Gaussian 09 GINC-KIMIK2070 CBGUSER 000037022 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 301.6397999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,18,19,20,21,15,13,16,22,6,17,14,12,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:42ClOO1O1NCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2;s12;s3s5s12;s13;s12;s2s4s15;s16;s16;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12692.inp" -scrdir="/scratch/" chk=000037022.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 18 18 19 19 20 20 21 21 22 12 17 14 17 6 14 34 7 8 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 13 14 16 15 35 36 17 37 38 18 19 20 39 21 40 22 41 22 42 1.7209 1.4385 1.3671 1.2282 1.221 1.446 1.3846 1.0154 1.5324 1.5324 1.0972 1.5287 1.0966 1.0976 1.5287 1.0976 1.0965 1.5256 1.0963 1.0961 1.5256 1.0959 1.0969 1.097 1.0959 1.5235 1.5059 1.5171 1.5126 1.0988 1.0947 1.4963 1.0925 1.0934 1.3978 1.3979 1.3948 1.0869 1.3949 1.0861 1.395 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 6 6 14 5 5 5 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 2 2 2 13 13 14 12 12 12 15 15 35 3 3 5 13 13 13 17 17 37 12 12 18 2 2 4 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 14 34 34 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 14 16 14 16 16 15 35 36 35 36 36 5 12 12 17 37 38 37 38 38 18 19 19 4 15 15 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 110.8116 123.1838 117.8798 118.912 111.0661 111.0711 107.0916 111.2536 108.1409 108.0334 112.4936 110.3054 108.9482 109.3425 108.724 106.8542 112.4969 108.9004 110.5533 108.6741 109.2732 106.7604 111.66 110.1178 109.3773 109.5523 109.4351 106.5636 111.6547 109.528 109.7001 109.5773 109.4973 106.7595 111.7276 109.3801 109.6743 109.3681 109.6723 106.8962 103.6442 105.3621 112.0932 111.6771 114.002 109.6235 103.6254 110.153 114.9619 108.4293 112.7461 106.8079 125.8837 121.8436 112.2638 102.286 111.4095 112.067 111.0413 109.1957 110.5647 120.2114 120.2088 119.5797 124.6339 109.8107 125.5307 120.2045 120.7469 119.0484 120.2149 121.7622 118.0228 120.0126 119.1877 120.7996 119.9951 119.2191 120.7857 120.0088 119.998 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 17 17 17 12 12 14 14 14 34 34 34 6 6 34 34 5 5 5 8 8 8 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 2 2 2 14 14 14 16 16 16 2 2 13 13 16 16 2 2 13 13 14 14 12 12 12 35 35 35 36 36 36 13 13 37 37 38 38 12 12 19 19 12 12 18 18 16 16 39 39 16 16 40 40 18 18 41 41 19 19 42 42 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 17 17 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 13 14 16 4 15 7 8 23 7 8 23 3 12 3 12 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 15 35 36 15 35 36 15 35 36 3 5 3 5 3 5 18 19 18 19 18 19 17 37 38 17 37 38 17 37 38 2 4 2 4 2 4 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -20.276 97.1676 -143.6625 -176.6727 1.6017 147.8017 -87.8167 29.9291 -34.0173 90.3643 -151.8899 0.0096 178.9372 -178.1536 0.774 71.7273 -50.6478 -167.6415 -52.5508 -174.9259 68.0804 -171.0387 66.5862 -50.4075 -71.7221 167.7402 50.746 52.5532 -67.9845 175.0213 171.1057 50.568 -66.4262 53.7524 -68.183 175.0306 176.6693 54.7338 -62.0525 -67.0076 171.057 54.2706 -53.7533 -175.3099 67.8202 66.9146 -54.6421 -171.5119 -176.9403 61.5031 -55.3668 -54.3348 66.9052 -176.1604 67.9258 -170.8342 -53.8998 -175.5794 -54.3395 62.5949 54.3325 -66.9144 176.1593 175.8606 54.6137 -62.3126 -67.3582 171.3949 54.4686 30.3801 -85.4346 153.8619 -82.5647 161.6206 40.9171 152.5043 36.6896 -84.0139 -120.2135 60.8093 -8.3466 172.6762 118.9856 -59.9916 -176.6422 3.4157 66.0077 -113.9344 -60.0095 120.0484 -28.9024 -147.5931 87.9302 88.1265 -30.5641 -155.0408 -153.8258 87.4835 -36.9932 17.8117 -163.933 136.7622 -44.9825 -101.0668 77.1886 -179.9403 -0.1094 0.0022 179.8331 179.9432 0.0484 0.0007 -179.8941 -0.0097 179.9724 -179.8434 0.1387 0.0038 -179.9835 179.9025 -0.0847 179.9851 0.0142 0.0032 -179.9676 -179.9821 -0.0113 0.0049 179.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13847 LenP2D= 43938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.38D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00520 0.00567 0.00570 0.00670 0.00697 0.01084 0.01141 0.01504 0.01589 0.01908 0.02037 0.02116 0.02127 0.02132 0.02148 0.02154 0.02156 0.02156 0.02156 0.02405 0.02499 0.03574 0.03647 0.03732 0.04015 0.04139 0.04394 0.04654 0.04738 0.04840 0.04879 0.05299 0.05505 0.05620 0.05637 0.05770 0.05820 0.06144 0.06383 0.06785 0.06980 0.07996 0.08143 0.08156 0.08201 0.08234 0.08359 0.08614 0.08722 0.08798 0.10327 0.10886 0.12086 0.12168 0.14247 0.14986 0.15339 0.15640 0.15892 0.15989 0.16003 0.16004 0.17491 0.19090 0.21177 0.21401 0.21954 0.22138 0.23041 0.23711 0.24741 0.24998 0.25050 0.25477 0.26180 0.27904 0.28056 0.28206 0.28392 0.28573 0.29529 0.29720 0.29819 0.30890 0.31036 0.31887 0.33352 0.33848 0.33956 0.33977 0.33999 0.34022 0.34049 0.34062 0.34086 0.34114 0.34133 0.34145 0.34327 0.34424 0.34544 0.34828 0.35162 0.35177 0.35268 0.35530 0.37469 0.38701 0.42212 0.42421 0.45153 0.45998 0.46229 0.46460 0.46595 0.47761 0.49083 0.89634 0.95180 RFO step: Lambda=-4.87672170D-07. 1 2 3 0.00144746 0.00000126 0.00000000 0.00000068 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.44878 2.83503 2.70281 2.40407 2.33795 2.80431 2.58330 1.93561 2.92442 2.93836 2.09050 2.92977 2.09238 2.09308 2.92168 2.09578 2.08872 2.92582 2.09926 2.09111 2.92521 2.09105 2.09621 2.09749 2.09169 2.94436 2.95557 2.88770 2.91451 2.08444 2.07979 2.89062 2.08070 2.09111 2.68150 2.67527 2.66705 2.07015 2.67108 2.06590 2.66163 2.06682 2.65886 2.06698 1.91771 2.13722 2.09304 2.05224 1.91708 1.93634 1.85443 1.93967 1.92211 1.89219 1.96682 1.91896 1.87648 1.93301 1.89816 1.86667 1.95733 1.88128 1.90245 1.91205 1.94044 1.86719 1.94421 1.92772 1.90900 1.90657 1.92656 1.84743 1.94250 1.91579 1.91024 1.92453 1.90978 1.85910 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0.00015 0.00046 0.00037 0.00054 -0.00028 -0.00012 0.00008 0.00002 -0.00023 -0.00030 0.00018 0.00015 0.00002 -0.00001 -0.00003 -0.00019 0.00003 -0.00012 -0.00010 0.00005 -0.00007 0.00008 3.44885 2.83496 2.70265 2.40391 2.33778 2.80442 2.58325 1.93563 2.92424 2.93812 2.09055 2.92961 2.09232 2.09307 2.92160 2.09577 2.08859 2.92569 2.09916 2.09108 2.92522 2.09099 2.09614 2.09743 2.09163 2.94450 2.95560 2.88725 2.91449 2.08431 2.07978 2.89032 2.08063 2.09110 2.68153 2.67510 2.66701 2.07009 2.67108 2.06591 2.66165 2.06676 2.65874 2.06694 