Gaussian 09 GINC-KIMIK2073 CBGUSER 000271771 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:12,14,9,18,15,19,10,7,8,17,13,20,11,5,16,4,6,3,1,2/CRV:5.3,10.3,11.3,12.3,13.3,15.3,18.1,20.1/rA:42OO1O1CCCCCCCC3CC3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s11;s6;s10s13;s1s2s6;s11;s13;s18;s3s17s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s18;s18;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29830.inp" -scrdir="/scratch/" chk=000271771.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000271771 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 17 17 18 18 18 19 19 19 16 42 16 20 5 7 11 12 6 10 21 8 14 16 9 22 23 9 24 25 26 27 15 28 29 13 17 30 31 32 15 18 33 34 35 36 20 39 19 37 38 20 40 41 1.3782 0.9943 1.2096 1.2138 1.5624 1.5481 1.5284 1.5462 1.5606 1.5418 1.1232 1.5474 1.53 1.5411 1.5292 1.1082 1.1081 1.5281 1.1097 1.1076 1.1089 1.1074 1.4931 1.1142 1.1131 1.481 1.3455 1.0961 1.0946 1.0966 1.3431 1.5069 1.0986 1.0986 1.096 1.0908 1.4771 1.0917 1.5288 1.1085 1.1126 1.5177 1.1088 1.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 5 7 7 11 4 4 4 6 6 10 5 5 5 8 8 14 4 4 4 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 5 5 5 15 15 28 4 4 13 4 4 4 30 30 31 11 11 15 6 6 6 33 33 34 10 10 13 1 1 2 11 11 20 13 13 13 19 19 37 18 18 18 20 20 40 3 3 17 1 4 4 4 4 4 4 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 42 7 11 12 11 12 12 6 10 21 10 21 21 8 14 16 14 16 16 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 15 28 29 28 29 29 13 17 17 30 31 32 31 32 32 15 18 18 33 34 35 34 35 35 13 36 36 2 6 6 20 39 39 19 37 38 37 38 38 20 40 41 40 41 41 17 19 19 112.4789 109.5945 110.7215 109.547 113.2838 107.3259 106.2132 113.5563 110.8711 106.4498 112.643 105.845 106.9223 110.2773 114.2717 108.1216 110.9831 106.342 106.4238 112.9525 109.0413 109.9137 109.4435 109.9209 105.2786 111.4439 109.4757 110.0677 110.3027 109.8091 105.5773 110.6746 110.3963 109.9524 110.1595 109.8657 105.6766 114.687 108.7836 110.1904 108.4337 110.3393 103.8138 115.9682 123.3214 120.67 111.9597 111.732 111.0961 107.3764 106.9236 107.4939 121.907 116.4433 121.6344 111.0277 111.3431 112.3923 107.1371 106.9407 107.736 123.5552 114.8177 121.6147 118.5468 110.7604 130.6928 123.3371 122.7182 113.9442 112.1377 111.2209 108.5251 109.4881 109.6511 105.5977 111.9405 110.7409 110.6242 109.7539 108.2363 105.3059 122.2515 121.0729 116.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 42 42 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 11 11 11 4 4 4 10 10 10 21 21 21 4 4 4 6 6 6 21 21 21 5 5 5 14 14 14 16 16 16 5 5 5 8 8 8 16 16 16 5 5 8 8 14 14 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 28 28 29 29 4 4 17 17 4 4 13 13 11 11 18 18 11 11 11 15 15 15 11 11 39 39 13 13 13 37 37 37 38 38 38 18 18 40 40 41 41 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 2 6 6 10 21 6 10 21 6 10 21 9 22 23 9 22 23 9 22 23 13 17 13 17 13 17 30 31 32 30 31 32 30 31 32 8 14 16 8 14 16 8 14 16 15 28 29 15 28 29 15 28 29 9 24 25 9 24 25 9 24 25 33 34 35 33 34 35 33 34 35 1 2 1 2 1 2 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 13 36 13 36 13 36 15 18 15 18 20 39 20 39 10 36 10 36 19 37 38 19 37 38 3 19 3 19 20 40 41 20 40 41 20 40 41 3 17 3 17 3 17 0.5334 -179.4821 -51.2963 -179.2999 64.7627 74.3844 -53.6192 -169.5566 -168.8018 63.1946 -52.7428 53.5323 -68.3777 176.6915 -70.6663 167.4237 52.4929 172.419 50.509 -64.4218 42.1418 -140.1592 165.7245 -16.5765 -76.7094 100.9895 -63.7652 56.7234 176.7647 177.3176 -62.1939 57.8474 55.8554 176.3439 -63.6147 52.7585 -73.0703 168.641 179.842 54.0131 -64.2756 -63.6557 170.5154 52.2267 40.359 -81.2373 165.5726 -88.1388 150.2649 37.0748 156.0032 34.4069 -78.7832 -55.3659 -177.6632 66.7146 72.2992 -49.9981 -165.6203 -172.3584 65.3442 -50.2779 64.5742 -176.1418 -55.1625 -60.884 58.3999 179.3793 -176.1755 -56.8916 64.0878 -172.0429 7.9391 -53.6208 126.3612 64.7694 -115.2486 -57.8233 64.4059 -179.3834 63.8602 -173.9106 -57.6999 179.0215 -58.7493 57.4614 58.138 -64.2296 179.7492 179.9575 57.5899 -58.4312 -64.0918 173.5406 57.5195 -14.7746 166.4878 107.0125 -71.7251 -139.9103 41.3521 -16.3946 162.205 165.8408 -15.5596 -179.7843 -0.0501 -2.1895 177.5447 1.7778 -179.5677 -176.7494 1.9051 41.581 164.5598 -79.6987 -139.8154 -16.8366 98.905 174.0986 -7.6932 -5.6567 172.5515 -49.7704 -172.6014 71.0319 -173.7218 63.4472 -52.9195 70.8595 -51.9714 -168.3381 -148.1273 33.6419 -24.738 157.0312 89.6952 -88.5356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13530 NPrTT= 68382 LenC2= 12589 LenP2D= 41595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.57D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00235 0.00365 0.00453 0.00585 0.00611 0.00696 0.00926 0.01043 0.01160 0.01547 0.01566 0.01882 0.01938 0.01979 0.02108 0.02213 0.02954 0.03301 0.03620 0.03782 0.03918 0.04132 0.04294 0.04469 0.04575 0.04662 0.04802 0.04888 0.05018 0.05326 0.05359 0.05497 0.05513 0.05556 0.05597 0.05632 0.05681 0.06038 0.06131 0.06719 0.07458 0.07965 0.08141 0.08405 0.08490 0.08706 0.09126 0.09238 0.09276 0.09397 0.09842 0.10548 0.11806 0.12070 0.13743 0.14006 0.14962 0.15638 0.15908 0.15981 0.15998 0.15999 0.16002 0.16068 0.16120 0.16234 0.18473 0.19340 0.19880 0.21276 0.23040 0.23669 0.24211 0.24526 0.24912 0.25340 0.25734 0.26928 0.27644 0.27871 0.27924 0.28284 0.28597 0.28782 0.28997 0.29274 0.30034 0.30719 0.30978 0.31464 0.32161 0.32251 0.32315 0.32441 0.32612 0.32636 0.32699 0.32726 0.32756 0.32789 0.32840 0.32876 0.32912 0.33191 0.33828 0.33954 0.34014 0.34158 0.34221 0.34266 0.34511 0.34753 0.34840 0.48339 0.49183 0.53331 0.53763 0.81382 0.99485 RFO step: Lambda=-4.60402036D-07. 