Gaussian 09 GINC-KIMIK2077 CBGUSER 000045618 EM64L-G09RevD.01 14-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 359.12149999999974 0 1 AuxInfo=1/0/N:16,18,17,19,20,22,21,23,11,7,8,13,9,10,14,15,24,25,12,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3/rA:47ClClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s7;s3s8;s6;s4;s4s11;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10357.inp" -scrdir="/scratch/" chk=000045618.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 000045618 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 35 35 16 16 14 14 12 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 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 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 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 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 12 13 6 7 8 11 34 9 26 27 10 28 29 30 31 32 33 13 35 36 14 15 37 38 39 16 18 17 19 20 40 21 41 22 42 23 43 24 44 25 45 24 46 25 47 1.721 1.721 1.4287 1.4288 1.4211 1.4216 1.4346 1.4693 1.4682 1.4538 1.0201 1.5269 1.0983 1.0933 1.5269 1.0967 1.0987 1.0948 1.097 1.0969 1.0946 1.5204 1.0944 1.0981 1.5146 1.5165 1.1002 1.0981 1.0924 1.3834 1.3836 1.3824 1.3827 1.395 1.0857 1.3949 1.0857 1.3948 1.0861 1.3948 1.0857 1.395 1.087 1.3948 1.087 1.3947 1.0871 1.395 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|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 A83 A84 A85 A86 9 12 6 6 7 5 5 11 5 5 5 9 9 26 5 5 5 10 10 28 3 3 3 7 7 30 3 3 3 8 8 32 6 6 6 13 13 35 4 4 4 14 14 15 4 4 4 11 11 38 12 12 16 12 12 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 1 1 20 2 2 21 3 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 13 7 8 8 11 34 34 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 35 36 35 36 36 14 15 37 15 37 37 11 38 39 38 39 39 16 18 18 17 19 19 20 40 40 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 24 46 46 25 47 47 20 22 22 21 23 23 110.933 111.5193 109.3207 108.5503 110.1908 107.9887 109.2616 109.1546 109.3526 111.0848 113.3925 109.5926 104.2649 108.9048 109.395 110.5611 110.6415 108.9098 109.2766 108.0191 110.3679 107.6006 109.4395 109.9604 111.752 107.5936 110.3735 109.483 107.6766 111.6731 109.8997 107.6143 110.6751 113.4895 111.7869 103.843 109.361 107.3134 110.097 111.762 106.0358 112.9069 108.7317 106.9807 108.7426 108.7095 114.4659 109.0486 108.2944 107.4733 119.175 119.1592 121.6658 119.1137 119.0924 121.7939 119.1638 121.5347 119.3006 119.0989 121.6115 119.2888 119.1639 122.4881 118.3182 119.1048 122.0779 118.8146 119.9999 119.2005 120.7995 120.0099 119.1885 120.8016 120.009 119.2002 120.7894 120.0016 119.2047 120.7936 119.9945 120.0078 119.9977 120.0031 120.0059 119.991 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 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 10 10 10 9 9 9 13 13 13 12 12 12 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 34 34 34 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 35 35 35 36 36 36 4 4 15 15 37 37 4 4 14 14 37 37 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 14 14 40 40 15 15 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 47 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 12 12 12 13 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 7 30 31 8 32 33 14 15 37 11 38 39 11 34 11 34 9 26 27 9 26 27 10 28 29 10 28 29 13 35 36 13 35 36 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 4 38 39 4 38 39 4 38 39 16 18 16 18 16 18 17 19 17 19 17 19 20 40 20 40 22 42 22 42 21 41 21 41 23 43 23 43 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 1 22 1 22 2 23 2 23 1 20 1 20 2 21 2 21 59.644 179.6305 -63.7388 -59.6044 63.7124 -179.5669 59.9964 -173.6803 -57.4531 -179.9988 61.395 -58.7627 60.8105 179.4242 -178.9616 -60.3479 176.7213 55.6347 -67.3989 57.5036 -63.5829 173.3834 -177.1719 62.8936 -56.733 -57.4862 -177.4207 62.9527 178.4462 -65.2684 56.276 59.7642 176.0497 -62.4059 -58.1633 -176.718 63.8662 63.8246 -54.73 -174.1459 -179.73 61.7154 -57.7005 58.1232 -63.9115 176.7373 179.066 57.0312 -62.3199 -63.1454 174.8198 55.4687 179.2573 -62.3501 54.3113 57.1332 175.5258 -67.8128 -57.1635 61.2291 177.8905 -150.0687 30.0051 84.2555 -95.6707 -34.3042 145.7696 149.9285 -30.0065 -85.2976 94.7674 34.277 -145.658 -179.9291 0.4279 -0.0049 -179.6478 179.9394 1.9596 0.0151 -177.9647 -179.9427 -0.2683 -0.0095 179.665 179.9423 -0.6645 0.009 179.4022 -0.0049 -179.9319 179.6461 -0.2809 0.0075 179.9158 -179.6746 0.2337 -0.0155 -179.5775 178.0488 -1.5131 -0.0066 179.8746 -179.4198 0.4615 179.9516 0.0043 -0.1227 179.9301 179.9445 -0.0053 0.0377 -179.9121 -179.9412 0.006 -0.3864 179.5609 -179.9449 0.0049 0.1758 -179.8744 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-06 266 282 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 47 47 47 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= 20503 NPrTT= 102064 LenC2= 15958 LenP2D= 48402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.95D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00314 0.00497 0.00699 0.00761 0.00872 0.01051 0.01216 0.01425 0.01495 0.01599 0.01759 0.02096 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02164 0.02186 0.02193 0.02208 0.02215 0.02238 0.02251 0.02263 0.02290 0.02338 0.02777 0.03376 0.04527 0.04663 0.05014 0.05269 0.05576 0.05688 0.05754 0.05774 0.05838 0.05949 0.06372 0.06398 0.06578 0.08600 0.08810 0.08838 0.08914 0.09016 0.09279 0.10896 0.11040 0.11532 0.11635 0.12166 0.12968 0.13320 0.13846 0.15480 0.15705 0.15973 0.15991 0.15994 0.16001 0.16003 0.16013 0.16030 0.16231 0.18981 0.19709 0.20558 0.20910 0.21196 0.21974 0.22019 0.22218 0.22657 0.23018 0.23223 0.23504 0.24104 0.25003 0.25010 0.25092 0.25823 0.26587 0.28415 0.28686 0.29871 0.30433 0.31510 0.32557 0.33482 0.33587 0.33730 0.33844 0.33903 0.33998 0.34052 0.34070 0.34129 0.34292 0.34314 0.34337 0.34387 0.34629 0.34700 0.35158 0.35164 0.35167 0.35242 0.35259 0.35304 0.35321 0.35411 0.35690 0.38167 0.39062 0.39940 0.41011 0.42088 0.42467 0.42525 0.43140 0.43251 0.44733 0.45774 0.46470 0.46511 0.46586 0.47342 0.47790 0.48185 0.48442 0.50486 RFO step: Lambda=-1.87442582D-08. 