74_77_79 73 -D73_74_77_79 > 6 77 R77_80 74 A74_77_80 73 D73_74_77_80 > 8 80 R80_81 77 A77_80_81 74 D74_77_80_81 > 8 80 R80_82 77 A77_80_82 74 -D74_77_80_82 > 1 82 R82_83 80 A80_82_83 77 D77_80_82_83 > Variables: > R12 = 1.49074168 > R23 = 1.09583641 > A123 = 115.50652205 > R24 = 1.20721663 > A324 = 106.20805824 > D1324 = 123.74455635 > R25 = 1.11299847 > A425 = 103.30645163 > D1425 = 120.63224196 > R16 = 1.19165254 > A216 = 171.11821672 > D3216 = 21.60542074 > R67 = 1.20856353 > A167 = 142.31117361 > D2167 = 174.26430136 > R78 = 1.36912686 > A678 = 175.84440000 > D1678 = 92.80716005 > R89 = 1.36028218 > A789 = 131.44791879 > D6789 = 99.27838027 > R8_10 = 1.09150715 > A78_10 = 115.49585554 > D678_10 = 87.27272548 > R6_11 = 1.22750625 > A76_11 = 70.63036318 > D876_11 = 88.11528203 > R11_12 = 1.00118196 > A6_11_12 = 150.51138291 > D76_11_12 = 91.07648396 > R6_13 = 1.27758540 > A11_6_13 = 72.09012696 > D12_11_6_13 = 83.27797790 > R13_14 = 1.16332638 > A6_13_14 = 168.83939784 > D76_13_14 = 56.51613546 > R6_15 = 1.25507652 > A16_15 = 68.23310777 > D216_15 = 166.83843121 > R15_16 = 1.42287800 > A6_15_16 = 173.41354876 > D76_15_16 = 4.75510409 > R16_17 = 1.11168990 > A15_16_17 = 110.04327315 > D6_15_16_17 = 0.35668678 > R16_18 = 1.34263079 > A15_16_18 = 125.67816709 > D6_15_16_18 = 171.49615466 > R18_19 = 1.07468584 > A16_18_19 = 124.69209251 > D15_16_18_19 = 179.73197670 > R18_20 = 1.09344060 > A16_18_20 = 119.45711693 > D15_16_18_20 = 9.09481734 > R9_21 = 1.25102736 > A89_21 = 176.31731868 > D789_21 = 68.55334338 > R21_22 = 1.20391384 > A9_21_22 = 73.83390041 > D89_21_22 = 71.95545675 > R22_23 = 1.03588064 > A21_22_23 = 177.46851890 > D9_21_22_23 = 32.48798040 > R21_24 = 1.26529492 > A22_21_24 = 70.35873546 > D23_22_21_24 = 146.80453639 > R24_25 = 1.41304867 > A21_24_25 = 176.91628087 > D9_21_24_25 = 5.82491934 > R25_26 = 1.48810355 > A24_25_26 = 113.69245409 > D21_24_25_26 = 72.88190965 > R25_27 = 1.15287902 > A24_25_27 = 105.64732943 > D21_24_25_27 = 165.12196753 > R25_28 = 1.09768171 > A24_25_28 = 114.56129974 > D21_24_25_28 = 50.20017723 > R21_29 = 1.18075467 > A24_21_29 = 74.85766783 > D25_24_21_29 = 173.66157309 > R29_30 = 1.47560023 > A21_29_30 = 172.28686940 > D9_21_29_30 = 174.94193497 > R30_31 = 1.11950610 > A29_30_31 = 110.90537558 > D21_29_30_31 = 5.43751972 > R30_32 = 1.13441073 > A29_30_32 = 107.20755776 > D21_29_30_32 = 112.33542480 > R30_33 = 1.49843059 > A29_30_33 = 112.71200863 > D21_29_30_33 = 132.90965016 > R33_34 = 1.10358238 > A30_33_34 = 113.42463342 > D29_30_33_34 = 161.23850056 > R33_35 = 1.09004803 > A30_33_35 = 111.56114125 > D29_30_33_35 = 38.33711295 > R33_36 = 1.50421682 > A30_33_36 = 111.70931890 > D29_30_33_36 = 82.08315633 > R36_37 = 1.36795734 > A33_36_37 = 114.96704113 > D30_33_36_37 = 169.29241832 > R36_38 = 1.18832066 > A33_36_38 = 131.70438160 > D30_33_36_38 = 14.34291401 > R37_39 = 0.96046171 > A36_37_39 = 118.79356092 > D33_36_37_39 = 174.15864209 > R21_40 = 1.20678442 > A29_21_40 = 68.15446792 > D30_29_21_40 = 175.09881526 > R40_41 = 1.42808912 > A21_40_41 = 174.60499186 > D9_21_40_41 = 24.40561405 > R41_42 = 1.02573415 > A40_41_42 = 116.20966903 > D21_40_41_42 = 31.84488807 > R41_43 = 1.12648714 > A40_41_43 = 112.91421437 > D21_40_41_43 = 152.98972862 > R41_44 = 1.12001955 > A40_41_44 = 113.83723837 > D21_40_41_44 = 90.95875643 > R26_45 = 1.19216477 > A25_26_45 = 175.71886858 > D24_25_26_45 = 43.09171995 > R45_46 = 1.17483229 > A26_45_46 = 72.71339861 > D25_26_45_46 = 22.09691545 > R46_47 = 1.00155091 > A45_46_47 = 176.58325313 > D26_45_46_47 = 49.67311082 > R45_48 = 1.21370292 > A46_45_48 = 70.37828396 > D47_46_45_48 = 130.81418712 > R48_49 = 1.40510559 > A45_48_49 = 175.39727335 > D46_45_48_49 = 158.27426698 > R49_50 = 1.33786470 > A48_49_50 = 128.02765336 > D45_48_49_50 = 151.58545146 > R49_51 = 1.14538755 > A48_49_51 = 114.30345833 > D45_48_49_51 = 31.67560699 > R50_52 = 1.24404089 > A49_50_52 = 176.97072681 > D48_49_50_52 = 86.41607650 > R52_53 = 1.25250294 > A50_52_53 = 143.07032992 > D49_50_52_53 = 91.29792852 > R53_54 = 1.20614544 > A52_53_54 = 173.07716391 > D50_52_53_54 = 7.62203347 > R52_55 = 1.24941967 > A53_52_55 = 70.26716158 > D54_53_52_55 = 8.27078710 > R55_56 = 0.96960805 > A52_55_56 = 142.72660317 > D53_52_55_56 = 91.60578511 > R52_57 = 1.24436129 > A50_52_57 = 74.66807387 > D49_50_52_57 = 95.02631546 > R57_58 = 1.46884644 > A52_57_58 = 173.08825676 > D53_52_57_58 = 148.22402878 > R58_59 = 1.06476403 > A57_58_59 = 114.41972114 > D52_57_58_59 = 44.38333488 > R58_60 = 1.14260169 > A57_58_60 = 112.23114460 > D52_57_58_60 = 81.87484990 > R58_61 = 1.14853237 > A57_58_61 = 102.50739836 > D52_57_58_61 = 161.35332878 > R52_62 = 1.17751225 > A57_52_62 = 66.68208649 > D58_57_52_62 = 148.56491503 > R62_63 = 1.53680294 > A52_62_63 = 172.01760164 > D53_52_62_63 = 30.49956036 > R63_64 = 1.04197997 > A62_63_64 = 113.47318664 > D52_62_63_64 = 35.34627087 > R63_65 = 1.54502805 > A62_63_65 = 112.14946132 > D52_62_63_65 = 94.13546136 > R65_66 = 1.07787433 > A63_65_66 = 113.46019338 > D62_63_65_66 = 49.23707424 > R65_67 = 1.10703811 > A63_65_67 = 106.51257452 > D62_63_65_67 = 69.92524425 > R45_68 = 1.23236438 > A48_45_68 = 74.74301980 > D49_48_45_68 = 20.80165301 > R68_69 = 1.50181981 > A45_68_69 = 173.84849406 > D46_45_68_69 = 44.58708507 > R69_70 = 1.06829660 > A68_69_70 = 111.14943607 > D45_68_69_70 = 75.38788158 > R69_71 = 1.10109037 > A68_69_71 = 113.15013367 > D45_68_69_71 = 49.12698385 > R69_72 = 1.06376354 > A68_69_72 = 107.07286496 > D45_68_69_72 = 171.24198369 > R45_73 = 1.16652320 > A26_45_73 = 69.81529908 > D25_26_45_73 = 158.08403401 > R73_74 = 1.45191687 > A45_73_74 = 178.89896169 > D46_45_73_74 = 145.24549721 > R74_75 = 1.14588273 > A73_74_75 = 111.13040289 > D45_73_74_75 = 144.02010384 > R74_76 = 1.15034808 > A73_74_76 = 111.57225892 > D45_73_74_76 = 104.91333646 > R74_77 = 1.55991491 > A73_74_77 = 119.52453651 > D45_73_74_77 = 18.86042722 > R77_78 = 1.02720281 > A74_77_78 = 114.33129227 > D73_74_77_78 = 163.33984467 > R77_79 = 1.12773639 > A74_77_79 = 106.43236812 > D73_74_77_79 = 39.53909696 > R77_80 = 1.55225774 > A74_77_80 = 111.50651833 > D73_74_77_80 = 71.81704605 > R80_81 = 1.19837660 > A77_80_81 = 129.47852621 > D74_77_80_81 = 25.16348670 > R80_82 = 1.33566127 > A77_80_82 = 111.96013283 > D74_77_80_82 = 169.04414238 > R82_83 = 1.01677936 > A80_82_83 = 110.75817754 > D77_80_82_83 = 176.06583355