1 2 3 0.00161816 0.00000141 0.00000000 0.00000182 0.00000143 0.00000143 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 A83 A84 A85 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.65475 1.88184 2.36846 2.40273 2.97811 2.93841 2.91103 2.95653 2.97599 2.93834 2.09529 2.97474 2.93637 2.90747 2.91110 2.09717 2.09085 2.91469 2.08854 2.09703 2.08955 2.09176 2.85391 2.09971 2.09237 2.79259 2.61041 2.08424 2.09045 2.08866 2.58493 2.87661 2.08189 2.08265 2.08450 2.07846 2.78838 2.06883 2.92204 2.08863 2.09778 2.89384 2.08585 2.09723 1.89561 1.90666 1.93425 1.89450 1.99012 1.87350 1.86123 2.00632 1.93895 1.84078 1.96729 1.83076 1.86594 1.92000 2.00432 1.87350 1.91580 1.82737 1.91410 1.98482 1.87337 1.92342 1.89276 1.93545 1.84751 1.95512 1.89823 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2.92195 2.08864 2.09774 2.89392 2.08584 2.09723 1.89531 1.90686 1.93450 1.89426 1.99012 1.87334 1.86115 2.00670 1.93906 1.84058 1.96755 1.83034 1.86568 1.91986 2.00448 1.87301 1.91587 1.82760 1.91426 1.98504 1.87317 1.92334 1.89251 1.93570 1.84753 1.95498 1.89792 1.90394 1.93842 1.89478 1.87171 1.92531 1.93036 1.91559 1.93005 1.90222 1.85898 1.99883 1.90660 1.92441 1.89048 1.91848 1.81572 2.03861 2.15160 2.08984 1.95867 1.92086 1.91975 1.89245 1.88214 1.88816 2.10748 2.03973 2.13520 1.93159 1.91891 1.94967 1.89566 1.87943 1.88699 2.17170 2.03753 2.07375 2.10136 1.95985 2.22053 2.15590 2.12275 2.00353 1.94825 1.92790 1.90076 1.92851 1.88941 1.86655 1.94530 1.95393 1.91754 1.89641 1.87722 1.87033 2.11923 2.12317 2.03981 -0.00966 3.07828 -0.87094 -3.13189 1.13611 1.33638 -0.92457 -2.93975 -2.90848 1.11376 -0.90143 0.93136 -1.16186 3.11739 -1.24383 2.94614 0.94220 2.98211 0.88889 -1.11505 0.74793 -2.47907 2.90829 -0.31872 -1.31067 1.74551 -1.13955 0.96961 3.04832 3.08469 -1.08934 0.98937 0.94535 3.05450 -1.14997 0.88182 -1.28971 2.86042 3.12869 0.95716 -1.17589 -1.13113 2.98052 0.84747 0.65877 -1.46486 2.83318 -1.62272 2.53684 0.55169 2.65836 0.53473 -1.45042 -0.93462 -3.08364 1.16354 1.28724 -0.86178 -2.89779 -2.94222 1.19194 -0.84407 1.11259 -3.07639 -0.98140 -1.06105 1.03316 3.12814 -3.06001 -0.96580 1.12919 2.96408 -0.23564 -1.27900 1.80447 0.77582 -2.42390 -1.02026 1.12055 -3.11651 1.06198 -3.08039 -1.03427 3.08350 -1.05887 0.98725 1.00729 -1.13370 3.11158 3.13327 0.99227 -1.04563 -1.09619 3.04600 1.00810 -0.19394 2.96975 1.93849 -1.18101 -2.37148 0.79221 -0.27909 2.82101 2.94474 -0.23835 3.10427 0.01312 -0.12513 3.06690 -0.01547 3.10360 -3.11326 0.00582 0.74686 2.89993 -1.33828 -2.43693 -0.28387 1.76111 3.13198 -0.05622 -0.05692 3.03807 -0.88972 -3.01793 1.18933 -3.04243 1.11253 -0.96338 1.20213 -0.92609 -3.00201 -2.62237 0.56595 -0.46122 2.72710 1.55793 -1.53694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000029 0.006951 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.109926e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 17 17 18 18 18 19 19 19 16 42 16 20 5 7 11 12 6 10 21 8 14 16 9 22 23 9 24 25 26 27 15 28 29 13 17 30 31 32 15 18 33 34 35 36 20 39 19 37 38 20 40 41 1.4048 0.9958 1.2533 1.2715 1.5759 1.5549 1.5405 1.5645 1.5748 1.5549 1.1088 1.5742 1.5539 1.5386 1.5405 1.1098 1.1064 1.5424 1.1052 1.1097 1.1057 1.1069 1.5102 1.1111 1.1072 1.4778 1.3814 1.1029 1.1062 1.1053 1.3679 1.5222 1.1017 1.1021 1.1031 1.0999 1.4755 1.0948 1.5463 1.1053 1.1101 1.5314 1.1038 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 16 5 5 5 7 7 11 4 4 4 6 6 10 5 5 5 8 8 14 4 4 4 9 9 22 6 6 6 9 9 24 7 7 7 8 8 26 5 5 5 15 15 28 4 4 13 4 4 4 30 30 31 11 11 15 6 6 6 33 33 34 10 10 13 1 1 2 11 11 20 13 13 13 19 19 37 18 18 18 20 20 40 3 3 17 1 4 4 4 4 4 4 5 5 5 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 42 7 11 12 11 12 12 6 10 21 10 21 21 8 14 16 14 16 16 9 22 23 22 23 23 9 24 25 24 25 25 8 26 27 26 27 27 15 28 29 28 29 29 13 17 17 30 31 32 31 32 32 15 18 18 33 34 35 34 35 35 13 36 36 2 6 6 20 39 39 19 37 38 37 38 38 20 40 41 40 41 41 17 19 19 108.6103 109.2437 110.8242 108.5468 114.0255 107.3435 106.6409 114.9537 111.0936 105.4689 112.7176 104.8949 106.9105 110.0079 114.8389 107.3434 109.767 104.7008 109.6699 113.7221 107.3361 110.2041 108.4471 110.893 105.8546 112.0201 108.7604 109.1023 111.0554 108.5476 107.2231 110.3107 110.5958 109.7486 110.5832 109.0125 106.5041 114.5186 109.2465 110.2551 108.3277 109.9316 104.015 116.7934 123.2761 119.7487 112.2114 110.072 109.9984 108.4264 107.8344 108.1835 120.751 116.8643 122.3406 110.6769 109.9339 111.6964 108.6248 107.6915 108.116 124.4206 116.7385 118.8296 120.3955 112.2758 127.2419 123.5184 121.6255 114.7998 111.6262 110.4661 108.9095 110.4956 108.2538 106.9366 111.459 111.951 109.8596 108.6578 107.5731 107.1512 121.4316 121.6375 116.8767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D130 D131 D132 D133 D134 D135 D136 D137 42 42 7 7 7 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 5 5 7 7 12 12 5 5 5 7 7 7 11 11 11 4 4 4 10 10 10 21 21 21 4 4 4 6 6 6 21 21 21 5 5 5 14 14 14 16 16 16 5 5 5 8 8 8 16 16 16 5 5 8 8 14 14 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 28 28 29 29 4 4 17 17 4 4 13 13 11 11 18 18 11 11 11 15 15 15 11 11 39 39 13 13 13 37 37 37 38 38 38 18 18 40 40 41 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 19 19 19 20 20 20 20 20 2 6 6 10 21 6 10 21 6 10 21 9 22 23 9 22 23 9 22 23 13 17 13 17 13 17 30 31 32 30 31 32 30 31 32 8 14 16 8 14 16 8 14 16 15 28 29 15 28 29 15 28 29 9 24 25 9 24 25 9 24 25 33 34 35 33 34 35 33 34 35 1 2 1 2 1 2 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 13 36 13 36 13 36 15 18 15 18 20 39 20 39 10 36 10 36 19 37 38 19 37 38 3 19 3 19 20 40 41 20 40 41 20 40 41 3 17 3 17 3 -0.5581 176.2937 -49.9799 -179.4769 65.0406 76.4724 -53.0246 -168.5071 -166.7339 63.7691 -51.7134 53.4394 -66.511 178.6646 -71.1623 168.8872 54.0628 170.9538 51.0034 -63.821 42.9105 -142.0116 166.6635 -18.2587 -75.0503 100.0276 -65.299 55.5448 174.6582 176.7331 -62.4232 56.6903 54.1499 174.9937 -65.8929 50.5509 -73.8625 163.9198 179.2441 54.8307 -67.387 -64.8009 170.7857 48.568 37.7599 -83.9304 162.3498 -92.911 145.3987 31.6789 152.3463 30.6559 -83.0638 -53.5157 -176.6534 66.6951 73.7779 -49.3599 -166.0113 -168.5724 68.2899 -48.3615 63.7372 -176.2638 -56.2456 -60.803 59.196 179.2141 -175.3117 -55.3127 64.7054 169.7308 -13.6806 -73.3643 103.2244 44.3519 -139.0595 -58.4661 64.1875 -178.5957 60.8539 -176.4925 -59.2757 176.677 -60.6694 56.5474 57.6658 -64.9952 178.2377 179.4981 56.8371 -59.93 -62.8676 174.4713 57.7042 -11.0969 170.144 111.0947 -67.6643 -135.8579 45.383 -16.0211 161.6187 168.7182 -13.6419 177.8753 0.7469 -7.1857 175.6858 -0.893 177.842 -178.401 0.334 42.7801 166.1463 -76.6906 -139.6206 -16.2544 100.9087 179.4289 -3.2082 -3.2645 174.0984 -50.9687 -172.9091 68.1687 -174.3181 63.7415 -55.1808 68.889 -53.0514 -171.9737 -150.2247 32.4182 -26.3993 156.2437 