1 2 3 0.00295939 0.00000417 0.00000000 0.00000263 0.00000008 0.00000008 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 R45 R46 R47 R48 R49 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 A83 A84 A85 A86 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 3.44715 3.45185 2.78604 2.77853 2.78692 2.77785 2.73768 2.80878 2.82154 2.79821 1.96839 2.90802 2.11243 2.08469 2.91038 2.08936 2.11601 2.08278 2.09963 2.10005 2.08306 2.90046 2.08258 2.10687 2.89076 2.89449 2.10943 2.10712 2.09208 2.67264 2.68009 2.67895 2.67423 2.67333 2.07326 2.66756 2.07120 2.66447 2.06989 2.67195 2.06468 2.65837 2.06679 2.66133 2.06674 2.66579 2.06712 2.65837 2.06728 1.91237 1.98047 1.91891 1.97604 1.92988 1.97659 1.94790 1.95277 1.90526 1.94514 1.88571 1.90505 1.93252 1.89035 1.91035 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0.00001 -0.00001 0.00012 0.00005 0.00003 -0.00001 -0.00006 -0.00006 0.00098 0.00090 0.00092 -0.00002 -0.00010 -0.00024 -0.00033 -0.00002 0.00000 -0.00003 0.00017 0.00019 0.00016 0.00021 0.00015 0.00018 -0.00003 -0.00009 -0.00006 -0.00069 -0.00076 -0.00073 -0.00063 -0.00071 -0.00068 -0.00020 -0.00016 -0.00016 -0.00024 -0.00020 -0.00020 -0.00020 -0.00016 -0.00016 -0.00011 -0.00007 -0.00003 -0.00009 -0.00005 -0.00001 -0.00008 -0.00004 0.00000 -0.00011 -0.00007 -0.00007 -0.00009 -0.00004 -0.00004 -0.00011 -0.00006 -0.00006 -0.00017 -0.00017 -0.00009 -0.00010 -0.00012 -0.00013 -0.00002 -0.00008 -0.00006 -0.00012 -0.00001 -0.00008 -0.00004 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00004 0.00000 0.00006 -0.00003 -0.00011 0.00008 0.00006 0.00000 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00008 -0.00007 0.00000 0.00012 0.00011 -0.00006 -0.00002 -0.00003 0.00003 0.00006 0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00006 -0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00020 0.00024 -0.00004 0.00001 -0.00011 -0.00001 0.00003 0.00005 0.00003 -0.00001 0.00002 -0.00003 0.00017 -0.00017 0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 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-0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 3.44716 3.45185 2.78599 2.77853 2.78698 2.77782 2.73757 2.80886 2.82160 2.79821 1.96835 2.90797 2.11244 2.08468 2.91039 2.08937 2.11599 2.08279 2.09964 2.10004 2.08307 2.90042 2.08258 2.10687 2.89075 2.89444 2.10943 2.10713 2.09208 2.67262 2.68009 2.67894 2.67421 2.67333 2.07326 2.66756 2.07121 2.66447 2.06989 2.67196 2.06468 2.65836 2.06679 2.66133 2.06673 2.66579 2.06713 2.65837 2.06728 1.91238 1.98044 1.91893 1.97612 1.92981 1.97660 1.94802 1.95288 1.90520 1.94512 1.88568 1.90508 1.93257 1.89038 1.91034 1.90193 1.93669 1.91344 1.90756 1.89373 1.94042 1.84360 1.91388 1.93897 1.91180 1.91414 1.93920 1.91748 1.84519 1.90742 1.94017 1.91364 1.89813 1.87369 1.99647 1.91839 1.89698 1.87945 1.94686 1.86931 1.88947 1.97964 1.88312 1.89312 1.86207 1.91144 1.94013 1.93606 1.92461 1.88995 2.10893 2.09650 2.07755 2.08892 2.11538 2.07821 2.11248 2.09259 2.07811 2.11093 2.09433 2.07787 2.10887 2.08317 2.09113 2.10663 2.07653 2.10001 2.06761 2.11227 2.10330 2.07054 2.10925 2.10338 2.07182 2.11092 2.10044 2.07457 2.10692 2.10170 2.07812 2.07707 2.12799 2.07687 2.08085 2.12547 1.02581 3.13086 -1.09095 -1.01799 1.09489 -3.12479 1.15346 -2.95401 -0.91587 3.04351 0.94691 -1.14076 2.63669 -1.42377 -1.47836 0.74437 -3.07659 1.10101 -0.97382 1.01186 -1.09373 3.11463 3.11294 1.02060 -1.06354 -1.00804 -3.10039 1.09866 -2.92220 -0.84732 1.23688 1.14080 -3.06750 -0.98330 -1.02380 -3.07165 1.09418 1.10612 -0.94173 -3.05909 -3.09759 1.13776 -0.97960 1.01147 -1.10731 3.06128 3.09674 0.97797 -1.13663 -1.11286 3.05155 0.93695 -3.05756 -0.97688 1.11676 1.17901 -3.02350 -0.92986 -0.87389 1.20679 -2.98275 -2.06199 1.05762 2.10861 -1.05496 0.01113 3.13075 -2.98305 0.19858 -0.82738 2.35424 1.26441 -1.83716 3.12890 -0.01206 0.00905 -3.13191 -3.12372 0.01359 -0.00371 3.13360 -3.09799 0.05476 0.00443 -3.12601 3.10423 -0.04442 0.00242 3.13696 -0.00710 3.13908 3.13386 -0.00315 -0.00565 3.14097 3.12488 -0.01168 -0.00336 3.14076 -3.14065 0.00347 -0.00782 3.13625 3.14092 0.00180 -3.14076 -0.00024 -0.00372 3.13680 -3.13891 0.00006 -0.00233 3.13664 -3.13727 0.00540 0.00182 -3.13870 -3.13762 0.00661 0.00150 -3.13745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.014344 0.002959 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.606864e-08 Optimization completed on the basis of negligible forces. -- 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 R45 R46 R47 R48 R49 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 12 13 6 7 8 11 34 9 26 27 10 28 29 30 31 32 33 13 35 36 14 15 37 38 39 16 18 17 19 20 40 21 41 22 42 23 43 24 44 25 45 24 46 25 47 1.8242 1.8266 1.4743 1.4703 1.4748 1.47 1.4487 1.4863 1.4931 1.4807 1.0416 1.5389 1.1179 1.1032 1.5401 1.1056 1.1197 1.1022 1.1111 1.1113 1.1023 1.5349 1.1021 1.1149 1.5297 1.5317 1.1163 1.115 1.1071 1.4143 1.4182 1.4176 1.4151 1.4147 1.0971 1.4116 1.096 1.41 1.0953 1.4139 1.0926 1.4067 1.0937 1.4083 1.0937 1.4107 1.0939 1.4068 1.094 -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 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 A83 A84 A85 A86 9 12 6 6 7 5 5 11 5 5 5 9 9 26 5 5 5 10 10 28 3 3 3 7 7 30 3 3 3 8 8 32 6 6 6 13 13 35 4 4 4 14 14 15 4 4 4 11 11 38 12 12 16 12 12 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 1 1 20 2 2 21 3 4 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 13 7 8 8 11 34 34 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 35 36 35 36 36 14 15 37 15 37 37 11 38 39 38 39 39 16 18 18 17 19 19 20 40 40 21 41 41 22 42 42 23 43 43 24 44 44 25 45 45 24 46 46 25 47 47 20 22 22 21 23 23 109.5709 113.4726 109.9453 113.2187 110.5742 113.2504 111.6063 111.8856 109.1635 111.4481 108.0432 109.151 110.725 108.3092 109.455 108.9748 110.9643 109.6303 109.2941 108.5022 111.18 105.6301 109.6561 111.0937 109.5368 109.674 111.1049 109.8644 105.7203 109.2896 111.1633 109.6448 108.7552 107.3549 114.39 109.927 108.6751 107.6868 111.5467 107.1096 108.2592 113.4231 107.892 108.4659 106.6894 109.5162 111.1625 110.9182 110.2815 108.2851 120.8341 120.1195 119.0349 119.6889 121.2006 119.0714 121.0358 119.8959 119.0683 120.9477 119.9958 119.0535 120.8298 119.3555 119.8143 120.7016 118.9743 120.3228 118.4656 121.0248 120.509 118.6336 120.8515 120.5143 118.7067 120.9466 120.3466 118.8638 120.7183 120.4177 119.0672 119.0078 121.925 118.9964 119.2235 121.7799 -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 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 10 10 10 9 9 9 13 13 13 12 12 12 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 34 34 34 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 35 35 35 36 36 36 4 4 15 15 37 37 4 4 14 14 37 37 12 12 18 18 12 12 16 16 12 12 19 19 12 12 17 17 14 14 40 40 15 15 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 19 19 