1.91770 2.13729 2.09292 2.05240 1.91703 1.93627 1.85482 1.93965 1.92165 1.89242 1.96697 1.91895 1.87644 1.93303 1.89814 1.86657 1.95717 1.88146 1.90248 1.91207 1.94038 1.86719 1.94400 1.92783 1.90900 1.90661 1.92662 1.84745 1.94256 1.91580 1.91021 1.92461 1.90960 1.85914 1.94229 1.90349 1.92133 1.90503 1.92535 1.86452 1.82050 1.89473 1.90302 1.92996 1.98809 1.92287 1.80703 1.90832 1.91938 1.93384 1.98689 1.90555 2.17513 2.09835 2.00940 1.82681 1.99810 1.95567 1.91951 1.88377 1.87704 2.08153 2.11630 2.08508 2.11091 1.89923 2.27298 2.10347 2.09003 2.08954 2.10284 2.08738 2.09297 2.07431 2.10541 2.10346 2.07519 2.10562 2.10237 2.07855 2.07916 2.12547 -0.36082 1.69730 -2.49074 -3.06951 0.06111 2.74696 -1.38492 0.66872 -0.43235 1.71896 -2.51059 -0.04537 3.06916 3.13311 -0.03554 1.23183 -0.93388 -2.95991 -0.91749 -3.08321 1.17395 -3.01461 1.10286 -0.92317 -1.20986 2.96723 0.94638 0.92838 -1.17772 3.08462 3.04274 0.93664 -1.08420 0.93806 -1.18400 3.07253 3.09599 0.97393 -1.05272 -1.14080 3.02032 0.99367 -0.96176 -3.09741 1.15119 1.12653 -1.00912 -3.04371 -3.09660 1.05094 -0.98365 -0.95662 1.14599 -3.09685 1.17773 -3.00284 -0.96250 -3.08090 -0.97828 1.06206 0.97207 -1.12964 3.10998 3.10262 1.00092 -1.04265 -1.14124 3.04025 0.99668 0.50799 -1.55390 2.63719 -1.52579 2.69551 0.60341 2.58085 0.51896 -1.57313 -2.79889 0.36847 -0.81166 2.35570 1.40156 -1.71427 -3.05358 0.11321 1.20444 -1.91196 -0.97589 2.19090 -0.47194 -2.57478 1.56496 1.57214 -0.53070 -2.67415 -2.55538 1.62497 -0.51848 0.26755 -2.88637 2.42188 -0.73203 -1.81834 1.31093 -3.11327 0.04677 0.00359 -3.11956 3.11275 -0.03021 -0.00360 3.13663 -0.00065 -3.13950 3.12250 -0.01635 0.00067 -3.14126 -3.13954 0.00171 3.14079 -0.00236 -0.00354 3.13649 -3.14080 0.00235 0.00113 -3.13890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000030 0.009005 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.245585e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 18 18 19 19 20 20 21 21 22 12 17 14 17 6 14 34 7 8 23 9 24 25 10 26 27 11 28 29 11 30 31 32 33 13 14 16 15 35 36 17 37 38 18 19 20 39 21 40 22 41 22 42 1.825 1.5002 1.4303 1.2722 1.2372 1.484 1.367 1.0243 1.5475 1.5549 1.1062 1.5504 1.1072 1.1076 1.5461 1.109 1.1053 1.5483 1.1109 1.1066 1.548 1.1065 1.1093 1.1099 1.1069 1.5581 1.564 1.5281 1.5423 1.103 1.1006 1.5297 1.1011 1.1066 1.419 1.4157 1.4113 1.0955 1.4135 1.0932 1.4085 1.0937 1.407 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 12 6 6 14 5 5 5 7 7 8 6 6 6 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 2 2 2 13 13 14 12 12 12 15 15 35 3 3 5 13 13 13 17 17 37 12 12 18 2 2 4 16 16 20 16 16 21 18 18 22 19 19 22 1 1 20 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 14 34 34 7 8 23 8 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 14 16 14 16 16 15 35 36 35 36 36 5 12 12 17 37 38 37 38 38 18 19 19 4 15 15 20 39 39 21 40 40 22 41 41 22 42 42 20 21 21 109.8765 122.4534 119.9223 117.5849 109.8408 110.9441 106.2512 111.1352 110.1286 108.4147 112.6904 109.9485 107.5146 110.7532 108.7568 106.9522 112.1466 107.7892 109.0023 109.5522 111.1791 106.982 111.3953 110.45 109.3778 109.2383 110.384 105.8497 111.2972 109.7669 109.4485 110.2672 109.4222 106.5187 111.2884 109.0614 110.0798 109.1519 110.3134 106.8293 104.295 108.578 109.0258 110.5815 113.9056 110.1762 103.5361 109.3234 109.9714 110.805 113.8357 109.1943 124.6175 120.2388 115.1268 104.6693 114.4876 112.0558 109.9822 107.9242 107.5413 119.2674 121.2567 119.4595 120.9381 108.8078 130.2517 120.5252 119.7493 119.7174 120.4862 119.5931 119.9206 118.8509 120.6322 120.5166 118.901 120.6426 120.4564 119.0921 119.1311 121.7768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 17 17 17 12 12 14 14 14 34 34 34 6 6 34 34 5 5 5 8 8 8 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 2 2 2 14 14 14 16 16 16 2 2 13 13 16 16 2 2 13 13 14 14 12 12 12 35 35 35 36 36 36 13 13 37 37 38 38 12 12 19 19 12 12 18 18 16 16 39 39 16 16 40 40 18 18 41 41 19 19 42 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 17 17 6 6 6 6 6 6 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 13 14 16 4 15 7 8 23 7 8 23 3 12 3 12 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 15 35 36 15 35 36 15 35 36 3 5 3 5 3 5 18 19 18 19 18 19 17 37 38 17 37 38 17 37 38 2 4 2 4 2 4 20 39 20 39 21 40 21 40 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -20.7519 97.1759 -142.7714 -175.9021 3.5809 157.4686 -79.264 38.3742 -24.8708 98.3966 -143.9652 -2.713 175.7872 179.5746 -1.9252 70.5981 -53.4812 -169.5726 -52.5571 -176.6363 67.2722 -172.7153 63.2054 -52.886 -69.328 170.0044 54.2249 53.1916 -67.476 176.7444 174.3606 53.693 -62.0866 53.7386 -67.8481 176.039 177.3729 55.7862 -60.3267 -65.3706 173.0427 56.9298 -55.0997 -177.4544 65.9745 64.5425 -57.8123 -174.3834 -177.4235 60.2218 -56.3493 -54.8064 65.6684 -177.4307 67.4818 -172.0433 -55.1425 -176.5248 -56.0499 60.851 55.6838 -64.7377 178.1734 177.7492 57.3277 -59.7612 -65.4058 174.1727 57.0839 29.1522 -88.9837 151.1406 -87.3909 154.4732 34.5974 147.8978 29.7619 -90.1138 -160.3104 21.1183 -46.4532 134.9755 80.3552 -98.2161 -174.8907 6.5903 69.0986 -109.4204 -55.8292 125.6518 -27.0432 -147.5329 89.6561 90.0584 -30.4313 -153.2423 -146.412 93.0982 -29.7127 15.281 -165.3 138.7231 -41.8579 -104.233 75.186 -178.3487 2.6901 0.1972 -178.7639 178.3263 -1.7617 -0.1899 179.7221 -0.0422 -179.8812 178.9193 -0.9197 0.0281 -179.9896 -179.8837 0.0987 179.956 -0.1248 -0.2048 179.7144 -179.9489 0.1319 0.0687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6397999999998 AuxInfo=1/0/N:11,9,10,7,8,18,19,20,21,15,13,16,22,6,17,14,12,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:42ClOO1O1NCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2;s12;s3s5s12;s13;s12;s2s4s15;s16;s16;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.708465 0.000000 7.524639 3.300822 0.000000 8.784331 2.292825 4.718636 0.000000 6.567763 2.765511 2.327914 4.645548 0.000000 7.461927 4.119737 2.903946 5.741382 1.446039 0.000000 8.110566 4.709846 4.278620 6.067727 2.456072 1.532405 0.000000 7.039734 5.197128 3.531919 7.058748 2.456165 1.532428 2.529645 0.000000 7.373127 5.178714 5.269323 6.752804 3.094249 2.545094 1.528666 2.953813 0.000000 6.177896 5.624846 4.684424 7.654267 3.094385 2.545195 2.953932 1.528707 2.525446 0.000000 6.972600 6.076649 5.635011 7.904018 3.680647 2.968637 2.527011 2.526941 1.525584 1.525555 0.000000 6.033691 1.438502 2.393309 3.482861 2.401027 