89.2859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:12,14,9,18,15,19,10,7,8,17,13,20,11,5,16,4,6,3,1,2/CRV:5.3,10.3,11.3,12.3,13.3,15.3,18.1,20.1/rA:42OO1O1CCCCCCCC3CC3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s11;s6;s10s13;s1s2s6;s11;s13;s18;s3s17s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s18;s18;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.226155 0.000000 8.219380 8.492450 0.000000 4.986602 4.423873 4.889297 0.000000 3.737892 2.875985 6.018634 1.562363 0.000000 2.404171 2.503714 6.188742 2.612525 1.560593 0.000000 5.097612 5.012136 5.090778 1.548089 2.541618 2.980362 0.000000 2.769818 3.508082 6.331761 3.007868 2.550265 1.547436 2.514687 0.000000 4.247901 4.824800 5.229911 2.565403 2.967438 2.541418 1.529174 1.528143 0.000000 4.353848 2.987919 6.387690 2.556245 1.541771 2.581690 3.914758 3.937135 4.405905 0.000000 5.583860 5.237560 3.580040 1.528392 2.542984 3.228729 2.569654 3.813253 3.193653 2.951478 0.000000 6.216875 5.215777 5.566138 1.546215 2.539347 3.945559 2.492603 4.351204 3.881691 3.035916 2.458953 0.000000 5.796243 5.170916 4.122509 2.551787 2.911012 3.645795 3.904128 4.682723 4.427816 2.500049 1.480995 3.142148 0.000000 2.874809 3.431223 5.492351 3.278910 2.596027 1.530000 3.791129 2.535959 3.141963 3.063215 3.158665 4.715457 3.287085 0.000000 5.274576 4.263551 5.446218 2.891805 2.555229 3.382257 4.373048 4.711543 4.863529 1.493069 2.469846 3.363137 1.343148 3.221344 0.000000 1.378213 1.209558 7.664716 3.925278 2.511252 1.541064 4.315018 2.472125 3.850917 3.048923 4.640673 5.016208 4.776806 2.459488 4.133575 0.000000 6.363853 6.366327 2.359795 2.530919 3.725106 4.109236 2.917654 4.336519 3.331547 4.278609 1.345462 3.374997 2.456921 3.811416 3.671042 5.615831 0.000000 7.054947 6.550712 3.601285 3.898568 4.413992 5.016922 5.109222 5.993509 5.581365 3.890559 2.540039 4.311823 1.506920 4.355984 2.489587 6.139901 2.864886 0.000000 7.336801 7.280673 2.382960 4.435110 5.117582 5.381605 5.286169 6.096912 5.482336 4.944976 2.911337 5.124441 2.518781 4.471921 3.682054 6.643907 2.548841 1.528784 0.000000 7.298467 7.401389 1.213791 3.909851 4.939687 5.197276 4.382297 5.546497 4.608240 5.200133 2.485255 4.640482 2.913334 4.520077 4.232962 6.641942 1.477103 2.524812 1.517748 0.000000 3.871578 2.704902 6.957634 2.167100 1.123171 2.157342 2.775921 2.767574 3.333189 2.155612 3.477764 2.670631 3.916242 3.509505 3.445288 2.623039 4.613376 5.419894 6.184851 5.921577 0.000000 5.262781 4.991366 6.142693 2.178122 2.837247 3.391722 1.108233 2.785973 2.166748 4.247087 3.501218 2.631902 4.718573 4.510574 4.981373 4.452103 3.971983 6.005363 6.320702 5.446376 2.609986 0.000000 6.131684 6.102478 4.571458 2.189300 3.509077 3.996272 1.108101 3.477381 2.172776 4.734129 2.770290 2.762105 4.223254 4.585934 4.946720 5.392227 2.669384 5.192925 5.203056 4.065760 3.791349 1.761611 0.000000 2.463197 3.891122 6.722091 4.024696 3.512977 2.184268 3.482190 1.109697 2.177947 4.755079 4.610017 5.429011 5.404214 2.700286 5.442136 2.741879 4.976454 6.609324 6.541119 6.025639 3.778078 3.793475 4.326330 0.000000 2.955719 3.413693 7.241025 3.413818 2.848498 2.190354 2.792878 1.107632 2.170088 4.270504 4.527639 4.486405 5.404367 3.482812 5.292987 2.622529 5.143612 6.800753 7.037385 6.453900 2.604708 2.606047 3.792132 1.765903 0.000000 4.544423 5.299349 4.363074 2.859981 3.379157 2.825822 2.179474 2.175550 1.108940 4.605491 2.915962 4.282833 4.104220 2.843506 4.740842 4.243623 2.747451 5.046405 4.699253 3.808285 4.026176 3.090609 2.510177 2.504831 3.090284 0.000000 4.832705 5.617685 5.752981 3.519542 3.980607 3.501598 2.172653 2.170639 1.107400 5.464793 4.174328 4.660249 5.482521 4.114146 5.962907 4.636890 4.100602 6.572193 6.349891 5.322131 4.165087 2.488597 2.494351 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-34.2998 1.1614 -3.4155 -4.6598 -1016.3261 -807.2407 -440.4727 101.0742 12.4045 7.2344 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 0 252.18009999999987 AuxInfo=1/0/N:12,14,9,18,15,19,10,7,8,17,13,20,11,5,16,4,6,3,1,2/CRV:5.3,10.3,11.3,12.3,13.3,15.3,18.1,20.1/rA:42OO1O1CCCCCCCC3CC3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s11;s6;s10s13;s1s2s6;s11;s13;s18;s3s17s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s18;s18;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307846 0.000000 8.364189 8.687773 0.000000 5.082999 4.345037 4.970087 0.000000 3.774892 2.827404 6.108458 1.575947 0.000000 2.445281 2.504403 6.315899 2.656652 1.574828 0.000000 5.269430 4.811716 5.160943 1.554940 2.552793 3.012655 0.000000 2.996455 3.358626 6.423360 3.043457 2.579628 1.574164 2.530129 0.000000 4.467180 4.682395 5.296916 2.591961 2.993500 2.584104 1.540490 1.542386 0.000000 4.288721 3.146744 6.497532 2.581690 1.554902 2.605596 3.940955 3.981586 4.448284 0.000000 5.664161 5.319912 3.663350 1.540453 2.565675 3.304968 2.596401 3.878797 3.246179 2.977320 0.000000 6.290305 5.059045 5.691450 1.564526 2.549483 3.982206 2.513162 4.383852 3.918475 3.055518 2.490200 0.000000 5.831651 5.411721 4.203630 2.570822 2.952792 3.744608 3.932775 4.769480 4.490197 2.547026 1.477773 3.164480 0.000000 2.800014 3.646228 5.647577 3.357989 2.636366 1.553858 3.850794 2.558699 3.191567 3.116649 3.278886 4.806759 3.438494 0.000000 5.253608 4.546866 5.550571 2.900231 2.578272 3.461785 4.394513 4.791105 4.923235 1.510223 2.474280 3.355278 1.367885 3.354007 0.000000 1.404835 1.253336 7.817551 3.938534 2.508355 1.538567 4.297014 2.464635 3.859678 3.087373 4.717003 4.998294 4.908110 2.528061 4.255126 0.000000 6.529691 6.485834 2.398038 2.572209 3.789017 4.237294 2.971365 4.446292 3.419802 4.343750 1.381369 3.424380 2.473422 3.982179 3.712157 5.747296 0.000000 7.102389 6.861100 3.686011 3.931753 4.471283 5.138328 5.151453 6.100830 5.660705 3.952962 2.556177 4.348121 1.522237 4.535154 2.533005 6.308174 2.871527 0.000000 7.402315 7.578396 2.450370 4.475743 5.172414 5.497757 5.337323 6.199459 5.561203 5.002189 2.939292 5.185228 2.538338 4.632574 3.729217 6.810133 2.562281 1.546276 0.000000 7.411360 7.588459 1.271468 3.948215 4.991414 5.305013 4.428302 5.634240 4.674640 5.259449 2.517244 4.707252 2.934146 4.667854 4.279188 6.776525 1.475549 2.543332 1.531354 0.000000 3.941369 2.466926 7.024759 2.155252 1.108781 2.146428 2.767199 2.781893 3.342296 2.156406 3.476152 2.644150 3.932784 