47 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 12 12 12 13 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 7 30 31 8 32 33 14 15 37 11 38 39 11 34 11 34 9 26 27 9 26 27 10 28 29 10 28 29 13 35 36 13 35 36 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 4 38 39 4 38 39 4 38 39 16 18 16 18 16 18 17 19 17 19 17 19 20 40 20 40 22 42 22 42 21 41 21 41 23 43 23 43 24 44 24 44 25 45 25 45 24 46 24 46 25 47 25 47 1 22 1 22 2 23 2 23 1 20 1 20 2 21 2 58.7714 179.3813 -62.5092 -58.3325 62.7279 -179.0403 66.1383 -169.2008 -52.4226 174.3387 54.2248 -65.3891 151.1312 -81.5302 -84.6424 42.6963 -176.291 63.0667 -55.8117 57.9636 -62.6787 178.4429 178.3619 58.4795 -60.9337 -57.7551 -177.6375 62.9493 -167.3886 -48.4927 70.9263 65.4192 -175.685 -56.266 -58.6467 -175.9796 62.7038 63.391 -53.9419 -175.2586 -177.4682 65.1989 -56.1178 57.9595 -63.4381 175.4014 177.439 56.0414 -65.1191 -63.7554 174.847 53.6865 -175.0711 -55.8639 64.0921 67.6594 -173.1334 -53.1774 -49.9638 69.2434 -170.8007 -118.1645 60.5855 120.7868 -60.4632 0.6156 179.3656 -170.8941 11.4036 -47.3809 134.9168 72.464 -105.2383 179.2853 -0.6775 0.5219 -179.4409 -178.9886 0.7653 -0.2161 179.5377 -177.4975 3.1402 0.2539 -179.1084 177.8555 -2.5481 0.1393 179.7357 -0.4071 179.8557 179.556 -0.1812 -0.3246 179.9635 179.0437 -0.6682 -0.1918 179.9539 -179.9445 0.2012 -0.4487 179.6938 179.9603 0.1028 -179.954 -0.016 -0.2154 179.7226 -179.8467 0.0039 -0.1339 179.7168 -179.7503 0.3116 0.1049 -179.8332 -179.771 0.3786 0.087 -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 = 0.0|-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 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 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:16,18,17,19,20,22,21,23,11,7,8,13,9,10,14,15,24,25,12,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3/rA:47ClClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s7;s3s8;s6;s4;s4s11;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.004764 0.000000 10.735381 13.401869 0.000000 6.626744 6.660507 7.300528 0.000000 8.995078 11.103761 2.839410 4.728480 0.000000 7.809756 10.276764 4.139858 3.677842 1.434627 0.000000 8.875805 11.037216 2.427160 4.943856 1.469339 2.368959 0.000000 9.547273 12.491902 2.427334 5.992293 1.468161 2.356653 2.409061 0.000000 10.276081 12.161550 1.428727 6.343207 2.444829 3.715480 1.526870 2.828721 0.000000 10.848070 13.466993 1.428792 7.172511 2.444555 3.708103 2.828966 1.526916 2.354010 0.000000 7.538562 8.876359 4.982541 2.391978 2.336620 1.453769 2.753188 3.636393 4.163966 4.780829 0.000000 6.002173 6.002257 8.603806 1.421128 5.989888 4.794678 6.263958 7.150115 7.704953 8.425356 3.679614 0.000000 6.490646 8.052351 6.378383 1.421620 3.699765 2.446583 4.157092 4.802802 5.628750 6.110615 1.520382 2.350055 0.000000 4.487598 6.738958 8.809966 2.406808 6.358690 5.076474 6.512202 7.376368 8.014006 8.715187 4.202316 1.514576 2.820876 0.000000 6.737577 4.485799 9.690623 2.432541 7.153288 6.088229 7.301068 8.416585 8.656880 9.595873 4.819502 1.516459 3.702620 2.526177 0.000000 4.000208 7.154901 9.863812 3.633419 7.378787 6.011777 7.658322 8.252643 9.179823 9.670130 5.327233 2.500069 3.858867 1.383357 3.285774 0.000000 7.168634 4.000167 10.946971 3.651828 8.322474 7.195164 8.586379 9.530638 9.952965 10.760372 6.003879 2.500110 4.779927 3.293817 1.382385 3.527297 0.000000 4.000054 7.337936 8.186359 2.759460 6.029596 4.874150 5.905095 7.037607 7.374580 8.289015 4.060101 2.500053 3.011171 1.383576 3.386333 2.416092 4.383655 0.000000 7.320336 4.000064 9.563620 2.795467 7.244894 6.379889 7.156474 8.612828 8.395507 9.640128 4.985615 2.500104 4.206009 3.377175 1.382699 4.364807 2.415982 3.769839 0.000000 2.703365 8.109325 10.322555 4.755820 8.036943 6.682350 8.217029 8.780024 9.731048 10.200181 6.174158 3.781889 4.803973 2.395916 4.526736 1.394980 4.755195 2.789763 5.452705 0.000000 8.121445 2.703326 12.002170 4.780739 9.447619 8.405412 9.622704 10.718957 10.923163 11.879177 7.133698 3.781886 6.025972 4.533157 2.394241 4.750368 1.394932 5.473241 2.789603 5.852375 0.000000 2.703366 8.271281 8.733558 4.126685 6.819077 5.680456 6.613509 7.649054 8.050290 8.901538 5.120894 3.781736 4.153656 2.395939 4.600167 2.789776 5.420840 1.394787 4.989181 2.415932 6.452905 0.000000 8.255592 2.703461 10.755329 4.163391 8.513577 7.718947 8.371651 9.911706 9.525617 10.874714 6.300676 3.781831 5.581598 4.594021 2.394444 5.401385 2.789799 4.995106 1.394770 6.431912 2.415922 6.094728 0.000000 1.721019 8.623941 9.800172 4.952917 7.785746 6.535744 7.749996 8.502258 9.217402 9.844029 6.086172 4.281155 4.925314 2.766580 5.066959 2.416160 5.575316 2.415918 5.714201 1.394962 6.617237 1.394749 6.734603 0.000000 8.622208 1.720962 11.915347 4.985550 9.532491 8.634741 9.527762 10.890494 10.731085 11.931237 7.260672 4.281296 6.361372 5.067407 2.764837 5.561795 2.416132 5.729337 2.415992 6.605324 1.394838 6.746992 1.394955 7.136161 0.000000 8.154276 11.296373 2.713951 5.128992 2.127486 2.605396 1.098261 2.704591 2.159198 3.260382 3.108791 6.333691 4.270999 6.321790 7.444567 7.406165 8.736052 5.551867 7.345385 7.788514 9.814784 6.052440 8.600280 7.179831 9.754781 0.000000 8.785361 10.132063 3.318981 4.381990 2.151743 2.729630 1.093342 3.385497 2.085528 3.792462 2.501999 5.751982 3.891117 6.116314 6.623200 7.365319 7.946752 5.504178 6.324356 8.010984 8.888077 6.342155 7.472870 7.560556 8.680250 1.783163 0.000000 9.874654 12.708889 3.363382 6.210696 2.118746 2.639380 3.370006 1.096655 3.813130 2.149295 3.965218 7.276844 4.958991 7.574968 8.578354 8.338028 9.587220 7.420804 8.911427 8.919559 10.808517 8.068512 10.213750 8.794677 11.091851 3.716447 4.239144 0.000000 8.914469 12.787319 2.704171 6.191321 2.121281 2.591825 2.692817 1.098674 3.248593 2.155504 3.946144 7.252308 4.930726 7.250036 8.592023 8.049487 9.710244 6.796241 8.833841 8.409500 10.942816 7.218874 10.173058 8.023548 11.151185 2.522320 3.728607 1.776275 0.000000 10.385675 12.321816 2.045951 6.789510 3.395543 4.518724 2.161327 3.808821 1.094841 3.287745 4.800122 8.137319 6.206131 8.361748 9.002820 9.570286 10.343472 7.577703 8.609358 10.047316 11.249937 8.171845 9.679555 9.409623 10.950675 2.459225 2.420206 4.841701 4.036524 0.000000 11.035558 12.054715 2.070720 6.495373 2.752016 4.087499 2.185444 3.262442 1.096990 2.634219 4.375730 7.899551 5.893351 8.401134 8.749865 9.601160 10.016956 7.882574 8.437023 10.279222 10.921836 8.695592 9.493654 9.867931 10.685699 3.082827 2.420641 4.058264 3.950098 1.768648 