3.784636 4.783521 4.534344 5.269525 5.044829 5.836849 0.000000 6.796663 2.329040 2.747788 3.519117 3.737679 4.990420 6.096469 5.694213 6.732375 6.371052 7.271619 1.523539 0.000000 6.692317 2.341975 1.228197 4.156819 1.384614 2.489961 3.712210 3.293998 4.478127 4.138700 4.970986 1.505919 2.506770 0.000000 8.105046 2.344021 3.215969 2.419401 4.207705 5.356693 6.259545 6.363719 7.080789 7.172927 7.869026 2.386425 1.512636 3.085730 0.000000 4.516640 2.452001 3.416002 4.651006 2.881649 4.226326 5.177474 4.581481 5.252814 4.667513 5.555437 1.517052 2.550085 2.470570 3.732422 0.000000 7.872575 1.367054 3.679599 1.221022 3.790144 5.002839 5.587502 6.190416 6.270778 6.812662 7.255089 2.309872 2.343157 3.098655 1.496344 3.567448 0.000000 4.000114 3.751813 3.645539 5.911907 3.500621 4.590244 5.741558 4.499617 5.775334 4.544986 5.716594 2.527746 3.177350 3.031545 4.593760 1.397831 4.758993 0.000000 3.999964 2.765322 4.647890 4.812866 3.571553 4.897541 5.508132 5.308928 5.265070 5.056666 5.668269 2.527804 3.581531 3.552415 4.520552 1.397937 3.962252 2.416063 0.000000 2.703428 4.870755 4.977845 7.050314 4.540695 5.509649 6.527499 5.164865 6.263252 4.829337 5.980713 3.811644 4.467713 4.329381 5.890207 2.420973 5.955209 1.394794 2.789623 0.000000 2.703234 4.158968 5.752704 6.158118 4.595752 5.768282 6.323251 5.883444 5.796179 5.313759 5.934584 3.811900 4.763845 4.708984 5.833492 2.421300 5.340241 2.789959 1.394919 2.416041 0.000000 1.720858 5.033532 5.889129 7.155105 5.005183 6.038035 6.790983 5.818904 6.272857 5.206851 6.085888 4.312833 5.124609 5.023613 6.415638 2.795781 6.196928 2.416168 2.416013 1.394979 1.394921 0.000000 8.334875 4.389341 2.565852 5.714450 2.056073 1.097188 2.144544 2.143165 3.469459 3.468687 3.918075 4.042409 4.995331 2.592032 5.178807 4.779058 5.009415 5.120738 5.615525 6.182981 6.598707 6.847645 0.000000 8.538775 4.304551 4.399635 5.324831 2.652705 2.171920 1.096644 3.480971 2.156374 3.942942 3.469475 4.686024 5.941616 3.774128 5.862649 5.282862 5.029421 6.073320 5.522842 6.956228 6.481294 7.137979 2.525036 0.000000 9.017595 5.702914 4.870915 6.915577 3.381786 2.155283 1.097582 2.825792 2.149119 3.374662 2.813016 5.731169 6.961675 4.525055 7.067506 6.178130 6.479063 6.637182 6.578630 7.415084 7.362804 7.750021 2.399978 1.762181 0.000000 8.008122 6.134867 4.189565 7.848886 3.381624 2.154711 2.824300 1.097613 3.372891 2.148533 2.811434 5.512624 6.591413 4.168240 7.165756 5.657683 7.035750 5.530135 6.402662 6.173231 6.965727 6.861316 2.398514 3.828824 2.678702 0.000000 6.727459 5.178260 3.071949 7.114243 2.657436 2.174978 3.482898 1.096511 3.944048 2.155422 3.468838 4.247404 5.221388 3.045815 6.055838 4.245501 6.121148 3.900960 5.183366 4.608164 5.734624 5.483528 2.525882 4.317361 3.830986 1.761029 0.000000 6.611745 4.503073 5.182684 6.160980 2.864027 2.862009 2.166012 3.393237 1.096323 2.830774 2.156111 4.696485 6.205590 4.200155 6.596589 4.543324 5.682346 5.206534 4.349187 5.642696 4.862957 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0.40312 0.80530 0.87943 0.93431 0.17924 -0.13417 -0.24760 1.17455 0.81393 0.80399 0.23189 0.78008 0.77338 0.92307 0.12007 0.11758 0.10647 1.17432 0.81399 0.75113 0.54354 0.78646 0.91187 0.94459 0.20013 0.06541 0.20096 1.17433 0.81398 0.74965 0.55467 0.78185 0.91361 0.94384 0.22512 0.07241 0.19369 1.17434 0.81403 0.75180 0.51799 0.79279 0.91706 0.92529 0.21605 0.05481 0.03979 1.17435 0.81402 0.75210 0.51207 0.78678 0.91148 0.93523 0.18987 0.01333 0.09328 1.17436 0.81397 0.75227 0.62511 0.83565 0.80332 0.96487 0.21699 -0.03466 0.04102 0.51887 0.22137 0.51713 0.25433 0.51662 0.27669 0.51761 0.28027 0.51805 0.25264 0.52151 0.28601 0.51890 0.26347 0.51945 0.27009 0.51858 0.26948 0.51865 0.28081 0.51985 0.27145 0.49678 0.16752 0.51505 0.23917 0.51041 0.21261 0.51191 0.22224 0.50839 0.19727 0.51767 0.22253 0.51477 0.19388 0.51544 0.22679 0.51569 0.22567 -2.2418 -1.7350 1.1985 3.0778 -131.0544 -149.9102 -140.6806 -10.9709 9.7380 2.3674 9.4940 -9.3618 -0.1322 -10.9709 9.7380 2.3674 27.2350 125.7137 2.5209 -18.7710 31.5781 39.6686 -5.2306 -11.0136 18.7701 29.5957 -4163.2784 -5111.6558 -1080.3437 -107.7432 82.5103 -89.7769 -18.0435 -8.2297 -39.7300 -1588.7028 -936.3652 -1001.2772 84.3392 47.7637 -65.9320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6397999999998 AuxInfo=1/0/N:11,9,10,7,8,18,19,20,21,15,13,16,22,6,17,14,12,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:42ClOO1O1NCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2;s12;s3s5s12;s13;s12;s2s4s15;s16;s16;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.822217 0.000000 7.157285 3.656508 0.000000 8.894203 2.322875 5.370062 0.000000 7.470672 2.673518 2.337337 4.270794 0.000000 8.395325 4.136904 2.893864 5.492733 1.483977 0.000000 9.508430 4.718276 4.333010 5.567522 2.481122 1.547537 0.000000 7.835868 5.027872 3.404581 6.726161 2.503914 1.554914 2.558886 0.000000 9.212599 4.911355 5.272266 5.817644 3.112321 2.578669 1.550366 2.991772 0.000000 7.459934 5.188801 4.524656 6.915891 3.112810 2.573066 2.987368 1.546086 2.556093 0.000000 8.722682 5.692410 5.561465 7.002244 3.711359 3.006262 2.559713 2.554417 1.548279 1.547955 0.000000 6.164305 1.500232 2.463468 3.569458 2.476016 3.886450 4.913478 4.571000 5.350244 5.016889 5.871141 0.000000 6.914874 2.415089 2.949997 3.638612 3.668719 4.962395 5.979006 5.802303 6.634709 6.455908 7.284212 1.558088 0.000000 6.872903 2.488365 1.272180 4.328716 1.367024 2.499626 3.751599 3.241431 4.470156 4.033016 4.922536 1.564022 2.566540 0.000000 8.218523 2.407524 3.784475 2.513183 3.904305 5.150717 5.827711 6.303794 6.531940 6.940540 7.474438 2.435408 1.542294 3.207455 0.000000 4.636744 2.465866 3.193673 4.694419 3.351668 4.644651 5.763954 4.862895 5.927861 5.035511 6.109864 1.528106 2.586967 2.535730 3.767226 0.000000 8.020321 1.430267 4.256172 1.237188 3.499920 4.840780 5.243863 5.996797 5.641348 6.327562 6.665748 2.399047 2.431744 3.267950 1.529652 3.628228 0.000000 4.108014 3.793420 3.156452 5.994549 4.052028 5.083668 6.416995 5.000743 6.694747 5.334098 6.637515 2.543385 3.231719 3.044790 4.665169 1.418991 4.852873 0.000000 4.109726 2.763701 4.522397 4.810228 4.142203 5.452726 6.344106 5.592035 6.175881 5.380030 6.316131 2.565986 3.607702 3.680039 4.524200 1.415694 3.993744 2.448198 0.000000 2.795372 4.919765 4.461869 7.128672 5.240933 6.180843 7.487853 5.827971 7.579853 5.929050 7.303674 3.847865 4.520786 4.377607 5.957241 2.457603 