3.525977 3.444759 2.568594 4.650679 5.450839 6.217499 5.950209 0.000000 5.404829 4.625058 6.224939 2.162830 2.804247 3.366620 1.109775 2.758220 2.164864 4.229575 3.513009 2.625520 4.724840 4.522079 4.965120 4.349327 4.023716 6.030127 6.363478 5.494600 2.558024 0.000000 6.317209 5.910639 4.668849 2.197813 3.523538 4.044400 1.106430 3.499902 2.193852 4.766652 2.813948 2.777899 4.260745 4.677937 4.975294 5.386607 2.734947 5.246148 5.277583 4.137935 3.773618 1.768247 0.000000 2.718614 3.795476 6.815505 4.056222 3.531281 2.195118 3.500374 1.105208 2.196657 4.787893 4.676623 5.459747 5.493092 2.695870 5.523416 2.745970 5.095573 6.725178 6.653770 6.122884 3.784591 3.773174 4.359268 0.000000 3.240829 3.114675 7.312553 3.419890 2.862312 2.202898 2.777240 1.109701 2.167783 4.300557 4.564323 4.476165 5.465518 3.504164 5.348428 2.580517 5.221770 6.880603 7.117588 6.517188 2.611052 2.541127 3.770567 1.783034 0.000000 4.730526 5.265389 4.433089 2.888389 3.405006 2.877714 2.189562 2.191073 1.105742 4.651994 2.978422 4.331609 4.177088 2.907526 4.813360 4.287312 2.851319 5.141097 4.792112 3.887290 4.031191 3.091302 2.548100 2.527406 3.092496 0.000000 5.091476 5.404168 5.824008 3.539641 3.999172 3.534671 2.179612 2.171771 1.106912 5.500484 4.227390 4.685843 5.543444 4.159493 6.018952 4.624757 4.190785 6.652905 6.437885 5.398319 4.165492 2.491231 2.509676 2.523413 2.472847 1.772945 0.000000 5.051087 3.454632 7.193254 3.021257 2.188905 3.480929 4.378525 4.714585 5.140421 1.111119 3.618991 2.924213 3.189713 4.199032 2.137915 3.754973 4.995441 4.501466 5.722034 5.960349 2.311990 4.454911 5.146735 5.607135 4.820332 5.481593 6.128895 0.000000 3.687196 2.630083 7.245352 3.525462 2.199037 2.665552 4.730597 4.186554 4.966720 1.107236 3.881215 4.122224 3.335094 3.047458 2.155650 2.640400 5.194579 4.623787 5.610667 6.010821 2.655040 4.973176 5.648109 4.812289 4.490990 5.155676 6.000370 1.748268 0.000000 6.598224 5.251071 5.918926 2.229085 2.857252 4.386850 3.499965 5.100984 4.789184 2.756909 2.706428 1.102935 2.834652 5.052122 2.824991 5.286005 3.778159 3.905198 5.013675 4.839300 3.057411 3.677401 3.780809 6.145265 5.253765 5.080621 5.652295 2.418131 3.836482 0.000000 6.267896 4.764830 6.709419 2.204409 2.745100 4.155994 2.766182 4.424993 4.154739 3.378130 3.464552 1.106219 4.123725 5.262750 4.063520 4.920384 4.407926 5.391552 6.253759 5.754436 2.368025 2.410282 3.168775 5.529954 4.239722 4.803321 4.795399 3.031568 4.323256 1.792064 0.000000 7.196272 6.095377 5.326896 2.202756 3.517578 4.817928 2.716182 4.997809 4.212433 4.081106 2.772498 1.105271 3.631751 5.528689 4.135556 5.957796 3.286065 4.544623 5.213532 4.516368 3.648948 2.896720 2.518810 6.045953 5.120217 4.543391 4.830351 3.980532 5.166466 1.784599 1.791213 0.000000 3.823700 4.572123 4.573531 3.099484 2.929866 2.199342 3.504968 2.809637 2.870388 3.509130 2.654482 4.602624 3.029242 1.101689 3.391228 3.491884 3.060114 3.952494 3.786468 3.657151 3.923349 4.384178 4.124033 3.011668 3.863331 2.264240 3.838466 4.575048 3.728626 4.905672 5.229099 5.137632 0.000000 2.423074 3.956527 6.260358 4.339065 3.575601 2.190154 4.579852 2.785200 3.603289 4.106116 4.295806 5.823139 4.494438 1.102089 4.402521 2.730222 4.828853 5.479528 5.397346 5.412249 4.321021 5.197083 5.401512 2.464458 3.721935 3.279948 4.386759 5.166951 3.852671 6.126728 6.207294 6.524382 1.789930 0.000000 3.143391 3.755595 5.918248 3.750706 2.888994 2.213265 4.586001 3.535757 4.174279 2.772997 3.481605 5.020135 3.154953 1.103070 2.799837 2.833483 4.335417 4.145446 4.451088 4.837131 3.824644 5.240060 5.394369 3.732696 4.370695 3.879197 5.194047 3.867713 2.505200 5.023820 5.530819 5.813463 1.780192 1.785323 0.000000 5.822125 5.115634 6.169150 3.989239 3.567730 4.348021 5.493506 5.771738 5.990723 2.232751 3.468417 4.283046 2.128801 4.081227 1.099875 4.921741 4.596215 2.731692 4.055649 4.914693 4.347982 6.040195 6.053639 6.433998 6.323620 5.831947 7.092119 2.614081 2.507695 3.568110 4.952858 5.034941 4.195704 5.038256 3.290693 0.000000 7.288888 7.072336 4.574024 4.737183 4.985974 5.582165 6.049872 6.723678 6.479325 4.167578 3.478371 5.131612 2.171488 4.856641 2.661217 6.569279 3.923605 1.105257 2.193023 3.501003 5.962470 6.885379 6.251736 7.286343 7.507385 5.960596 7.513674 4.691478 4.636199 4.539785 6.109643 5.451841 4.440619 5.740668 4.232730 2.408154 0.000000 7.970862 7.502828 3.835578 4.218049 4.978761 5.872150 5.424369 6.751449 6.172077 4.469358 2.950366 4.260430 2.155176 5.465470 3.119226 7.060058 3.149431 1.110098 2.167627 2.843140 5.843420 6.234928 5.359886 7.474822 7.440751 5.735094 7.110689 4.792255 5.271778 3.723419 5.325043 4.261105 4.863336 6.455594 5.133494 3.284598 1.780102 0.000000 6.818716 6.813824 2.600067 2.823171 4.179736 4.534635 2.628722 4.359040 3.050553 5.027972 2.166266 3.635621 3.482744 4.469436 4.630023 6.063177 1.094779 3.951773 3.529218 2.175073 4.883785 3.656740 2.074071 4.989291 5.054001 2.546968 3.578772 5.630073 5.891156 4.243840 4.483391 3.301222 3.545715 5.204935 5.029230 5.583309 5.014623 4.123968 0.000000 8.458100 8.653327 2.597527 5.499600 6.248684 6.598841 6.333286 7.282856 6.584581 5.998067 3.961366 6.073914 3.503673 5.688688 4.642163 7.895572 3.443220 2.210274 1.103782 2.155197 7.280306 7.359773 6.165904 7.711111 8.205900 5.778095 7.410480 6.653968 6.595789 5.834752 7.165958 5.992698 4.838109 6.401283 5.457300 4.806252 2.585576 2.486439 4.304638 0.000000 6.839460 7.311316 2.946288 4.744184 5.179277 5.201724 5.544212 5.942501 5.480510 5.021309 3.293208 5.701873 2.857488 4.083441 3.836988 6.435210 3.029270 2.188284 1.109805 2.145448 6.275553 6.588806 5.634109 6.235687 6.940987 4.624223 6.367916 5.888593 5.439785 5.582163 6.707372 5.876772 3.272613 4.696239 3.863269 4.123350 2.502939 3.088314 3.947551 1.781146 0.000000 0.995825 2.360795 9.343070 5.870735 4.468189 3.303993 6.073533 3.819043 5.336868 4.850997 6.539717 6.959397 6.635307 3.751154 5.921839 1.964213 7.468523 7.921824 8.307006 8.367296 4.462204 6.083117 7.147267 3.542421 3.845855 5.681386 5.898635 5.479275 4.121067 7.224408 6.826130 7.913087 4.799406 3.368857 3.957104 6.399458 8.041855 8.775150 7.761948 9.356610 7.743686 0.000000 0.5863333 0.2481982 0.2356572 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= 239 239 240 240 240 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 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= 13530 NPrTT= 68382 LenC2= 12542 LenP2D= 41301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.044392482437 -885.087888923904 -0.043496441468 -885.390083968941 -0.302195045037 -885.322130474167 0.067953494774 -885.498978225452 -0.176847751286 -885.508225419384 -0.009247193932 -885.508648330836 -0.000422911452 -885.508804240696 -0.000155909860 -885.508819212570 -0.000014971873 -885.509258271698 -0.000439059128 -885.509259810784 -0.000001539086 -885.509259002221 0.000000808563 -885.509260358005 -0.000001355784 -885.509260413058 -0.000000055053 -885.509260416136 -0.000000003079 -885.509260416569 -0.000000000433 -885.509260416662 -0.000000000092 -885.509260416669 -0.000000000008 -885.509260417 18 8.820082955765e+02 -5.453571367286e+03 1.991207070962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. 