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7.307060 8.757708 9.445092 9.828874 10.442439 6.460808 4.738165 5.536359 3.454655 5.189748 3.921201 5.330374 2.184228 6.019260 3.449636 6.255215 1.093875 6.850831 2.178488 6.939610 9.349010 8.007159 9.267837 10.020853 10.427889 9.458810 10.111706 11.399487 7.932380 6.035629 7.166202 5.588288 6.272830 4.822975 5.018265 5.043199 2.517110 6.267627 4.347474 6.677846 0.000000 9.945155 2.925712 10.987280 4.749802 8.613485 7.886545 10.024874 8.706653 10.894188 9.724315 6.449677 4.751473 6.141385 5.864294 3.452278 7.090440 3.919901 5.987323 2.185454 8.216987 3.447396 7.274434 1.093959 8.271785 2.175778 10.533517 10.118914 7.751584 9.214748 11.943855 10.634865 9.403095 10.065605 8.136488 6.475729 5.846325 5.284827 6.516179 6.863583 7.326106 5.015786 5.280162 2.524363 9.172226 4.345875 7.642236 0.000000 0.1639523 0.0770296 0.0546436 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= 280 282 282 282 283 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 102064 LenC2= 15617 LenP2D= 47046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.50D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1915.29237119280 -1915.39114511156 -0.098773918760 -1915.63270391275 -0.241558801190 -1915.63648596686 -0.003782054102 -1915.68430271984 -0.047816752983 -1915.68529031936 -0.000987599523 -1915.68537302475 -0.000082705390 -1915.68538883881 -0.000015814056 -1915.68547855169 -0.000089712883 -1915.68548290747 -0.000004355780 -1915.68548059340 0.000002314066 -1915.68548434176 -0.000003748354 -1915.68548438672 -0.000000044963 -1915.68548438729 -0.000000000570 -1915.68548438730 -0.000000000012 -1915.68548438733 -0.000000000028 -1915.68548439 16 1.910147643555e+03 -9.164491431218e+03 3.009450278843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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. -1.41063075e-01 7.54946229e-02 1.05220708e+00 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 17 17 8 8 7 7 6 6 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 1 1 0.002484617 -0.043955897 -0.014088655 0.036589428 0.025506759 -0.013065571 -0.025922317 -0.011373570 -0.017466098 -0.003397326 0.022763554 -0.025345137 -0.019539880 0.023077549 0.000193484 0.022723403 -0.023105417 -0.008794435 -0.010928037 0.010770163 -0.009017085 -0.006346267 0.003672116 0.000153781 0.006725307 -0.000104613 -0.004559632 -0.002031143 -0.003041007 0.012981154 0.026369554 0.004355858 0.001029320 0.011706613 -0.004629617 0.014128108 -0.024891296 -0.000527741 0.017299695 0.004499218 0.027246635 0.010076621 -0.035529286 -0.016462267 0.005312117 0.004495941 -0.011729156 0.004270729 0.012288988 0.002144504 0.006255552 -0.001432461 -0.009896665 -0.018015018 0.001843345 0.008991979 -0.015870655 0.009273965 -0.009033573 0.009818178 0.012255803 -0.002427014 0.010041424 -0.006574101 -0.001571990 -0.012370615 -0.002027521 0.007069756 -0.012252580 -0.001328423 0.027846377 0.009600622 -0.023726912 -0.016324631 0.008401860 0.001753100 -0.010846968 -0.004089549 0.008371857 0.001372579 0.002951696 0.002773688 0.001258962 0.007225558 -0.000243298 -0.011073102 -0.002533751 -0.001705235 -0.002625701 -0.005297157 0.004086751 0.009488735 0.004695878 0.002803595 0.009207444 0.005665643 -0.004882466 -0.003969579 -0.000817974 -0.003718506 0.002165496 0.010723765 -0.006303386 -0.001467375 -0.005045601 0.000067794 0.010811426 0.000512454 0.004377265 -0.004134098 0.011023896 0.001583326 -0.002066971 0.012960483 0.002567616 -0.008167182 -0.003373281 0.002253247 0.002577103 0.005471494 -0.000461113 -0.003156127 0.005604901 -0.002731371 0.006411956 0.000660607 -0.006189132 -0.001075198 0.000747808 0.002261495 -0.005636439 0.001280379 0.005580353 0.001630197 0.001479168 -0.001858046 -0.003848378 -0.004267995 0.002031256 0.003881126 -0.004295585 0.043955897 0.011692058 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1915.73247275743 -1915.73268358598 -0.000210828550 -1915.73268320482 0.000000381161 -1915.73273694743 -0.000053742616 -1915.73274022982 -0.000003282386 -1915.73273944380 0.000000786017 -1915.73274049347 -0.000001049665 -1915.73274052342 -0.000000029955 -1915.73274052426 -0.000000000834 -1915.73274052436 -0.000000000101 -1915.73274052442 -0.000000000062 -1915.73274052 11 1.908192047107e+03 -9.028062407316e+03 2.942560037711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 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 -100.709077 -100.702089 -18.777797 -18.762128 -14.024459 -14.015628 -9.977846 -9.975695 -9.969062 -9.950795 -9.945357 -9.942021 -9.932204 -9.931746 -9.930382 -9.930361 -9.928664 -9.928632 -9.926573 -9.926187 -9.923597 -9.922466 -9.922269 -9.921026 -9.916041 -9.188089 -9.181112 -7.013835 -7.006817 -7.000163 -6.999762 -6.993182 -6.992839 -0.948235 -0.937042 -0.896994 -0.819561 -0.811227 -0.778121 -0.766055 -0.762745 -0.715679 -0.703016 -0.700842 -0.692171 -0.675355 -0.664668 -0.615951 -0.595511 -0.589523 -0.575707 -0.567426 -0.552425 -0.546502 -0.527851 -0.515455 -0.481751 -0.472968 -0.468362 -0.461951 -0.437431 -0.433718 -0.425321 -0.423938 -0.423580 -0.415932 -0.414765 -0.409408 -0.406214 -0.397460 -0.396099 -0.390536 -0.388014 -0.379330 -0.366154 -0.358476 -0.357990 -0.350969 -0.345920 -0.342606 -0.330459 -0.325040 -0.322328 -0.321018 -0.318899 -0.315973 -0.295615 -0.286700 -0.280403 -0.274714 -0.267968 -0.261502 -0.250519 -0.241679 -0.232782 -0.221236 -0.218511 -0.207529 -0.191923 -0.184634 -0.063305 -0.061567 -0.052707 -0.047007 -0.020712 -0.014222 0.034574 0.046768 0.057146 0.070078 0.079953 0.084744 0.088502 0.094048 0.096518 0.101180 0.101884 0.113738 0.121019 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0.06682 0.22747 1.17438 0.81409 0.75239 0.52593 0.77579 0.94011 0.90187 0.22095 0.13984 -0.04225 1.17438 0.81408 0.75256 0.52398 0.94850 0.88809 0.78138 0.17344 -0.06065 0.21577 1.17438 0.81408 0.75313 0.53363 0.77341 0.89765 0.94623 0.22721 -0.07209 0.15882 1.17438 0.81407 0.75219 0.52498 0.89458 0.93927 0.78272 -0.09578 0.18193 0.23067 1.17452 0.81398 0.75143 0.65691 0.81990 0.79209 0.91547 0.24088 -0.03525 -0.01025 1.17452 0.81397 0.75089 0.65312 0.84302 0.85172 0.83401 -0.02661 -0.01119 0.23227 0.51037 0.30119 0.51128 0.25253 0.51396 0.26695 0.50885 0.30347 0.51554 0.26729 0.51199 0.28955 0.51162 0.29070 0.51528 0.26832 0.50286 0.26697 0.51214 0.24235 0.51308 0.29429 0.51219 0.27833 0.51467 0.31626 0.51304 0.25669 0.51476 0.24469 0.51455 0.23774 0.51227 0.22638 0.51060 0.20368 0.51141 0.23172 0.51171 