6.051715 1.411342 2.832140 0.000000 2.794711 4.175030 5.518850 6.162767 5.312426 6.490262 7.426350 6.345601 7.124465 5.970989 7.012068 3.864030 4.799250 4.844204 5.848457 2.456114 5.385429 2.830724 1.413477 2.459812 0.000000 1.825014 5.048338 5.472097 7.177442 5.755779 6.789086 7.922167 6.434266 7.756012 6.211644 7.462416 4.339375 5.147903 5.103035 6.435590 2.811730 6.249741 2.427774 2.428975 1.408476 1.407006 0.000000 8.939030 4.600834 2.593975 5.813377 2.084415 1.106243 2.190184 2.174460 3.529068 3.511421 3.981793 4.147861 4.930793 2.631355 5.096888 5.053888 5.091673 5.337366 6.058568 6.518977 7.125387 7.305435 0.000000 10.002358 4.482587 4.521601 4.890708 2.683755 2.188618 1.107239 3.518587 2.201400 3.992943 3.524193 4.869007 5.743069 3.862661 5.317644 5.941877 4.716763 6.734712 6.524568 7.908876 7.731217 8.332222 2.550497 0.000000 10.323005 5.783513 4.926070 6.574385 3.413266 2.157165 1.107610 2.827797 2.175953 3.393717 2.832918 5.868258 6.864586 4.573437 6.722915 6.704120 6.255828 7.223559 7.351590 8.271167 8.384878 8.784556 2.446464 1.779872 0.000000 8.747445 6.050681 4.103765 7.617602 3.434445 2.168278 2.835820 1.109039 3.398782 2.183582 2.832713 5.576591 6.707724 4.152551 7.156625 5.920075 6.924211 5.953230 6.691184 6.747062 7.409983 7.419671 2.436427 3.841958 2.653801 0.000000 7.119275 5.007737 2.845068 6.923957 2.701634 2.181436 3.507500 1.105304 3.995037 2.201562 3.521427 4.246836 5.407428 2.954241 6.153971 4.347925 6.037134 4.212822 5.215872 4.987993 5.864135 5.747632 2.508727 4.344763 3.825589 1.779809 0.000000 8.608211 4.105970 5.180818 5.002350 2.870851 2.903406 2.200269 3.437220 1.110882 2.855490 2.182813 4.755591 6.080295 4.176056 5.947823 5.288625 4.889214 6.223130 5.366029 7.090401 6.348684 7.127713 3.921305 2.525137 3.100971 4.108215 4.266275 0.000000 10.207080 5.706664 6.274404 6.271062 4.101260 3.524844 2.183247 3.988339 1.106566 3.517315 2.194347 6.299796 7.521420 5.468261 7.253478 6.941554 6.285533 7.769543 7.114456 8.655343 8.070610 8.774993 4.349701 2.535164 2.482827 4.212448 5.035970 1.769183 0.000000 7.358755 6.105760 5.190723 7.944201 4.104000 3.526678 3.993220 2.184482 3.516858 1.106535 2.192545 5.810534 7.250599 4.856462 7.873976 5.606028 7.312240 5.692357 5.898847 6.065891 6.261052 6.329563 4.337532 5.041355 4.222484 2.503588 2.541907 3.859079 4.360400 0.000000 6.575355 4.423877 4.334557 6.282396 2.833419 2.863486 3.399593 2.182412 2.839809 1.109267 2.183712 4.323169 5.841057 3.638893 6.385274 4.174993 5.678710 4.607309 4.352551 5.154467 4.927262 5.285669 3.870101 4.227594 4.075217 3.096855 2.513893 2.690614 3.853772 1.775636 0.000000 9.577423 6.636812 6.079285 7.875924 4.428797 3.405314 2.840546 2.829170 2.179819 2.180712 1.109946 6.725471 8.073914 5.614961 8.248573 7.019439 7.536654 7.431814 7.330236 8.101763 8.008850 8.358895 4.185914 3.852214 2.663453 2.655512 3.843624 3.092564 2.496714 2.504127 3.095000 0.000000 8.696939 6.111765 6.419155 7.389718 4.493093 4.015310 3.518842 3.515744 2.190682 2.193389 1.106872 6.427611 7.906011 5.678869 8.100195 6.504617 7.147273 7.091657 6.476542 7.611588 7.039626 7.574640 5.037962 4.365937 3.841069 3.841897 4.367784 2.489662 2.541562 2.536009 2.507319 1.780040 0.000000 7.445191 2.183700 3.224211 3.669062 1.024278 2.183522 2.629341 3.127240 2.832191 3.280962 3.621321 2.556748 3.847526 2.052966 3.888383 3.377417 3.091917 4.359899 3.840490 5.468141 5.062888 5.741711 2.958304 2.685009 3.705080 4.090153 3.462702 2.253575 3.745349 4.322759 2.791351 4.496231 4.214008 0.000000 6.454136 2.898872 3.842863 4.040954 4.576125 5.927405 6.949398 6.644974 7.473445 7.170630 8.056741 2.186713 1.103036 3.477523 2.191771 2.640800 2.940274 3.218911 3.418241 4.289230 4.442478 4.783134 5.965616 6.738501 7.871782 7.596388 6.177102 6.827446 8.368075 7.900576 6.446028 8.905805 8.587386 4.645899 0.000000 7.206112 3.335840 2.496190 4.559745 3.893316 4.971188 6.139252 5.741982 6.978959 6.613535 7.542872 2.193237 1.100575 2.624823 2.227519 3.089714 3.364980 3.288887 4.328175 4.602254 5.398776 5.487948 4.725186 5.964076 6.901827 6.539717 5.228265 6.577579 7.899672 7.346205 6.131840 8.226235 8.266874 4.330214 1.796161 0.000000 8.753448 3.257661 4.779296 2.797434 4.999541 6.238879 6.857208 7.404472 7.542383 8.023492 8.531244 3.383108 2.235790 4.285327 1.101058 4.543080 2.168701 5.404942 5.170583 6.613788 6.424235 7.032945 6.150476 6.272934 7.743365 8.251359 7.235938 6.916521 8.210803 8.954245 7.434799 9.317522 9.124406 4.928634 2.449457 2.845511 0.000000 8.990545 3.012896 3.582641 2.935737 3.761336 4.773947 5.386388 6.061082 6.306278 6.873654 7.324407 2.953279 2.210180 3.181915 1.106568 4.424709 2.146204 5.202062 5.326423 6.571501 6.672403 7.182761 4.536349 4.789982 6.169708 6.789896 5.987182 5.881504 6.976006 7.839730 6.483703 7.983848 8.058537 3.907343 3.086129 2.458506 1.780802 0.000000 4.968970 4.183545 2.507661 6.281555 4.007499 4.868763 6.316535 4.820160 6.828341 5.456671 6.793621 2.736939 3.149579 2.833540 4.615031 2.180891 5.075244 1.095478 3.440576 2.173667 3.926084 3.422304 4.902756 6.627849 7.018694 5.657570 3.932620 6.500103 7.911991 5.818859 4.918027 7.471656 7.391645 4.544764 3.333641 2.840936 5.379111 4.963416 0.000000 4.970577 2.348573 4.991391 4.089447 4.174766 5.540723 6.194440 5.871043 5.909600 5.549153 6.240141 2.771595 3.797854 3.953457 4.351829 2.174381 3.498572 3.438013 1.093226 3.925358 2.175914 3.422348 6.221116 6.251987 7.260856 6.979273 5.687420 4.974921 6.742892 6.186293 4.500822 7.305066 6.325813 3.627135 3.657440 4.696375 4.944004 5.187461 4.342465 0.000000 2.924926 5.910498 4.904586 8.115510 5.982102 6.768629 8.155783 6.271069 8.320173 6.468815 7.926633 4.724295 5.259686 5.067436 6.757480 3.451516 6.997202 2.181996 3.925825 1.093713 3.447941 2.178182 7.006587 8.638238 8.849052 7.080877 5.320072 7.929433 9.413399 6.468981 5.813837 8.633335 8.269606 6.330815 5.034272 5.147596 7.395531 7.300246 2.511738 5.019044 0.000000 2.923342 4.792688 6.534882 6.571027 6.093688 7.263785 8.057340 7.105209 7.577581 6.538525 7.448784 4.747883 5.678723 5.769848 6.587304 3.449906 5.957944 3.924491 2.184104 3.447839 1.093799 2.176288 7.983247 8.350568 9.037772 8.170027 6.717408 6.729417 8.447508 6.791584 5.456541 8.480753 7.321847 5.705437 5.263240 6.369601 7.093720 7.460309 5.019835 2.516276 4.346529 0.000000 0.3008875 0.1706541 0.1314485 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 257 257 257 257 257 