From owner-chemistry.,at,.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 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