1.25551374e+00 6.34084842e-01 -2.16249609e-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 8 8 8 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 0.005974497 -0.017560753 0.024688303 0.023858581 0.049629891 -0.043256246 -0.057354473 -0.057226415 0.017126026 0.001382545 -0.006286038 -0.004696547 0.007381720 0.000305259 -0.006168665 0.012553689 0.005299343 -0.005451325 -0.004993709 -0.004205596 -0.002185013 0.004853542 -0.009152100 0.007685636 -0.002729017 -0.007553019 0.002891467 0.012039094 0.007098310 -0.002701981 0.022807346 0.022396400 -0.005598963 -0.002313420 0.005582955 -0.003388427 -0.017627391 -0.010805558 0.002934970 -0.008547655 -0.001314949 0.011959384 0.016167865 0.008903249 -0.005484691 -0.021734661 -0.035311794 0.024886458 -0.022364573 -0.016952508 0.006445512 -0.004371181 0.010676964 -0.000765424 -0.006737854 0.008090869 0.007350024 0.047174526 0.046115339 -0.013936703 -0.005436874 -0.000002628 0.005115269 0.001493319 0.001826841 0.000173843 0.000654082 0.000746116 -0.001304081 -0.001298645 0.002379962 -0.002239135 -0.000397787 0.000511883 -0.002556291 0.001237052 -0.000162667 -0.001381923 0.000896256 0.000314548 -0.000258698 0.000039467 0.000342734 0.001499267 -0.003855203 -0.002351690 -0.003377509 -0.001515699 0.005063144 -0.000180435 0.007252967 -0.002237274 -0.002990309 -0.004377939 -0.004144204 -0.000401333 -0.001701988 -0.000516094 -0.000080105 0.003585315 -0.001679844 0.001286468 0.000015899 0.004221915 -0.000000477 -0.005502303 0.004679922 0.001503153 0.001920343 -0.000823077 -0.001530977 -0.000776123 -0.002353262 0.001625961 0.000584860 -0.001709934 -0.000917961 0.001288504 -0.003560633 -0.001408122 0.002474372 -0.000554232 -0.001101007 -0.001999346 0.002278625 -0.003809389 0.057354473 0.013837758 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.525381755324 -885.525431075524 -0.000049320201 -885.525430216307 0.000000859217 -885.525431413944 -0.000001197637 -885.525431696654 -0.000000282711 -885.525431714451 -0.000000017797 -885.525431720071 -0.000000005621 -885.525431720235 -0.000000000163 -885.525431720274 -0.000000000040 -885.525431720274 0.000000000000 -885.525431720 10 8.810631979806e+02 -5.409319533282e+03 1.969611071113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. (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 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 -18.816465 -18.773072 -18.738817 -10.040323 -9.975493 -9.939736 -9.933877 -9.930019 -9.919441 -9.916213 -9.915363 -9.909415 -9.907965 -9.906732 -9.903839 -9.902213 -9.899662 -9.899012 -9.892707 -9.888405 -1.023366 -0.941188 -0.930233 -0.803290 -0.766929 -0.731280 -0.725230 -0.691340 -0.677373 -0.656186 -0.621465 -0.613414 -0.599920 -0.575487 -0.561434 -0.543378 -0.523629 -0.509542 -0.468790 -0.451789 -0.443239 -0.434155 -0.428032 -0.422122 -0.417312 -0.405450 -0.400396 -0.393497 -0.383406 -0.377585 -0.375394 -0.364858 -0.358112 -0.357249 -0.349991 -0.347988 -0.345032 -0.340705 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0.674189 0.683828 0.711598 0.715642 0.744239 0.756130 0.769964 0.797180 0.805741 0.807630 0.838435 0.854699 0.862953 0.864136 0.881532 0.901693 0.907147 0.922007 0.928398 0.958356 0.966319 0.972356 0.988610 0.994927 1.014585 1.026956 1.033331 1.060321 1.076379 1.084460 1.085612 1.102639 1.106262 1.132010 1.148820 1.158145 1.174866 1.186363 1.198020 1.206977 1.230005 1.244706 1.260037 1.266922 1.282921 1.291784 1.298911 1.365048 1.394126 1.398514 1.423350 1.455174 1.499946 1.522189 1.647100 1.698653 1.759520 22.358057 22.429618 22.518701 22.550318 22.598224 22.605333 22.615298 22.632583 22.649322 22.670246 22.673603 22.681717 22.692785 22.721711 22.741967 22.755567 22.766148 41.468267 41.553664 41.564992 29.115731 29.116709 29.117336 15.956104 15.956331 15.958261 15.953437 15.958562 15.953421 15.957646 15.954808 15.956847 15.956114 15.957047 15.952227 15.955753 15.956781 15.957195 15.955619 15.955504 2.502039 2.855227 2.616334 1.353747 1.429449 1.421189 1.415499 1.521577 1.502076 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2.240845 2.065891 1.910641 2.188081 2.365569 2.189978 1.796372 2.798779 2.022202 2.231343 2.364295 2.088556 2.083790 2.465022 2.227625 2.116282 2.154560 2.106222 2.258775 2.223584 2.379693 2.262664 2.447047 2.239954 2.238823 2.112395 2.159280 2.369527 2.067022 2.443481 2.138335 2.365215 2.262812 2.611561 2.541913 2.459683 2.717339 2.635254 2.488584 2.557822 2.619094 2.843924 2.787836 2.745425 2.770997 2.837497 2.869003 2.823605 2.929748 2.944710 3.010479 2.947985 3.004646 3.131898 2.952701 2.836951 2.755278 2.979592 2.842557 2.698036 2.772771 2.756831 2.674143 2.802098 2.712045 2.797749 2.753830 2.894852 2.760408 2.814165 2.868625 2.732570 2.918939 2.812242 2.899631 2.973091 3.081531 3.028256 3.173826 3.017153 3.310245 4.740847 5.153147 5.254547 57.413027 57.404644 57.413149 57.411106 57.405270 57.413588 57.399762 57.398448 57.395191 57.396425 57.389111 57.391532 57.381671 57.400681 57.400390 57.403710 57.390231 105.852634 105.839534 105.843444 8.810631979806D+02 PT6236.900S 2018-03-15T12:18:31.000+01:00 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 O O O 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 -0.427720 -0.196506 -0.185028 0.223181 -0.193053 0.259639 -0.503059 -0.477175 -0.438921 -0.555477 0.366145 -0.796908 0.369355 -0.800383 -0.447777 0.086456 -0.564994 -0.612708 -0.528420 0.123543 0.228772 0.209805 0.207160 0.240987 0.207886 0.233619 0.206762 0.234283 0.264941 0.244215 0.224889 0.230654 0.246604 0.251951 0.241322 0.238252 0.225333 0.230963 0.271599 0.247341 0.235947 0.376523 0.00000 -9.93974 -9.93388 -9.93002 -9.91944 -9.91621 -9.91536 -9.90942 -9.90797 -9.90673 -9.90384 -9.90221 -9.89966 -9.89901 -9.89271 -9.88840 -1.02337 -0.94119 -0.93023 -0.80329 -0.76693 -0.73128 -0.72523 -0.69134 -0.67737 -0.65619 -0.62147 -0.61341 -0.59992 -0.57549 -0.56143 -0.54338 -0.52363 -0.50954 -0.46879 -0.45179 -0.44324 -0.43415 -0.42803 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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 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 -18.81647 -18.77307 -18.73882 -10.04032 -9.97549 -9.93974 -9.93388 -9.93002 -9.91944 -9.91621 -9.91536 -9.90942 -9.90797 -9.90673 -9.90384 -9.90221 -9.89966 -9.89901 -9.89271 -9.88840 -1.02337 -0.94119 -0.93023 -0.80329 -0.76693 -0.73128 -0.72523 -0.69134 -0.67737 -0.65619 -0.62147 -0.61341 -0.59992 -0.57549 -0.56143 -0.54338 -0.52363 -0.50954 -0.46879 -0.45179 -0.44324 -0.43415 -0.42803 -0.42212 -0.41731 -0.40545 -0.40040 -0.39350 -0.38341 -0.37758 -0.37539 -0.36486 -0.35811 -0.35725 -0.34999 -0.34799 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|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 1.13237 0.85934 0.95311 0.89453 1.06221 1.24738 1.13456 0.27984 0.49030 0.36767 1.13253 0.85916 0.97455 0.85896 1.20713 1.02763 1.14395 0.35849 0.33515 0.33265 1.13255 0.85914 0.97657 0.86857 1.09636 1.19050 1.07315 0.31307 0.34134 0.37926 1.17435 0.81384 0.71588 0.58607 0.84936 0.87297 0.85327 0.03503 -0.01986 -0.06442 1.17434 0.81395 0.71239 0.67682 0.87914 0.85142 0.87514 0.08874 -0.00043 0.09616 1.17438 0.81383 0.72318 0.56748 0.82970 0.86331 0.87924 -0.03287 0.00250 -0.04573 1.17428 0.81413 0.71960 0.67046 0.91705 0.86188 0.88283 0.20602 0.11043 0.13265 1.17431 0.81411 0.72183 0.66551 0.88945 0.82779 0.93256 0.13655 0.07835 0.22261 1.17426 0.81420 0.71987 0.64471 0.87987 0.90269 0.88431 0.10893 0.17453 0.12415 1.17423 0.81412 0.72010 0.68455 0.88636 0.87873 0.91919 0.13561 0.10238 0.22758 1.17448 0.81359 0.75865 0.46339 0.87445 0.91438 0.75969 -0.04742 -0.14379 0.08126 1.17426 0.81418 0.72300 0.73324 0.92316 0.92951 0.84957 0.23594 0.23955 0.14462 1.17437 0.81380 0.75092 0.40175 0.90593 0.89703 0.78975 -0.10803 -0.15349 0.17524 1.17421 0.81424 0.72050 0.73691 0.91816 0.92874 0.87234 0.19136 0.23475 0.17412 1.17443 0.81395 0.74637 0.60870 0.89942 0.93253 0.74892 0.10824 0.17493 0.22229 1.17472 0.81372 0.80763 0.27767 0.89826 0.73825 0.77054 0.14751 0.18490 0.09070 1.17435 0.81389 0.74362 0.62693 0.86898 0.94346 0.81626 0.08821 0.22105 0.23954 1.17424 0.81419 0.71930 0.68704 0.87737 0.90334 0.89815 0.14686 0.19432 0.18229 1.17426 0.81416 0.72398 0.65588 0.93223 0.85772 0.89147 0.23108 0.08025 0.15531 1.17464 0.81384 0.79043 0.35301 0.82296 0.87982 0.75669 0.09534 0.01579 0.15110 0.51326 0.24297 0.51309 0.28510 0.51582 0.27460 0.51334 0.25540 0.51358 0.27795 0.51506 0.25054 0.51345 0.28020 0.50852 0.25189 0.51084 0.24730 0.51288 0.24550 0.51107 0.26970 0.51029 0.26378 0.51241 0.25003 0.50930 0.24115 0.51228 0.25618 0.51566 0.25798 0.51358 0.26105 0.50959 0.26114 0.51367 0.22133 0.50913 0.24174 0.50686 0.25875 0.47276 0.15011 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 O O O 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 -0.421297 -0.230197 -0.230501 0.183515 -0.167662 0.224995 -0.489330 -0.463073 -0.427515 -0.542852 0.351320 -0.767007 0.352730 -0.765306 -0.429777 0.096111 -0.536304 -0.597091 -0.516326 0.146374 0.243768 0.201810 0.209586 0.231258 0.208473 0.234400 0.206359 0.239587 0.241862 0.241618 0.219237 0.225931 0.237560 0.249552 0.231540 0.226359 0.225375 0.229275 0.264995 0.249128 0.234397 0.377122 0.00000 1.30077003e+00 8.02400605e-01 -2.38968155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3062 2.0395 -0.6074 3.9319 -137.4554 -116.8242 -118.9126 -15.5910 10.7055 6.0480 -13.0580 7.5732 5.4848 -15.5910 10.7055 6.0480 114.6982 17.8588 -0.4740 11.1750 51.6783 17.1927 7.5543 6.1945 -2.4506 -5.9922 -4384.6296 -1418.5970 -1176.8427 -266.7588 363.6677 -19.7841 7.0256 -2.7460 -2.5955 -1019.0067 -875.2708 -443.5591 117.2193 26.0975 2.9596 0 -885.5254317 4.944E-9 4.81E-5 -9.7083078,5.6304886,4.0778192,-11.5915612,7.959308,4.4965734 C01 [X(C17H22O3)] 1.30077 0.8024006 -0.2389682 @ -0.000029065 -0.000010526 0.000035909 0.000072370 0.000157689 -0.000205638 -0.000030154 -0.000094036 0.000006027 0.000050716 -0.000038287 -0.000091097 0.000036218 0.000059210 -0.000011288 -0.000059858 -0.000099341 0.000085918 -0.000058667 -0.000029565 -0.000008699 -0.000032760 -0.000107135 -0.000042049 0.000017810 0.000053652 0.000026272 0.000074167 0.000042881 -0.000007028 -0.000047248 0.000008322 -0.000065947 -0.000010256 0.000046828 0.000025481 -0.000070604 0.000032181 0.000052212 0.000077202 0.000013795 -0.000020180 0.000056480 0.000000838 0.000004723 0.000066553 -0.000173019 0.000191718 0.000012662 -0.000010229 -0.000009377 -0.000028521 -0.000016246 -0.000005246 0.000040263 0.000078824 -0.000004864 -0.000076855 0.000049361 -0.000018529 0.000017448 0.000012734 0.000017661 0.000008902 0.000017095 0.000001830 0.000001712 0.000029854 -0.000015588 -0.000018344 0.000033051 0.000005275 0.000006316 0.000044976 -0.000014510 0.000017705 -0.000001343 -0.000016528 0.000042194 -0.000005688 0.000003108 -0.000021235 -0.000003836 0.000000969 -0.000039647 -0.000012074 0.000023571 0.000006962 0.000000855 -0.000011432 0.000031284 -0.000000332 0.000002730 -0.000004953 -0.000003883 -0.000012858 -0.000022963 -0.000015012 0.000025998 -0.000032058 -0.000014776 0.000026903 -0.000027761 -0.000010199 0.000029661 -0.000019282 0.000024137 0.000009711 0.000008940 -0.000002931 0.000009321 0.000014276 -0.000008814 0.000002689 -0.000001860 -0.000009055 -0.000001137 -0.000006689 -0.000013800 -0.000016534 0.000002192 -0.000034894 -0.000002897 -0.000023591 0.000008738 -0.000006260 252.18009999999987 AuxInfo=1/0/N:12,14,9,18,15,19,10,7,8,17,13,20,11,5,16,4,6,3,1,2/CRV:5.3,10.3,11.3,12.3,13.3,15.3,18.1,20.1/rA:42OO1O1CCCCCCCC3CC3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s11;s6;s10s13;s1s2s6;s11;s13;s18;s3s17s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s18;s18;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000271771 