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13675 LenP2D= 43055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.44D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 252 252 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1398.50013157940 -1398.41990975698 0.080221822429 -1398.78352704710 -0.363617290124 -1398.83612571211 -0.052598665008 -1399.00080212097 -0.164676408860 -1399.00540945396 -0.004607332997 -1399.00640903322 -0.000999579256 -1399.00669040989 -0.000281376669 -1399.00671003046 -0.000019620570 -1399.00670773308 0.000002297383 -1399.00671161872 -0.000003885644 -1399.00670923564 0.000002383074 -1399.00671252219 -0.000003286548 -1399.00671262995 -0.000000107754 -1399.00671263617 -0.000000006226 -1399.00671263627 -0.000000000099 -1399.00671263633 -0.000000000058 -1399.00671263637 -0.000000000040 -1399.00671264 18 1.394689888401e+03 -7.284048146920e+03 2.489410729981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.82008849e-01 -6.82605206e-01 4.71542403e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013992135 -0.043250571 -0.004894043 -0.016324383 -0.012731490 -0.041419876 -0.001436082 0.029596814 0.049458877 0.004137760 0.014232803 -0.032237738 0.015081129 -0.000013401 0.005378899 -0.006783563 0.012601785 0.007515939 0.000244439 0.001811127 -0.004142272 -0.005248885 -0.004027666 0.004896410 -0.003040517 0.001727265 -0.002612135 -0.001278855 -0.002436615 0.001594550 -0.003189622 -0.003748557 -0.002446567 0.002931629 -0.023448890 0.018190376 0.012927259 -0.012033106 0.019128790 -0.029692306 -0.016356810 -0.036972915 0.006491186 -0.003764459 0.010392512 0.008655295 0.013492833 -0.008760623 0.021123915 0.017891018 0.011469171 0.000333732 0.001704207 0.007051043 0.001007025 0.000171668 -0.008128652 -0.002463800 -0.003162064 0.011986876 -0.000303791 -0.004638051 -0.010070194 0.008859902 0.027056826 0.001785626 0.003486632 0.003923393 0.004219344 0.005146764 0.004799899 -0.001739325 -0.003954431 0.003815077 0.003419866 -0.004428821 0.005362748 0.002770172 0.005008624 0.000604418 0.004938421 0.005787820 -0.005648231 -0.004709225 -0.001783745 0.002304406 -0.006482288 -0.003369142 -0.004651886 0.004357111 0.005638034 -0.005726337 -0.002016898 -0.006118518 0.004644558 0.002238335 -0.004000462 -0.005108914 -0.003915105 0.003128338 -0.002894013 -0.004838904 -0.000612643 -0.005798529 -0.002366995 -0.006891527 0.000210905 0.002219930 0.004711480 0.006326255 -0.001141255 0.000114140 0.006168095 0.003287721 -0.000045793 0.003229903 0.005358966 0.002623743 0.006046290 -0.001799181 -0.001836729 -0.004322128 0.003123954 -0.000643096 -0.003960577 -0.004088695 0.049458877 0.011683980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1399.03558112237 -1399.03559523518 -0.000014112811 -1399.03559360091 0.000001634266 -1399.03554692101 0.000046679905 -1399.03554900863 -0.000002087620 -1399.03554656821 0.000002440417 -1399.03555010656 -0.000003538351 -1399.03555017538 -0.000000068818 -1399.03555017704 -0.000000001663 -1399.03555017730 -0.000000000254 -1399.03555017723 0.000000000067 -1399.03555018 11 1.393094409145e+03 -7.178995910578e+03 2.438068249375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.705773 -18.823131 -18.779256 -18.747005 -14.035652 -10.046266 -10.012036 -10.000217 -9.973578 -9.945613 -9.938176 -9.936790 -9.927573 -9.927443 -9.927436 -9.924412 -9.923417 -9.905143 -9.901645 -9.895774 -9.895363 -9.893950 -9.184794 -7.010525 -6.996864 -6.996484 -1.022990 -0.965729 -0.952301 -0.857613 -0.816606 -0.776180 -0.754112 -0.749609 -0.715037 -0.696857 -0.679826 -0.676412 -0.650821 -0.595996 -0.577542 -0.564514 -0.558311 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22.663550 22.674839 22.683852 22.688479 22.768028 31.514585 41.504272 41.549540 41.578239 217.703972 137.016894 29.115356 29.116745 29.117353 22.044456 15.957220 15.955870 15.957361 15.956571 15.959675 15.953930 15.955599 15.954594 15.954710 15.956100 15.954541 15.954283 15.957409 15.958454 15.958561 15.957477 15.958297 21.398079 20.479099 20.497481 20.497568 2.449699 2.542151 2.647595 2.075576 1.827687 2.163268 1.493434 1.616100 1.842162 1.620226 1.548763 1.404856 1.923157 1.508026 1.524585 1.597880 1.383806 1.503698 1.766836 1.658571 1.309861 1.228813 1.382347 1.183294 1.232397 1.296484 1.551429 1.417005 1.749972 1.111776 1.535615 1.118685 1.187571 1.539032 1.436011 1.903677 1.960111 1.436028 1.292118 1.378928 1.378830 1.172704 1.333207 1.655028 1.494652 1.566106 1.841339 1.203915 1.788761 2.280115 1.218652 1.440790 2.329768 1.357302 1.349012 2.203966 1.916932 1.881355 2.241851 2.179258 1.712476 1.419711 2.097106 2.665386 2.281176 1.492522 1.606690 1.336929 1.351999 1.368938 1.159205 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3.015733 3.032121 3.027121 3.038022 3.088746 3.071228 3.070925 2.656358 2.918390 2.940409 2.668725 3.124204 2.804890 2.718999 2.893017 2.783570 2.799361 2.876659 2.872553 2.694618 2.702914 2.802619 3.042624 2.907821 2.791431 2.940340 2.892546 3.023406 2.918120 3.050824 3.839967 5.036939 5.262947 5.465976 16.519213 16.515377 16.580572 34.859066 57.408264 57.404153 57.418148 57.408778 57.401185 57.406414 57.406942 57.411545 57.412619 57.405735 57.380927 57.372170 57.378212 57.386097 57.396302 57.397964 57.383582 80.072874 105.847147 105.840322 105.841119 561.917522 1.393094409145D+03 PT8010S Thu May 4 17:32:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.004455 -0.230639 -0.219477 -0.177426 -0.366435 -0.057801 -0.458673 -0.422085 -0.426949 -0.422580 -0.384350 0.028849 -0.531586 0.188518 -0.578999 0.440731 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6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22402 0.97458 1.01041 1.08776 0.92813 1.80221 1.78200 1.80334 0.22792 0.22892 0.22724 0.91026 0.65927 0.93104 0.97732 0.56831 0.97011 1.13244 0.85920 0.94790 0.93595 1.18689 1.13194 1.08156 0.39285 0.33085 0.29845 1.13251 0.85918 0.96928 0.87004 1.25702 1.09616 1.02637 0.43870 0.40741 0.21918 1.13255 0.85912 0.98273 0.84086 1.16171 1.10593 1.10602 0.39391 0.34429 0.24986 1.15917 0.83107 0.82440 0.72996 0.99723 1.11431 0.99818 0.18565 0.39080 0.15686 1.17438 0.81413 0.73147 0.59187 0.78839 0.87925 0.91493 0.02802 0.04479 0.07276 1.17428 0.81421 0.72088 0.65437 0.91243 0.88438 0.86638 0.18914 0.15081 0.08678 1.17430 0.81421 0.72338 0.63897 0.88751 0.88233 0.88917 0.14072 0.12745 0.14533 1.17430 0.81427 0.72232 0.62495 0.88559 0.88821 0.87985 0.14944 0.13504 0.14074 