0.23299 0.51109 0.23185 0.51173 0.23421 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 43 44 45 46 47 Cl Cl O O N N C C 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 H H -0.051164 -0.062519 -0.248415 -0.294411 -0.069066 -0.294332 -0.354823 -0.366033 -0.307641 -0.306902 -0.374078 -0.283171 -0.241660 0.511110 0.384357 -0.447925 -0.376899 -0.343095 -0.414683 -0.203093 -0.211538 -0.206447 -0.199019 -0.119692 -0.115711 0.188444 0.236183 0.219089 0.187681 0.217171 0.198458 0.197685 0.216398 0.230164 0.245505 0.192629 0.209478 0.169068 0.230271 0.240550 0.247710 0.261357 0.285725 0.256866 0.255301 0.257062 0.254053 0.00000 -4.51735439e-01 -2.29466682e-01 8.83318099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1482 -0.5832 2.2452 2.5883 -190.6865 -170.8066 -154.8036 -7.2718 1.0633 -6.7109 -18.5876 1.2923 17.2953 -7.2718 1.0633 -6.7109 -6.5530 60.7594 18.1571 -136.9388 -93.0465 18.8502 -58.7651 -10.0657 34.0994 -28.9581 -18618.4024 -7084.8299 -901.3567 104.0263 128.4914 -120.5794 -793.5429 -55.2533 -598.6578 -4083.0728 -2805.1724 -1323.6891 -190.6001 32.1993 -39.8143 0 -1915.7327405 6.771E-9 8.653E-6 -13.819427,0.9607895,12.8586375,-5.406432,0.7905147,-4.9893696 C01 [X(C19H22Cl2N2O2)] -0.4517354 -0.2294667 0.8833181 @ -0.000002105 0.000001404 0.000002069 -0.000003664 -0.000003707 -0.000004956 0.000003409 -0.000006602 -0.000004627 -0.000018958 0.000021441 0.000009440 0.000030671 0.000010253 0.000000406 -0.000011912 0.000002434 -0.000010554 -0.000034792 -0.000021891 -0.000014301 -0.000017393 0.000024862 0.000021808 0.000007835 0.000007967 0.000016951 -0.000004104 -0.000013651 0.000003823 0.000021877 -0.000003378 -0.000001032 0.000022805 -0.000034371 -0.000006362 0.000005005 0.000005363 -0.000004922 -0.000000518 0.000008670 0.000005398 -0.000016896 0.000013143 -0.000007750 -0.000002410 0.000004739 -0.000003446 0.000000474 -0.000000837 -0.000000781 -0.000002748 -0.000002297 -0.000001625 -0.000000195 -0.000011078 0.000001180 -0.000000929 -0.000000754 -0.000000825 0.000001090 -0.000000915 -0.000002749 -0.000000715 -0.000000954 0.000000824 0.000001233 0.000000877 -0.000004037 0.000000159 -0.000005227 0.000000787 0.000002958 0.000006401 -0.000005333 0.000002261 0.000003877 0.000008012 0.000004454 0.000002345 0.000006661 0.000001667 -0.000000549 -0.000000352 0.000004009 -0.000000807 -0.000004356 -0.000001652 -0.000002672 0.000000771 -0.000001733 -0.000001240 0.000001664 -0.000000348 -0.000000636 0.000001077 0.000001721 0.000003359 0.000001899 0.000006221 -0.000011169 0.000008306 0.000007376 -0.000005983 -0.000000243 -0.000011946 0.000003101 -0.000005050 0.000003395 0.000006242 0.000001928 0.000004525 0.000005804 0.000002701 -0.000003032 -0.000003105 0.000004003 0.000004408 -0.000000751 0.000000970 0.000000732 -0.000000645 -0.000003003 0.000001498 -0.000001404 -0.000001696 -0.000001406 0.000002295 -0.000005298 0.000000951 0.000001874 0.000003114 0.000000297 0.000000448 -0.000005273 -0.000001397 -0.000001861 -0.000000274 -0.000002179 -0.000000417 -0.000004947 359.12149999999974 AuxInfo=1/0/N:16,18,17,19,20,22,21,23,11,7,8,13,9,10,14,15,24,25,12,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3/rA:47ClClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s7;s3s8;s6;s4;s4s11;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000045618 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.12149999999974 0 1 AuxInfo=1/0/N:16,18,17,19,20,22,21,23,11,7,8,13,9,10,14,15,24,25,12,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3/rA:47ClClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s7;s3s8;s6;s4;s4s11;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-978.inp" -scrdir="/scratch/" chk=000045618-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 000045618 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 35 35 16 16 14 14 12 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 3 3 0 0 2 2 0 0 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 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 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| 0.000526 0.000090 0.081455 0.025111 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.311198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.5775562014 310 712 310 100 100 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 47 47 47 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 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:16,18,17,19,20,22,21,23,11,7,8,13,9,10,14,15,24,25,12,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3/rA:47ClClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s7;s3s8;s6;s4;s4s11;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.376029 0.000000 12.121974 13.748657 0.000000 6.835389 6.775632 7.693498 0.000000 9.522244 11.215767 2.898836 4.852483 0.000000 8.470987 10.307967 4.258959 3.715169 1.448719 0.000000 9.738323 12.559750 2.486175 6.002531 1.486344 2.403556 0.000000 10.849912 11.428017 2.482857 5.516638 1.493092 2.456350 2.449146 0.000000 10.952540 13.555069 1.474308 7.218030 2.465557 3.754580 1.538858 2.870975 0.000000 11.940293 12.539400 1.470333 6.832983 2.476499 3.793223 2.877777 1.540108 2.405768 0.000000 8.004611 8.888812 5.287598 2.410910 2.446432 1.480748 3.685831 3.203035 4.850727 4.508151 0.000000 6.168221 6.173081 9.037403 1.474777 6.166255 4.901910 7.205395 6.857188 8.512664 8.231071 3.767026 0.000000 6.848080 8.215947 6.645930 1.469976 3.760640 2.451506 4.751114 4.590707 6.089802 5.973400 1.534855 2.462271 0.000000 4.638611 6.939171 9.541326 2.484373 6.646182 5.376992 7.462013 7.592971 8.798417 8.913648 4.425079 1.529727 3.027484 0.000000 6.928897 4.642234 10.047907 2.418720 7.246730 6.100983 8.418324 7.779468 9.626982 9.089912 4.800638 1.531697 3.760781 2.559099 0.000000 4.105980 7.917322 10.035942 3.570427 7.185525 5.830984 7.803475 8.185335 9.232955 9.557111 5.175611 2.560880 3.678505 1.414298 3.660194 0.000000 6.807781 4.107175 11.423307 3.748081 8.594673 7.395239 9.709639 9.162118 10.960136 10.492853 6.151851 2.550828 4.987249 3.036858 1.417637 3.832486 0.000000 4.105602 7.032798 9.791240 3.078784 6.954108 5.862064 7.734667 8.009542 8.941904 9.183263 4.841568 2.555156 3.714055 1.418240 3.147130 2.441035 3.555333 0.000000 8.090679 4.112122 9.798911 2.718419 7.153766 6.201384 8.466447 7.491624 9.526069 8.693731 4.785969 2.567972 4.155404 3.753441 1.415143 4.969732 2.441702 4.091746 0.000000 2.792830 8.853119 10.740193 4.758403 7.960553 6.678094 8.389696 9.103565 9.788029 10.400680 6.156174 