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:12,14,9,18,15,19,10,7,8,17,13,20,11,5,16,4,6,3,1,2/CRV:5.3,10.3,11.3,12.3,13.3,15.3,18.1,20.1/rA:42OO1O1CCCCCCCC3CC3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s11;s6;s10s13;s1s2s6;s11;s13;s18;s3s17s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s18;s18;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27913.inp" -scrdir="/scratch/" chk=000271771-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 000271771 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 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 (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| 0.000312 0.000077 0.030168 0.006186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.937779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1673.1198522801 244 568 244 74 74 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 0 252.18009999999987 AuxInfo=1/0/N:12,14,9,18,15,19,10,7,8,17,13,20,11,5,16,4,6,3,1,2/CRV:5.3,10.3,11.3,12.3,13.3,15.3,18.1,20.1/rA:42OO1O1CCCCCCCC3CC3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s11;s6;s10s13;s1s2s6;s11;s13;s18;s3s17s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s18;s18;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307845 0.000000 8.364189 8.687773 0.000000 5.082999 4.345037 4.970086 0.000000 3.774892 2.827404 6.108458 1.575947 0.000000 2.445282 2.504403 6.315899 2.656652 1.574828 0.000000 5.269430 4.811716 5.160943 1.554941 2.552793 3.012655 0.000000 2.996455 3.358625 6.423360 3.043458 2.579628 1.574164 2.530129 0.000000 4.467180 4.682395 5.296916 2.591961 2.993500 2.584104 1.540489 1.542387 0.000000 4.288721 3.146744 6.497531 2.581690 1.554902 2.605596 3.940955 3.981586 4.448284 0.000000 5.664162 5.319912 3.663350 1.540452 2.565675 3.304968 2.596401 3.878798 3.246178 2.977320 0.000000 6.290305 5.059046 5.691449 1.564526 2.549483 3.982206 2.513162 4.383852 3.918475 3.055518 2.490199 0.000000 5.831651 5.411721 4.203630 2.570821 2.952791 3.744607 3.932775 4.769479 4.490197 2.547026 1.477773 3.164479 0.000000 2.800015 3.646228 5.647577 3.357988 2.636365 1.553857 3.850794 2.558699 3.191567 3.116648 3.278886 4.806758 3.438493 0.000000 5.253608 4.546866 5.550572 2.900231 2.578272 3.461784 4.394514 4.791105 4.923235 1.510222 2.474281 3.355278 1.367886 3.354007 0.000000 1.404835 1.253336 7.817550 3.938534 2.508355 1.538567 4.297014 2.464635 3.859678 3.087373 4.717003 4.998294 4.908109 2.528061 4.255125 0.000000 6.529691 6.485834 2.398038 2.572208 3.789017 4.237294 2.971365 4.446293 3.419801 4.343750 1.381369 3.424379 2.473422 3.982179 3.712158 5.747296 0.000000 7.102389 6.861100 3.686011 3.931752 4.471282 5.138327 5.151453 6.100830 5.660705 3.952961 2.556177 4.348120 1.522238 4.535154 2.533005 6.308173 2.871528 0.000000 7.402316 7.578397 2.450369 4.475743 5.172414 5.497757 5.337324 6.199459 5.561203 5.002190 2.939293 5.185228 2.538339 4.632574 3.729218 6.810133 2.562281 1.546276 0.000000 7.411360 7.588459 1.271467 3.948215 4.991414 5.305013 4.428302 5.634240 4.674640 5.259448 2.517244 4.707252 2.934146 4.667854 4.279189 6.776524 1.475549 2.543332 1.531354 0.000000 3.941369 2.466926 7.024759 2.155253 1.108781 2.146429 2.767199 2.781893 3.342296 2.156407 3.476152 2.644150 3.932784 3.525977 3.444760 2.568594 4.650679 5.450839 6.217500 5.950209 0.000000 5.404830 4.625058 6.224939 2.162831 2.804247 3.366620 1.109775 2.758220 2.164864 4.229576 3.513009 2.625520 4.724840 4.522079 4.965121 4.349328 4.023716 6.030127 6.363479 5.494600 2.558024 0.000000 6.317210 5.910640 4.668849 2.197813 3.523538 4.044400 1.106431 3.499903 2.193852 4.766651 2.813947 2.777899 4.260744 4.677937 4.975294 5.386607 2.734947 5.246148 5.277583 4.137935 3.773618 1.768247 0.000000 2.718614 3.795475 6.815505 4.056222 3.531281 2.195118 3.500374 1.105207 2.196658 4.787893 4.676623 5.459748 5.493092 2.695870 5.523417 2.745970 5.095573 6.725178 6.653771 6.122884 3.784591 3.773174 4.359269 0.000000 3.240830 3.114675 7.312553 3.419890 2.862312 2.202899 2.777239 1.109701 2.167782 4.300557 4.564322 4.476165 5.465517 3.504164 5.348428 2.580518 5.221769 6.880603 7.117589 6.517188 2.611052 2.541126 3.770567 1.783034 0.000000 4.730526 5.265388 4.433089 2.888389 3.405006 2.877714 2.189562 2.191073 1.105742 4.651994 2.978423 4.331609 4.177088 2.907526 4.813361 4.287311 2.851320 5.141098 4.792113 3.887291 4.031192 3.091303 2.548100 2.527406 3.092496 0.000000 5.091477 5.404168 5.824008 3.539642 3.999172 3.534672 2.179612 2.171771 1.106912 5.500484 4.227390 4.685844 5.543445 4.159494 6.018953 4.624757 4.190785 6.652905 6.437886 5.398319 4.165492 2.491232 2.509677 2.523414 2.472847 1.772945 0.000000 5.051087 3.454633 7.193254 3.021257 2.188905 3.480929 4.378526 4.714585 5.140421 1.111119 3.618991 2.924213 3.189713 4.199031 2.137915 3.754972 4.995441 4.501465 5.722035 5.960349 2.311991 4.454911 5.146735 5.607135 4.820332 5.481593 6.128896 0.000000 3.687196 2.630083 7.245351 3.525462 2.199037 2.665552 4.730598 4.186554 4.966720 1.107236 3.881215 4.122224 3.335093 3.047458 2.155649 2.640400 5.194579 4.623787 5.610667 6.010821 2.655041 4.973177 5.648109 4.812289 4.490990 5.155676 6.000370 1.748268 0.000000 6.598224 5.251071 5.918926 2.229085 2.857252 4.386849 3.499966 5.100984 4.789184 2.756909 2.706428 1.102935 2.834651 5.052121 2.824991 5.286004 3.778159 3.905198 5.013676 4.839299 3.057411 3.677402 3.780809 6.145265 5.253764 5.080621 5.652296 2.418130 3.836482 0.000000 6.267896 4.764831 6.709418 2.204410 2.745101 4.155994 2.766182 4.424994 4.154739 3.378130 3.464552 1.106219 4.123725 5.262750 4.063520 4.920384 4.407925 5.391552 6.253760 5.754436 2.368026 2.410283 3.168774 5.529955 4.239722 4.803321 4.795400 3.031569 4.323256 1.792064 0.000000 7.196271 6.095378 5.326895 2.202755 3.517578 4.817928 2.716182 4.997810 4.212432 4.081105 2.772497 1.105271 3.631750 5.528689 4.135557 5.957796 3.286064 4.544622 5.213532 4.516367 3.648947 2.896720 2.518810 6.045953 5.120216 4.543391 4.830351 3.980532 5.166466 1.784599 1.791212 0.000000 3.823700 4.572122 4.573531 3.099483 2.929865 2.199341 3.504968 2.809636 2.870388 3.509130 