1.17429 0.81428 0.72224 0.62740 0.90466 0.88565 0.86667 0.17430 0.14057 0.08907 1.17430 0.81428 0.72295 0.62313 0.88108 0.87518 0.89654 0.14789 0.10141 0.14101 1.17449 0.81361 0.73427 0.65228 0.91152 0.90028 0.69554 0.05035 0.03896 -0.01168 1.17426 0.81418 0.72451 0.65755 0.85653 0.87805 0.93931 0.11320 0.11430 0.22425 1.17451 0.81399 0.78359 0.27821 0.85818 0.77255 0.86135 0.08001 0.15234 0.04286 1.17422 0.81421 0.72679 0.64970 0.93382 0.90891 0.85237 0.24695 0.14040 0.09098 1.17437 0.81385 0.75142 0.42897 0.79240 0.87391 0.92781 0.22634 -0.17380 -0.20784 1.17471 0.81393 0.80661 0.27019 0.76119 0.74955 0.90251 0.14787 0.11961 0.07706 1.17437 0.81401 0.75223 0.56258 0.75750 0.91866 0.94088 0.22266 0.03974 0.17513 1.17438 0.81402 0.75106 0.56692 0.75678 0.91376 0.94283 0.23586 0.03828 0.19739 1.17438 0.81407 0.75243 0.53098 0.77182 0.91874 0.92676 0.23301 0.02442 0.07678 1.17438 0.81408 0.75279 0.52577 0.77187 0.91909 0.92579 0.22745 0.02482 0.06208 1.17452 0.81398 0.75124 0.65113 0.82455 0.74862 0.95620 0.24646 -0.04294 -0.01123 0.51471 0.23409 0.51318 0.26825 0.51235 0.28367 0.51274 0.28979 0.51319 0.24586 0.51504 0.29251 0.51442 0.27333 0.51460 0.27886 0.51304 0.28050 0.51333 0.29323 0.51499 0.27927 0.48585 0.16155 0.51187 0.23865 0.50697 0.21086 0.50709 0.22324 0.50447 0.22636 0.50946 0.21046 0.51108 0.20615 0.51124 0.23166 0.51131 0.23160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.056660 -0.298022 -0.275845 -0.176982 -0.387637 -0.039994 -0.453671 -0.423377 -0.414711 -0.399125 -0.377774 0.040391 -0.496145 0.182423 -0.538341 0.392576 0.176772 -0.357753 -0.391284 -0.223396 -0.198113 -0.112529 0.251202 0.218573 0.203987 0.197469 0.240943 0.192447 0.212253 0.206540 0.206463 0.193434 0.205745 0.352607 0.249486 0.282171 0.269675 0.269164 0.280084 0.282767 0.257094 0.257090 0.00000 -4.05801889e-01 6.21436038e-01 2.88343450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0314 1.5795 0.7329 2.0238 -125.5709 -147.8664 -146.4786 -4.5135 8.0034 5.6969 14.4011 -7.8945 -6.5066 -4.5135 8.0034 5.6969 20.5967 249.0259 -19.0208 -18.7180 78.9501 13.6839 -11.4296 7.5593 5.8015 22.6184 -3912.6838 -6468.2134 -1287.6395 618.3200 -12.9052 633.9091 361.8969 15.4602 295.1608 -1692.4593 -921.1424 -1181.1613 155.5720 22.7666 130.8631 0 -1399.0355502 9.843E-9 5.975E-5 10.7068531,-5.8693342,-4.8375189,-3.3557032,5.9503247,4.2355037 C01 [X(C17H20Cl1N1O3)] -0.4058019 0.621436 0.2883435 @ 0.000003455 -0.000028278 -0.000017165 -0.000073791 0.000127820 0.000024240 0.000029339 -0.000061142 -0.000155372 -0.000065065 0.000013870 0.000212955 -0.000020323 -0.000230572 -0.000005543 -0.000057873 -0.000018101 0.000009471 0.000011894 -0.000070771 0.000018524 0.000065275 0.000024296 0.000009304 0.000021865 -0.000001924 -0.000001880 0.000001969 -0.000011089 0.000027517 0.000011816 0.000035194 -0.000016933 0.000016347 -0.000183340 -0.000025301 0.000011018 -0.000006841 -0.000018810 -0.000027628 0.000155312 0.000122215 -0.000098551 0.000103812 -0.000103843 0.000063250 0.000059135 -0.000081418 0.000180355 -0.000216205 -0.000123585 0.000017280 0.000011274 0.000051841 -0.000037224 0.000079585 0.000063997 -0.000010480 -0.000009054 0.000005937 -0.000007434 -0.000053327 0.000018033 0.000025626 0.000106519 -0.000058884 -0.000020572 0.000052379 -0.000010036 -0.000024070 -0.000008839 0.000021881 0.000003616 -0.000003865 0.000008980 0.000002512 -0.000024392 0.000003290 -0.000023983 0.000016628 -0.000033035 -0.000034815 0.000017675 0.000023642 0.000002693 -0.000003911 0.000017521 0.000018387 0.000005200 -0.000004963 -0.000020302 0.000025031 0.000000053 0.000022372 -0.000017227 -0.000000107 -0.000001400 0.000006342 0.000029160 0.000013763 0.000080412 -0.000010574 -0.000005749 0.000049196 0.000034402 0.000010203 -0.000013779 0.000002196 -0.000030119 -0.000017226 -0.000012954 0.000008611 -0.000007377 0.000033718 -0.000004479 -0.000008960 -0.000026226 0.000005185 -0.000003366 -0.000012130 0.000012473 0.000013344 -0.000026215 0.000004558 0.000016561 0.000006095 301.6397999999998 AuxInfo=1/0/N:11,9,10,7,8,18,19,20,21,15,13,16,22,6,17,14,12,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:42ClOO1O1NCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2;s12;s3s5s12;s13;s12;s2s4s15;s16;s16;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000037022 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H20ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.6397999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,18,19,20,21,15,13,16,22,6,17,14,12,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:42ClOO1O1NCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2;s12;s3s5s12;s13;s12;s2s4s15;s16;s16;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6995.inp" -scrdir="/scratch/" chk=000037022-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000037022 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000394 0.000120 0.066991 0.026333 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.313329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1948.7977149560 268 620 268 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6397999999998 AuxInfo=1/0/N:11,9,10,7,8,18,19,20,21,15,13,16,22,6,17,14,12,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:42ClOO1O1NCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2;s12;s3s5s12;s13;s12;s2s4s15;s16;s16;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.822217 0.000000 7.157286 3.656508 0.000000 8.894203 2.322875 5.370061 0.000000 7.470673 2.673518 2.337337 4.270793 0.000000 8.395326 4.136904 2.893864 5.492732 1.483978 0.000000 9.508431 4.718276 4.333010 5.567521 2.481121 1.547537 0.000000 7.835868 5.027872 3.404581 6.726161 2.503914 1.554914 2.558886 0.000000 9.212599 4.911355 5.272266 5.817644 3.112320 2.578668 1.550366 2.991772 0.000000 7.459935 5.188801 4.524657 6.915891 3.112811 2.573067 2.987368 1.546087 2.556093 0.000000 8.722683 5.692410 5.561465 7.002244 3.711359 3.006262 2.559713 2.554417 1.548279 1.547954 0.000000 6.164304 1.500232 2.463467 3.569458 2.476015 3.886450 4.913477 4.571000 5.350244 5.016889 5.871141 0.000000 6.914874 2.415089 2.949997 3.638612 3.668718 4.962395 5.979006 5.802302 6.634708 6.455908 7.284211 1.558088 0.000000 6.872904 2.488365 1.272181 4.328715 1.367024 2.499626 3.751600 3.241431 4.470156 4.033016 4.922536 1.564021 2.566540 0.000000 8.218523 2.407524 3.784474 2.513182 3.904304 5.150716 5.827710 6.303793 6.531939 6.940540 