3.866559 4.749110 2.462638 4.853405 1.414663 4.848491 2.832152 6.156661 0.000000 7.869805 2.795355 12.446008 4.873854 9.681860 8.558052 10.875845 10.141754 12.059574 11.420086 7.240172 3.857175 6.214885 4.399761 2.461820 5.209251 1.411614 4.708061 2.831311 6.134182 0.000000 2.795223 8.064224 10.501514 4.391106 7.742005 6.697220 8.316885 8.936153 9.503202 10.046793 5.867323 3.857384 4.769096 2.459486 4.472091 2.827377 4.629397 1.409975 5.461926 2.463279 5.710627 0.000000 9.007278 2.797253 10.963917 4.128644 8.420101 7.543921 9.774601 8.652437 10.763574 9.781306 6.113889 3.868583 5.565380 4.923955 2.458667 6.100578 2.825977 5.124419 1.413934 7.219057 2.459488 6.404923 0.000000 1.824154 8.897250 10.944471 5.063401 8.198983 7.053287 8.617830 9.430486 9.902164 10.610434 6.436362 4.344080 5.187626 2.814462 5.155571 2.424309 5.160188 2.426682 6.335200 1.406747 6.330827 1.410676 7.324349 0.000000 8.891194 1.826638 12.215437 5.000095 9.581632 8.598944 10.881630 9.892964 11.947976 11.078008 7.200057 4.346567 6.431189 5.161455 2.815596 6.176666 2.425145 5.362248 2.428685 7.188075 1.408316 6.493983 1.406751 7.302937 0.000000 10.082636 13.009935 2.765789 6.406753 2.161922 2.713338 1.117853 2.748978 2.178611 3.308545 4.163269 7.502922 5.055955 7.788265 8.780548 7.971000 10.033973 8.228617 8.909239 8.577074 11.237523 8.811073 10.240045 8.964330 11.306796 0.000000 8.861957 12.534745 3.442312 5.874235 2.107590 2.596574 1.103168 3.394260 2.187826 3.865208 3.760799 6.987131 4.601115 7.021682 8.267203 7.296877 9.495888 7.186734 8.445473 7.727381 10.711915 7.614345 9.786212 7.865768 10.818429 1.800381 0.000000 10.873656 10.520306 3.431987 5.005877 2.127278 2.699030 3.402540 1.105643 3.857216 2.176808 2.921585 6.374201 4.331554 7.276998 7.126317 8.002786 8.525434 7.703079 6.690532 9.028557 9.407217 8.753493 7.771853 9.349080 9.052978 3.761321 4.217601 0.000000 11.204326 11.856897 2.769055 5.922303 2.163216 2.754783 2.746560 1.119743 3.307427 2.182975 3.712816 7.143443 4.889343 7.911776 8.130109 8.354802 9.469511 8.492968 7.932337 9.301981 10.483877 9.419309 9.111421 9.778321 10.301622 2.571740 3.748111 1.806109 0.000000 11.338232 14.566242 2.064930 8.115545 3.432485 4.582803 2.191724 3.856394 1.102161 3.333365 5.782607 9.349345 6.911377 9.529159 10.533606 9.850280 11.835390 9.667730 10.511530 10.301442 12.979809 10.117347 11.776782 10.417773 12.930304 2.488882 2.577159 4.892916 4.098752 0.000000 10.785962 13.313260 2.123694 7.157476 2.733353 4.047191 2.178560 3.276853 1.111076 2.674714 4.878760 8.498913 6.170303 8.737683 9.529171 9.293383 10.867449 8.712733 9.358818 9.806768 11.917026 9.245035 10.548679 9.769434 11.750559 3.098516 2.500025 4.065649 3.990155 1.809366 0.000000 11.812827 12.252641 2.123038 6.761256 2.746501 4.086437 3.289374 2.176621 2.678721 1.111296 4.532092 8.211757 6.054779 8.858434 8.974387 9.625118 10.385954 8.968115 8.490083 10.434648 11.254808 9.818016 9.520053 10.505400 10.843820 3.996064 4.082809 2.481258 3.100145 3.663789 2.464946 0.000000 12.928474 12.912372 2.062818 7.519223 3.443087 4.632714 3.860925 2.193815 3.335204 1.102307 5.282989 8.902665 6.730675 9.706061 9.678275 10.360810 11.082403 10.043474 9.190736 11.277227 11.944741 10.975519 10.202220 11.545231 11.524908 4.096333 4.898501 2.564027 2.492790 4.116170 3.662840 1.809341 0.000000 8.891806 10.491821 4.494955 4.027082 2.072464 1.041628 2.822013 2.593881 4.200899 4.057052 2.104155 5.059651 2.731165 5.647255 6.280198 5.948240 7.529319 6.347389 6.433858 6.875501 8.701656 7.218743 7.768527 7.439795 8.782651 2.717259 3.179073 2.845391 2.457001 4.944423 4.705382 4.576508 4.729391 0.000000 7.830972 8.956089 5.303489 2.718104 2.587143 2.093007 3.758388 3.517226 4.723745 4.545826 1.102056 4.120501 2.173317 4.584149 5.034307 5.476795 6.379872 4.668324 4.929549 6.313385 7.413290 5.611418 6.198800 6.350185 7.312484 4.485111 3.685195 3.264556 4.269339 5.673495 4.504877 4.315763 5.416103 2.983028 0.000000 8.859511 8.431776 5.438133 2.557235 2.869626 2.190685 4.284930 3.098407 5.291171 4.410285 1.114909 3.937440 2.166720 4.912946 4.701105 5.765495 6.099190 5.399691 4.416433 6.882010 7.047147 6.567967 5.643821 7.208882 6.831287 4.706781 4.583833 2.458053 3.591809 6.297311 5.330520 4.436287 4.999238 2.510258 1.790010 0.000000 6.601743 6.583382 9.133159 2.110118 6.309431 4.951957 7.299887 6.899287 8.683471 8.360326 4.022795 1.116262 2.647013 2.152980 2.162232 2.602051 2.923459 3.452296 3.180523 4.015312 4.217588 4.612229 4.403057 4.809230 4.794212 7.432788 7.153135 6.452426 7.010185 9.484163 8.809437 8.485049 8.968303 4.877976 4.625244 4.132555 0.000000 7.240447 8.463657 6.874734 2.121153 4.102426 2.686138 5.007692 4.751579 6.430476 6.240939 2.195717 2.678918 1.115040 3.370006 4.012708 3.698005 5.130745 4.367557 4.517605 4.866896 6.381518 5.390634 5.898517 5.578868 6.681140 5.069921 4.962584 4.529556 4.794500 7.198035 6.687954 6.503476 6.901397 2.522815 3.103309 2.581582 2.374698 0.000000 5.930264 8.764883 6.875126 2.135759 4.008604 2.739811 4.722135 5.106065 6.096559 6.398952 2.181606 2.787424 1.107080 2.747088 4.207164 3.209067 5.282682 3.264166 4.809121 4.029710 6.588277 4.065855 6.212239 4.376941 6.958034 5.058341 4.320354 5.033817 5.427994 6.808521 6.137914 6.447661 7.263443 3.154468 2.474985 3.088317 3.070971 1.800984 0.000000 4.963738 8.138285 10.062186 3.813513 7.257642 5.836337 7.868811 8.141740 9.354646 9.585417 5.303047 2.769044 3.776243 2.179608 3.899120 1.097123 4.056104 3.438111 5.204758 2.170966 5.424025 3.924468 6.336511 3.416958 6.404227 7.892625 7.458917 7.966292 8.168916 9.958099 9.536674 9.770468 10.321375 5.758791 5.806415 5.806655 2.340709 3.465248 3.488226 0.000000 6.089117 4.962466 11.788765 4.152285 8.914156 7.633070 9.911711 9.588706 11.235636 10.962448 6.513516 2.751475 5.185982 2.776765 2.182788 3.206647 1.096033 3.409735 3.437757 4.088714 2.167173 4.251209 3.921901 4.517456 3.416434 10.176047 9.613991 9.050493 9.836995 12.045120 11.188015 10.908604 11.601470 7.729179 6.778888 6.609582 2.953292 5.240398 5.303998 3.410085 0.000000 4.968526 6.525328 9.619710 2.942205 6.839946 5.885959 7.743848 7.818469 8.834490 8.906227 4.700890 2.747691 3.829563 2.175834 2.984860 3.432148 3.568363 1.095337 3.582887 3.927478 4.526300 2.173364 4.532671 3.422575 4.918076 8.346494 7.264188 7.414850 8.412519 9.632593 8.503178 8.581365 9.741482 6.466771 4.366092 5.134102 3.816080 4.641569 3.572373 4.341777 3.735972 0.000000 8.421782 4.977240 8.802919 2.303664 6.241024 5.406312 7.606810 