7.474438 2.435409 1.542295 3.207455 0.000000 4.636744 2.465866 3.193673 4.694419 3.351668 4.644651 5.763954 4.862894 5.927861 5.035511 6.109864 1.528105 2.586967 2.535730 3.767226 0.000000 8.020321 1.430267 4.256172 1.237188 3.499919 4.840780 5.243862 5.996797 5.641348 6.327562 6.665748 2.399048 2.431743 3.267949 1.529651 3.628228 0.000000 4.108014 3.793420 3.156452 5.994549 4.052028 5.083669 6.416996 5.000743 6.694747 5.334099 6.637516 2.543385 3.231719 3.044790 4.665170 1.418991 4.852873 0.000000 4.109727 2.763700 4.522397 4.810228 4.142203 5.452726 6.344106 5.592035 6.175880 5.380030 6.316131 2.565986 3.607702 3.680038 4.524200 1.415694 3.993744 2.448198 0.000000 2.795372 4.919764 4.461869 7.128672 5.240932 6.180843 7.487853 5.827970 7.579853 5.929049 7.303674 3.847864 4.520786 4.377607 5.957241 2.457602 6.051715 1.411342 2.832140 0.000000 2.794710 4.175030 5.518850 6.162767 5.312427 6.490262 7.426350 6.345601 7.124465 5.970989 7.012069 3.864030 4.799250 4.844204 5.848457 2.456114 5.385429 2.830724 1.413478 2.459812 0.000000 1.825014 5.048338 5.472097 7.177442 5.755779 6.789086 7.922168 6.434265 7.756012 6.211644 7.462416 4.339374 5.147903 5.103035 6.435591 2.811730 6.249741 2.427774 2.428975 1.408476 1.407006 0.000000 8.939030 4.600834 2.593975 5.813378 2.084415 1.106244 2.190185 2.174460 3.529068 3.511422 3.981794 4.147861 4.930792 2.631355 5.096887 5.053888 5.091673 5.337366 6.058568 6.518976 7.125387 7.305436 0.000000 10.002359 4.482587 4.521601 4.890709 2.683755 2.188618 1.107238 3.518588 2.201399 3.992943 3.524193 4.869008 5.743069 3.862661 5.317644 5.941877 4.716764 6.734713 6.524568 7.908876 7.731218 8.332222 2.550498 0.000000 10.323006 5.783514 4.926070 6.574385 3.413266 2.157165 1.107610 2.827798 2.175953 3.393717 2.832917 5.868258 6.864586 4.573437 6.722914 6.704120 6.255828 7.223560 7.351590 8.271166 8.384879 8.784556 2.446465 1.779872 0.000000 8.747445 6.050682 4.103765 7.617602 3.434446 2.168278 2.835821 1.109039 3.398782 2.183582 2.832712 5.576591 6.707724 4.152551 7.156625 5.920075 6.924211 5.953230 6.691184 6.747061 7.409983 7.419671 2.436428 3.841958 2.653802 0.000000 7.119276 5.007737 2.845069 6.923957 2.701635 2.181436 3.507501 1.105304 3.995037 2.201562 3.521427 4.246836 5.407428 2.954241 6.153971 4.347925 6.037134 4.212822 5.215872 4.987993 5.864136 5.747631 2.508727 4.344764 3.825589 1.779809 0.000000 8.608211 4.105970 5.180818 5.002351 2.870850 2.903405 2.200269 3.437220 1.110881 2.855489 2.182812 4.755591 6.080295 4.176056 5.947822 5.288625 4.889214 6.223130 5.366029 7.090400 6.348684 7.127713 3.921305 2.525137 3.100970 4.108214 4.266274 0.000000 10.207080 5.706664 6.274404 6.271062 4.101260 3.524843 2.183246 3.988339 1.106566 3.517314 2.194346 6.299796 7.521420 5.468260 7.253477 6.941554 6.285533 7.769543 7.114456 8.655343 8.070610 8.774993 4.349701 2.535163 2.482826 4.212447 5.035970 1.769183 0.000000 7.358756 6.105760 5.190723 7.944201 4.104001 3.526678 3.993220 2.184482 3.516859 1.106534 2.192544 5.810534 7.250599 4.856462 7.873976 5.606027 7.312239 5.692358 5.898847 6.065890 6.261052 6.329563 4.337533 5.041355 4.222484 2.503587 2.541906 3.859079 4.360400 0.000000 6.575356 4.423877 4.334558 6.282396 2.833420 2.863486 3.399593 2.182412 2.839809 1.109267 2.183712 4.323169 5.841057 3.638894 6.385275 4.174993 5.678710 4.607309 4.352551 5.154467 4.927262 5.285669 3.870102 4.227594 4.075217 3.096854 2.513893 2.690613 3.853771 1.775636 0.000000 9.577424 6.636812 6.079285 7.875925 4.428797 3.405314 2.840546 2.829171 2.179819 2.180712 1.109946 6.725471 8.073914 5.614961 8.248573 7.019438 7.536654 7.431815 7.330236 8.101763 8.008850 8.358895 4.185915 3.852214 2.663453 2.655511 3.843624 3.092564 2.496714 2.504127 3.095000 0.000000 8.696940 6.111766 6.419156 7.389719 4.493094 4.015310 3.518842 3.515744 2.190682 2.193388 1.106872 6.427611 7.906011 5.678869 8.100194 6.504617 7.147273 7.091657 6.476542 7.611588 7.039627 7.574640 5.037962 4.365936 3.841068 3.841897 4.367784 2.489661 2.541562 2.536009 2.507319 1.780039 0.000000 7.445192 2.183700 3.224211 3.669062 1.024277 2.183521 2.629340 3.127240 2.832190 3.280962 3.621320 2.556749 3.847526 2.052966 3.888383 3.377417 3.091917 4.359899 3.840490 5.468140 5.062888 5.741711 2.958303 2.685009 3.705080 4.090152 3.462701 2.253575 3.745349 4.322758 2.791351 4.496230 4.214008 0.000000 6.454137 2.898872 3.842862 4.040954 4.576126 5.927405 6.949398 6.644974 7.473445 7.170630 8.056741 2.186714 1.103036 3.477523 2.191772 2.640800 2.940274 3.218911 3.418241 4.289230 4.442478 4.783135 5.965616 6.738502 7.871782 7.596389 6.177102 6.827447 8.368075 7.900576 6.446029 8.905805 8.587387 4.645900 0.000000 7.206112 3.335840 2.496190 4.559745 3.893316 4.971188 6.139251 5.741982 6.978959 6.613535 7.542872 2.193237 1.100576 2.624823 2.227519 3.089714 3.364980 3.288887 4.328175 4.602253 5.398776 5.487948 4.725185 5.964077 6.901827 6.539718 5.228265 6.577579 7.899672 7.346205 6.131841 8.226235 8.266874 4.330214 1.796161 0.000000 8.753448 3.257661 4.779296 2.797433 4.999541 6.238879 6.857209 7.404472 7.542383 8.023493 8.531244 3.383109 2.235791 4.285327 1.101059 4.543080 2.168701 5.404942 5.170582 6.613788 6.424234 7.032945 6.150476 6.272935 7.743366 8.251360 7.235938 6.916521 8.210803 8.954245 7.434800 9.317522 9.124406 4.928634 2.449458 2.845511 0.000000 8.990545 3.012896 3.582640 2.935737 3.761336 4.773947 5.386388 6.061082 6.306278 6.873655 7.324407 2.953280 2.210181 3.181915 1.106568 4.424710 2.146203 5.202062 5.326423 6.571501 6.672404 7.182761 4.536348 4.789982 6.169709 6.789897 5.987182 5.881504 6.976006 7.839730 6.483703 7.983848 8.058537 3.907344 3.086130 2.458506 1.780802 0.000000 4.968970 4.183545 2.507662 6.281555 4.007500 4.868763 6.316535 4.820160 6.828341 5.456672 6.793621 2.736939 3.149579 2.833541 4.615032 2.180891 5.075244 1.095478 3.440576 2.173667 3.926083 3.422304 4.902756 6.627849 7.018695 5.657570 3.932620 6.500103 7.911991 5.818859 4.918028 7.471656 7.391646 4.544764 3.333641 2.840936 5.379111 4.963417 0.000000 4.970577 2.348574 4.991391 4.089447 4.174766 5.540723 6.194440 5.871042 5.909600 5.549152 6.240141 2.771595 3.797854 3.953457 4.351829 2.174381 3.498572 3.438013 1.093226 3.925357 2.175914 3.422348 6.221117 6.251987 7.260856 6.979273 5.687419 4.974921 6.742892 6.186293 4.500822 7.305066 6.325813 3.627135 3.657441 4.696375 4.944005 5.187461 4.342465 0.000000 2.924926 5.910498 4.904586 8.115509 5.982102 6.768629 