6.504941 8.591535 7.658110 3.966580 2.761162 3.637549 4.031299 2.166641 5.284524 3.428024 4.341202 1.092580 6.492490 3.923841 5.738444 2.180099 6.655694 3.424195 8.088842 7.662933 5.668649 7.000285 9.605530 8.412172 7.433233 8.139495 5.686952 4.085248 3.479972 3.372786 4.095262 4.414241 5.509856 4.336048 3.755365 0.000000 2.921931 9.691714 11.279090 5.663097 8.573499 7.272672 8.876329 9.719517 10.307363 11.033469 6.915548 4.748638 5.502638 3.456774 5.760458 2.189143 5.662153 3.925812 7.102217 1.093698 6.925569 3.451207 8.153086 2.176530 8.055470 8.953503 8.193295 9.718688 9.821742 10.738417 10.406618 11.145049 11.904178 7.370944 7.152558 7.665153 4.702243 5.461462 4.766197 2.511500 4.799143 5.021142 7.451014 0.000000 8.060063 2.923532 13.490962 5.865602 10.702006 9.541256 11.860016 11.191482 13.073843 12.487510 8.255979 4.734194 7.157091 5.073734 3.455564 5.696440 2.184530 5.348040 3.924957 6.473495 1.093669 6.167524 3.447546 6.665851 2.177977 12.197889 11.657537 10.474549 11.507276 13.973388 12.938140 12.332139 13.018885 9.661470 8.433961 8.101729 5.009682 7.275272 7.456480 5.890553 2.504823 5.269374 5.017501 7.169936 0.000000 2.921450 8.390719 10.878682 5.116058 8.216181 7.307060 8.757708 9.445092 9.828874 10.442440 6.460808 4.738166 5.536359 3.454655 5.189748 3.921201 5.330374 2.184228 6.019261 3.449635 6.255215 1.093875 6.850830 2.178488 6.939609 9.349011 8.007159 9.267837 10.020853 10.427889 9.458811 10.111707 11.399487 7.932381 6.035630 7.166202 5.588289 6.272830 4.822975 5.018265 5.043199 2.517111 6.267627 4.347474 6.677845 0.000000 9.945155 2.925712 10.987281 4.749802 8.613485 7.886544 10.024873 8.706653 10.894187 9.724314 6.449676 4.751473 6.141385 5.864293 3.452277 7.090439 3.919901 5.987323 2.185453 8.216986 3.447395 7.274433 1.093958 8.271785 2.175779 10.533517 10.118913 7.751584 9.214747 11.943854 10.634864 9.403094 10.065604 8.136488 6.475728 5.846324 5.284827 6.516179 6.863582 7.326106 5.015785 5.280161 2.524363 9.172226 4.345874 7.642236 0.000000 C19H22Cl2N2O2 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 0 0 0 0 0 359.12149999999974 AuxInfo=1/0/N:16,18,17,19,20,22,21,23,11,7,8,13,9,10,14,15,24,25,12,1,2,6,5,3,4/E:(1,2,3,4)(5,6,7,8)(10,11)(13,14)(15,16)(17,18)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3/rA:47ClClOONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s7;s3s8;s6;s4;s4s11;s12;s12;s14;s15;s14;s15;s16;s17;s18;s19;s1s20s22;s2s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s6;s11;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1639523 0.0770296 0.0546436 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= 20503 NPrTT= 102064 LenC2= 15617 LenP2D= 47046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.50D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 277 277 277 277 277 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1915.38679508087 -1915.46928326033 -0.082488179458 -1915.68702447646 -0.217741216134 -1915.68028113019 0.006743346267 -1915.72589405536 -0.045612925167 -1915.73232624366 -0.006432188294 -1915.73248470876 -0.000158465103 -1915.73251192421 -0.000027215454 -1915.73266838833 -0.000156464121 -1915.73267062162 -0.000002233291 -1915.73267016827 0.000000453355 -1915.73267286939 -0.000002701123 -1915.73267289771 -0.000000028314 -1915.73267289852 -0.000000000811 -1915.73267289862 -0.000000000106 -1915.73267289861 0.000000000016 -1915.73267290 16 1.908192689475e+03 -9.028063625140e+03 2.942560706565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652400 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= 640000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.59D+02 7.39D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 9.86D+01 2.55D+00. 141 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 6.50D-01 1.30D-01. 141 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 5.82D-04 3.60D-03. 101 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.46D-07 3.19D-05. 9 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 2.25D-11 3.68D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 3.87D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 677 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.512 11.886 296.054 2.985 12.735 178.180 389.334 4.297 502.598 9.675 41.533 349.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7150S 2017-05-14T20:13:31.000+02:00 -100.70905 -100.70208 -18.77781 -18.76214 -14.02445 -14.01562 -9.97784 -9.97570 -9.96906 -9.95080 -9.94535 -9.94201 -9.93221 -9.93174 -9.93038 -9.93036 -9.92865 -9.92862 -9.92658 -9.92619 -9.92359 -9.92245 -9.92227 -9.92102 -9.91603 -9.18807 -9.18110 -7.01381 -7.00681 -7.00014 -6.99974 -6.99318 -6.99283 -0.94824 -0.93704 -0.89699 -0.81956 -0.81122 -0.77812 -0.76605 -0.76274 -0.71568 -0.70301 -0.70084 -0.69217 -0.67535 -0.66466 -0.61595 -0.59551 -0.58952 -0.57571 -0.56742 -0.55242 -0.54650 -0.52785 -0.51545 -0.48175 -0.47296 -0.46836 -0.46195 -0.43743 -0.43371 -0.42532 -0.42394 -0.42358 -0.41592 -0.41476 -0.40940 -0.40621 -0.39746 -0.39610 -0.39053 -0.38801 -0.37933 -0.36615 -0.35847 -0.35798 -0.35096 -0.34592 -0.34260 -0.33046 -0.32504 -0.32232 -0.32102 -0.31890 -0.31597 -0.29561 -0.28669 -0.28040 -0.27471 -0.26797 -0.26150 -0.25052 -0.24168 -0.23278 -0.22124 -0.21850 -0.20754 -0.19192 -0.18463 -0.06330 -0.06157 -0.05270 -0.04700 -0.02071 -0.01422 0.03458 0.04679 0.05714 0.07009 0.07996 0.08475 0.08849 0.09406 0.09653 0.10119 0.10189 0.11374 0.12103 0.12527 0.12798 0.13010 0.13462 0.13846 0.14029 0.14302 0.14599 0.14858 0.15289 0.15547 0.15824 0.16046 0.16790 0.17206 0.17960 0.18229 0.18894 0.19164 0.19432 0.19670 0.20289 0.20582 0.20937 0.21264 0.22413 0.23077 0.24110 0.24326 0.25494 0.25984 0.26280 0.27176 0.27586 0.28384 0.28687 0.29055 0.29440 0.29887 0.30569 0.31036 0.31533 0.32093 0.32261 0.33016 0.33484 0.33990 0.34243 0.34403 0.34682 0.35326 0.35629 0.36033 0.36883 0.37069 0.37535 0.38319 0.38565 0.38808 0.38979 0.39529 0.39790 0.40437 0.41032 0.41573 0.42347 0.42718 0.42966 0.43739 0.44696 0.44961 0.45783 0.45945 0.47141 0.47933 0.48520 0.49185 0.51288 0.51700 0.52963 0.53645 0.54495 0.57876 0.59090 0.60238 0.60797 0.61825 0.62329 0.62953 0.63261 0.64695 0.66936 0.68382 0.69062 0.69179 0.70803 0.71261 0.72400 0.73421 0.74549 0.74737 0.76320 0.77854 0.78716 0.79595 0.81963 0.83019 0.84302 0.86515 0.87187 0.88031 0.89142 0.89651 0.90223 0.91582 0.92593 0.92991 0.94057 0.94876 0.95466 0.96961 0.97535 0.97971 0.98790 0.99320 1.01926 1.02532 1.02853 1.04275 1.05805 1.06502 1.07040 1.08565 1.10103 1.10482 1.10926 1.12007 1.14044 1.15778 1.16057 1.16664 1.17675 1.19453 1.20416 1.21916 1.23443 1.27092 1.29509 1.35589 1.35898 1.41550 1.43404 1.45927 1.47615 1.47906 1.58831 1.70542 1.82487 5.86905 5.87589 5.90005 5.90458 5.90705 5.91157 8.79516 8.80655 22.26338 22.34994 22.46164 22.49933 22.51542 22.53149 22.54502 22.55531 22.56534 22.59829 22.60911 22.61929 22.62947 22.64420 22.66283 22.68834 22.69825 22.76107 22.77062 31.46287 31.53085 41.52010 41.55741 217.69605 217.70761 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 43 44 45 46 47 Cl Cl O O N N C C 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 H H -0.051115 -0.062526 -0.248494 -0.294382 -0.069206 -0.294360 -0.354771 -0.365660 -0.307487 -0.306920 -0.374040 -0.283382 -0.241514 0.511071 0.384624 -0.447893 -0.376992 -0.343027 -0.414594 -0.203033 -0.211478 -0.206574 -0.199020 -0.119738 -0.115716 0.188388 0.236180 0.219033 0.187614 0.217146 0.198397 0.197650 0.216380 0.230157 0.245472 0.192618 0.209519 0.169059 0.230235 0.240536 0.247730 0.261291 0.285556 0.256849 0.255276 0.257108 0.254036 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 23 24 25 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C -0.051115 -0.062526 -0.248494 -0.294382 -0.069206 -0.064203 0.069797 0.040988 0.108056 0.107110 0.064049 -0.073863 0.157779 0.511071 0.384624 -0.207358 -0.129262 -0.081736 -0.129039 0.053816 0.043798 0.050534 0.055016 -0.119738 -0.115716 0.00000 4.50453126e-01 5.68873702e-02 9.11176512e-01 2.63511561e+02 1.18857250e+01 2.96053521e+02 2.98511622e+00 1.27354185e+01 1.78179971e+02 -14.0529 -4.7997 -0.0027 -0.0027 -0.0023 2.4132 6.3504 15.8323 17.3137 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.3142 15.7247 17.1797 23.6202 28.7850 33.9454 44.3898 74.5871 88.7990 98.7758 118.3458 128.4432 158.7193 177.8605 183.7356 218.0745 241.6209 250.1046 274.3284 301.5624 305.8760 325.8954 337.9870 347.1568 384.7433 406.1742 408.3526 415.6613 427.3752 442.8353 466.6683 482.8985 495.9762 510.8122 564.4495 610.3401 622.4729 626.1758 662.5032 675.5463 703.3008 719.1190 726.7588 784.9327 792.5469 807.1232 821.6991 830.9122 832.2675 835.5067 838.9037 848.7149 877.2909 896.4603 933.2143 954.1793 961.9683 968.6691 981.5278 987.4420 999.9804 1001.0467 1015.4224 1034.8884 1045.9511 1053.8110 1070.5096 1072.4748 1077.9584 1086.4491 1091.6381 1105.8549 1108.3793 1128.4697 1138.3776 1154.0343 1177.3155 1181.2231 1183.0302 1186.0551 1197.3394 1210.1017 1246.9019 1258.4421 1266.2652 1266.9972 1282.1972 1284.1773 1295.9277 1304.8741 1324.4655 1327.6945 1342.8508 1352.5445 1367.8030 1372.4072 1381.3296 1389.4925 1392.0898 1399.8837 1444.5095 1445.2726 1452.4441 1456.4648 1474.8399 1475.6963 1478.6863 1483.6433 1495.2479 1586.0681 1588.5715 1597.3082 1601.6103 2867.7900 2888.0763 2900.8932 2912.0391 2919.3276 2958.9375 2963.2234 3022.2867 3038.2645 3068.4963 3080.3271 3083.7271 3088.0241 3123.5588 3134.2206 3144.6320 3160.0696 3169.3653 3170.8408 3172.3919 3183.9688 3247.8145 5.0450 3.8344 3.6445 6.5149 6.7079 5.1134 5.4694 5.6323 2.2540 3.9018 5.9563 5.8425 6.5713 4.3039 7.4620 7.0508 2.0338 3.7547 5.7231 5.9085 5.2642 5.1320 2.9345 4.6472 2.5796 2.8532 2.9171 3.1828 6.6780 5.0624 2.9465 3.3577 5.1208 3.6021 3.8869 2.2553 6.8507 6.8118 6.0794 4.5268 2.1772 4.1424 3.6851 2.4994 2.2190 2.4066 1.8054 1.2716 1.2792 1.3125 1.5519 2.0896 2.7463 2.2469 4.4949 1.4503 1.4177 1.3793 1.3560 2.5344 4.3389 4.1354 2.1951 7.5949 2.1471 2.1681 2.8138 2.6954 3.5652 3.1003 2.7000 1.3654 1.3582 2.8426 1.7850 3.1819 1.5321 1.1359 1.0715 1.7152 1.3092 1.9081 1.3645 1.1323 1.6302 1.4283 1.2179 1.2789 1.2708 1.3649 1.3175 1.2962 1.2545 1.3397 1.2608 5.1452 5.4964 3.6348 1.6504 2.1417 1.0900 1.0913 1.0920 1.1075 2.3869 2.4242 1.1744 1.0898 1.0830 7.7089 7.4661 6.2233 6.2737 1.0698 1.0699 1.0818 1.0706 1.0653 1.0665 1.0665 1.0940 1.0903 1.0905 1.0914 1.0966 1.0980 1.0899 1.0895 1.0893 1.0897 1.0950 1.0954 1.0964 1.0955 1.0730 0.0004 0.0006 0.0006 0.0021 0.0033 0.0035 0.0063 0.0185 0.0105 0.0224 0.0492 0.0568 0.0975 0.0802 0.1484 0.1976 0.0700 0.1384 0.2538 0.3166 0.2902 0.3211 0.1975 0.3300 0.2250 0.2773 0.2866 0.3240 0.7186 0.5849 0.3781 0.4613 0.7422 0.5538 0.7296 0.4950 1.5640 1.5736 1.5721 1.2172 0.6345 1.2621 1.1468 0.9073 0.8212 0.9237 0.7182 0.5173 0.5221 0.5398 0.6435 0.8868 1.2453 1.0639 2.3064 0.7780 0.7729 0.7625 0.7697 1.4560 2.5563 2.4416 1.3335 4.7925 1.3840 1.4186 1.8999 1.8266 2.4408 2.1561 1.8957 0.9838 0.9831 2.1328 1.3629 2.4967 1.2512 0.9338 0.8836 1.4216 1.1059 1.6463 1.2500 1.0565 1.5400 1.3508 1.1797 1.2426 1.2574 1.3693 1.3617 1.3463 1.3328 1.4439 1.3898 5.7097 6.1791 4.1347 1.8845 2.4728 1.3401 1.3431 1.3573 1.3842 3.0589 3.1104 1.5130 1.4134 1.4266 11.4258 11.1008 9.3551 9.4818 5.1836 5.2577 5.3638 5.3491 5.3490 5.5013 5.5175 5.8874 5.9299 6.0498 6.1016 6.1441 6.1689 6.2652 6.3060 6.3465 6.4115 6.4807 6.4889 6.5013 6.5435 6.6688 0.1646 0.0115 0.2340 0.1998 0.4064 0.0762 0.2183 0.4883 0.4990 1.5669 0.3751 0.3982 1.5501 7.1111 4.4730 1.6094 1.3737 8.3072 5.4738 2.9639 2.0517 1.4924 3.9448 4.8639 1.4392 0.0673 0.0187 5.6095 13.1695 0.5832 4.6473 24.5413 7.7800 43.1421 23.1663 9.0532 0.9781 0.8670 7.0171 10.5682 32.2125 5.3862 0.7141 20.3537 72.2209 51.8711 68.4948 9.9097 0.6667 2.2373 0.3352 16.8635 23.6302 2.4904 9.5104 2.6060 1.5526 0.3463 0.2820 36.2702 65.8574 45.7750 7.5873 180.4985 5.4632 34.5757 44.8010 29.0023 39.2087 10.4472 21.0063 6.1909 14.0763 9.6836 5.7147 2.3805 8.5712 3.1212 2.4501 7.0921 4.5596 3.1435 19.4903 3.1593 11.5610 14.1941 5.4909 26.9990 7.1680 1.7358 3.8479 0.4282 8.0232 1.5201 1.2506 4.8570 0.8298 6.7703 5.4565 6.7256 4.1248 3.5397 17.2515 1.9071 42.7231 118.1291 4.6786 1.3623 9.8763 4.2939 3.0441 22.7211 5.7523 60.2916 93.9096 31.7069 69.1226 53.2215 35.7478 96.5947 34.2206 39.0639 23.7228 18.0336 37.5345 34.6260 9.5359 8.0404 2.7959 1.6960 5.3317 4.0442 0.5489 2.3346 31.6712 17 17 8 8 7 7 6 6 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 1 1 0.12 -0.03 -0.06 -0.07 0.03 0.00 0.00 0.16 -0.09 -0.02 -0.06 0.05 -0.02 0.02 0.04 -0.02 -0.10 0.10 -0.06 0.05 0.13 0.04 -0.01 -0.12 -0.06 0.19 0.06 0.04 0.14 -0.18 -0.01 -0.07 0.06 -0.02 -0.03 0.03 -0.01 -0.09 0.08 0.01 -0.03 0.01 -0.03 -0.02 0.02 0.01 -0.02 -0.01 -0.03 0.01 -0.02 0.05 -0.04 0.00 -0.04 -0.04 0.05 0.04 -0.02 -0.03 -0.04 0.03 -0.02 0.09 -0.04 -0.02 -0.05 -0.02 0.04 0.08 -0.03 -0.03 -0.05 0.01 0.01 -0.04 -0.06 0.14 -0.10 0.07 0.25 0.07 -0.02 -0.19 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