8.155783 6.271068 8.320172 6.468815 7.926633 4.724294 5.259686 5.067435 6.757481 3.451515 6.997202 2.181996 3.925824 1.093713 3.447941 2.178182 7.006587 8.638238 8.849051 7.080877 5.320072 7.929432 9.413399 6.468981 5.813837 8.633335 8.269606 6.330814 5.034272 5.147596 7.395531 7.300246 2.511737 5.019044 0.000000 2.923342 4.792688 6.534881 6.571026 6.093687 7.263785 8.057340 7.105208 7.577581 6.538525 7.448785 4.747882 5.678722 5.769848 6.587303 3.449905 5.957944 3.924491 2.184104 3.447838 1.093799 2.176288 7.983246 8.350568 9.037772 8.170027 6.717408 6.729417 8.447508 6.791585 5.456541 8.480753 7.321848 5.705438 5.263240 6.369600 7.093719 7.460309 5.019835 2.516276 4.346528 0.000000 C17H20ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.6397999999998 AuxInfo=1/0/N:11,9,10,7,8,18,19,20,21,15,13,16,22,6,17,14,12,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,16.3,20.1,21.1/rA:42ClOO1O1NCCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s2;s12;s3s5s12;s13;s12;s2s4s15;s16;s16;s18;s19;s1s20s21;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s13;s13;s15;s15;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3008875 0.1706541 0.1314485 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78336 LenC2= 13675 LenP2D= 43055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.44D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 251 253 253 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1398.55442816634 -1398.36371444647 0.190713719875 -1398.79637780772 -0.432663361259 -1398.79689631400 -0.000518506276 -1398.96924833184 -0.172352017837 -1399.03428580014 -0.065037468307 -1399.03514549486 -0.000859694712 -1399.03560201245 -0.000456517597 -1399.03563532539 -0.000033312938 -1399.03563634620 -0.000001020809 -1399.03535504742 0.000281298784 -1399.03535852462 -0.000003477202 -1399.03535539201 0.000003132606 -1399.03535944581 -0.000004053797 -1399.03535957838 -0.000000132572 -1399.03535958177 -0.000000003388 -1399.03535958255 -0.000000000784 -1399.03535958268 -0.000000000121 -1399.03535958263 0.000000000045 -1399.03535958 19 1.393095181270e+03 -7.178996351958e+03 2.438068096150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 3.07D+02 6.28D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.03D+02 2.17D+00. 126 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 4.58D-01 1.17D-01. 126 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.83D-04 2.78D-03. 85 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 9.86D-08 2.29D-05. 9 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.06D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.08D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 600 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.382 -32.975 188.491 3.656 -2.215 181.351 363.648 -74.873 291.897 13.142 -14.168 385.752 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6743.900S Thu May 4 18:00:41 2017 -100.70578 -18.82314 -18.77927 -18.74701 -14.03566 -10.04628 -10.01204 -10.00023 -9.97358 -9.94560 -9.93817 -9.93678 -9.92757 -9.92744 -9.92743 -9.92441 -9.92341 -9.90513 -9.90162 -9.89575 -9.89534 -9.89394 -9.18480 -7.01053 -6.99688 -6.99650 -1.02300 -0.96573 -0.95231 -0.85762 -0.81661 -0.77618 -0.75408 -0.74960 -0.71504 -0.69685 -0.67983 -0.67643 -0.65082 -0.59600 -0.57754 -0.56451 -0.55831 -0.54695 -0.54184 -0.52058 -0.50675 -0.48812 -0.48456 -0.44571 -0.43603 -0.43131 -0.42649 -0.42087 -0.41650 -0.40587 -0.40164 -0.39773 -0.39431 -0.38470 -0.37889 -0.37244 -0.36551 -0.35888 -0.35247 -0.34285 -0.34094 -0.33912 -0.33776 -0.33185 -0.32449 -0.31941 -0.31709 -0.30661 -0.29209 -0.28541 -0.28281 -0.27313 -0.27151 -0.26817 -0.24641 -0.24327 -0.23090 -0.22532 -0.21181 -0.06498 -0.05895 -0.05739 -0.03468 -0.01745 0.03018 0.05812 0.07436 0.07702 0.08370 0.08956 0.09391 0.09973 0.10175 0.10761 0.10826 0.11211 0.11806 0.12081 0.12566 0.13931 0.14613 0.14749 0.15016 0.16112 0.16268 0.17326 0.17469 0.17717 0.17822 0.18402 0.18613 0.19172 0.19767 0.20084 0.20425 0.20837 0.21064 0.21365 0.22755 0.23064 0.23509 0.24479 0.25037 0.25724 0.26336 0.26879 0.27393 0.28557 0.28883 0.29394 0.29623 0.29871 0.30089 0.31137 0.31415 0.32444 0.33259 0.33858 0.34052 0.34828 0.34891 0.35695 0.35832 0.37464 0.37519 0.38214 0.38600 0.39299 0.39994 0.40245 0.40630 0.41300 0.42298 0.43353 0.43908 0.44401 0.44936 0.45412 0.46152 0.46937 0.47791 0.48199 0.48938 0.49264 0.50475 0.51024 0.51892 0.53341 0.54209 0.55749 0.57955 0.58415 0.60598 0.62222 0.62659 0.64507 0.65099 0.66539 0.67943 0.68977 0.69213 0.71778 0.73035 0.74420 0.75306 0.78224 0.78851 0.80166 0.80869 0.81809 0.82537 0.84408 0.84476 0.87551 0.89091 0.89786 0.90588 0.91717 0.93116 0.94737 0.96273 0.96639 0.98082 0.98790 1.01280 1.02309 1.03204 1.04895 1.05842 1.07755 1.08936 1.10081 1.10586 1.11527 1.11722 1.13967 1.14967 1.16033 1.17410 1.19023 1.19923 1.21281 1.21445 1.25180 1.26567 1.30548 1.32741 1.35977 1.37294 1.40527 1.42677 1.47119 1.54622 1.64047 1.75769 1.78560 5.87243 5.90374 5.90779 8.80262 22.27894 22.40050 22.45527 22.47628 22.54529 22.54831 22.55988 22.58556 22.60041 22.61892 22.63946 22.65053 22.66357 22.67485 22.68385 22.68848 22.76803 31.51458 41.50426 41.54953 41.57824 217.70396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.056688 -0.297930 -0.275907 -0.176947 -0.387831 -0.039103 -0.454425 -0.423055 -0.414181 -0.399434 -0.377748 0.039784 -0.496111 0.182707 -0.537997 0.392712 0.176649 -0.357436 -0.391255 -0.223492 -0.198120 -0.112508 0.251151 0.218656 0.203978 0.197300 0.240862 0.192294 0.212203 0.206560 0.206476 0.193374 0.205739 0.352569 0.249465 0.282171 0.269619 0.269071 0.279843 0.282788 0.257123 0.257074 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O O N C C C C C C C C C C C C C C C C C -0.056688 -0.297930 -0.275907 -0.176947 -0.035262 0.212048 -0.031791 0.015108 -0.009684 0.013602 0.021365 0.039784 0.035524 0.182707 0.000693 0.392712 0.176649 -0.077593 -0.108467 0.033631 0.058955 -0.112508 0.00000 -7.03781777e-01 -1.29296753e-01 3.49771823e-01 2.30381699e+02 -3.29751007e+01 1.88491330e+02 3.65557910e+00 -2.21473968e+00 1.81351217e+02 -47.4614 -3.4691 -0.0006 0.0014 0.0017 3.8948 4.4146 21.9595 33.6500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -44.2613 21.8324 33.3349 48.2483 58.9319 77.7103 79.0280 111.3814 120.5637 147.0060 183.9361 217.1154 223.0713 229.3664 255.8574 285.6406 320.6424 328.5680 363.8034 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