2.654483 4.602623 3.029242 1.101689 3.391228 3.491883 3.060114 3.952494 3.786468 3.657152 3.923349 4.384178 4.124033 3.011668 3.863331 2.264240 3.838466 4.575048 3.728625 4.905672 5.229099 5.137631 0.000000 2.423075 3.956527 6.260357 4.339065 3.575600 2.190154 4.579852 2.785199 3.603289 4.106116 4.295806 5.823139 4.494437 1.102090 4.402521 2.730222 4.828853 5.479527 5.397346 5.412249 4.321022 5.197083 5.401512 2.464458 3.721936 3.279948 4.386758 5.166951 3.852671 6.126728 6.207294 6.524381 1.789930 0.000000 3.143391 3.755595 5.918248 3.750705 2.888994 2.213264 4.586002 3.535757 4.174279 2.772996 3.481605 5.020135 3.154953 1.103070 2.799837 2.833482 4.335417 4.145446 4.451089 4.837131 3.824644 5.240061 5.394369 3.732696 4.370695 3.879198 5.194047 3.867713 2.505200 5.023820 5.530820 5.813462 1.780193 1.785323 0.000000 5.822125 5.115635 6.169149 3.989239 3.567730 4.348020 5.493506 5.771738 5.990723 2.232751 3.468417 4.283046 2.128802 4.081227 1.099874 4.921741 4.596215 2.731692 4.055650 4.914693 4.347982 6.040195 6.053639 6.433998 6.323620 5.831947 7.092120 2.614081 2.507695 3.568110 4.952858 5.034941 4.195704 5.038256 3.290694 0.000000 7.288887 7.072336 4.574023 4.737182 4.985973 5.582164 6.049872 6.723677 6.479324 4.167577 3.478371 5.131611 2.171488 4.856640 2.661217 6.569278 3.923605 1.105257 2.193023 3.501003 5.962470 6.885379 6.251735 7.286342 7.507384 5.960595 7.513674 4.691477 4.636199 4.539784 6.109643 5.451840 4.440619 5.740667 4.232730 2.408154 0.000000 7.970862 7.502828 3.835578 4.218048 4.978761 5.872149 5.424369 6.751448 6.172077 4.469357 2.950366 4.260429 2.155176 5.465469 3.119226 7.060057 3.149431 1.110098 2.167628 2.843139 5.843420 6.234928 5.359885 7.474822 7.440750 5.735095 7.110690 4.792254 5.271778 3.723419 5.325042 4.261104 4.863336 6.455594 5.133494 3.284598 1.780102 0.000000 6.818716 6.813824 2.600067 2.823170 4.179736 4.534635 2.628722 4.359040 3.050553 5.027972 2.166266 3.635620 3.482744 4.469436 4.630024 6.063177 1.094779 3.951774 3.529218 2.175073 4.883785 3.656739 2.074070 4.989291 5.054000 2.546969 3.578772 5.630072 5.891156 4.243840 4.483390 3.301221 3.545715 5.204934 5.029231 5.583309 5.014623 4.123968 0.000000 8.458100 8.653326 2.597526 5.499599 6.248683 6.598840 6.333286 7.282856 6.584580 5.998066 3.961365 6.073913 3.503673 5.688687 4.642163 7.895571 3.443220 2.210274 1.103781 2.155196 7.280305 7.359772 6.165903 7.711111 8.205899 5.778095 7.410480 6.653967 6.595789 5.834752 7.165958 5.992697 4.838109 6.401283 5.457300 4.806252 2.585576 2.486439 4.304638 0.000000 6.839461 7.311317 2.946288 4.744183 5.179276 5.201724 5.544213 5.942501 5.480510 5.021309 3.293208 5.701873 2.857489 4.083441 3.836988 6.435210 3.029270 2.188284 1.109805 2.145448 6.275553 6.588806 5.634109 6.235687 6.940987 4.624224 6.367916 5.888593 5.439786 5.582163 6.707372 5.876771 3.272613 4.696239 3.863270 4.123351 2.502939 3.088314 3.947551 1.781145 0.000000 0.995825 2.360795 9.343069 5.870736 4.468189 3.303994 6.073533 3.819043 5.336868 4.850998 6.539717 6.959397 6.635307 3.751154 5.921839 1.964213 7.468523 7.921823 8.307006 8.367296 4.462205 6.083118 7.147268 3.542420 3.845856 5.681386 5.898636 5.479275 4.121067 7.224408 6.826131 7.913087 4.799406 3.368857 3.957104 6.399458 8.041854 8.775150 7.761947 9.356610 7.743686 0.000000 C17H22O3 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 0 252.18009999999987 AuxInfo=1/0/N:12,14,9,18,15,19,10,7,8,17,13,20,11,5,16,4,6,3,1,2/CRV:5.3,10.3,11.3,12.3,13.3,15.3,18.1,20.1/rA:42OO1O1CCCCCCCC3CC3CC3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s5;s4;s4;s11;s6;s10s13;s1s2s6;s11;s13;s18;s3s17s19;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s14;s14;s14;s15;s18;s18;s17;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5863333 0.2481982 0.2356572 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= 13530 NPrTT= 68382 LenC2= 12542 LenP2D= 41301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.95D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.071611929852 -885.223358887133 -0.151746957281 -885.322893054210 -0.099534167077 -882.781478872763 2.541414181447 -885.106996136912 -2.325517264149 -885.341380416831 -0.234384279919 -885.491045699654 -0.149665282823 -885.521519202204 -0.030473502550 -885.524824159195 -0.003304956991 -885.525012924478 -0.000188765282 -885.525058992624 -0.000046068147 -885.525067723801 -0.000008731176 -885.525407549464 -0.000339825664 -885.525409436969 -0.000001887504 -885.525407554320 0.000001882649 -885.525409862082 -0.000002307762 -885.525409947396 -0.000000085314 -885.525409950362 -0.000000002966 -885.525409950820 -0.000000000458 -885.525409950916 -0.000000000096 -885.525409950915 0.000000000000 -885.525409951 21 8.810633001099e+02 -5.409319818859e+03 1.969611256518e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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= 402652516 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= 860000000 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= 1.26D-14 1.00D-09 XBig12= 4.73D+02 1.67D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.36D+02 2.82D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.92D-01 3.56D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.80D-04 7.33D-04. 71 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.60D-08 7.84D-06. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D-12 7.78D-08. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.57D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.684 -23.107 180.358 16.674 -6.582 157.856 419.810 -125.885 374.350 69.146 -46.233 292.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7116.900S 2018-03-15T12:48:29.000+01:00 -18.81646 -18.77307 -18.73882 -10.04032 -9.97549 -9.93973 -9.93388 -9.93002 -9.91944 -9.91621 -9.91537 -9.90942 -9.90797 -9.90673 -9.90383 -9.90221 -9.89966 -9.89901 -9.89270 -9.88840 -1.02336 -0.94119 -0.93023 -0.80329 -0.76693 -0.73128 -0.72523 -0.69134 -0.67737 -0.65619 -0.62146 -0.61341 -0.59992 -0.57549 -0.56143 -0.54338 -0.52363 -0.50954 -0.46879 -0.45179 -0.44324 -0.43415 -0.42803 -0.42212 -0.41731 -0.40545 -0.40039 -0.39350 -0.38341 -0.37758 -0.37539 -0.36486 -0.35811 -0.35725 -0.34999 -0.34799 -0.34503 -0.34070 -0.33097 -0.32646 -0.32484 -0.31680 -0.31047 -0.30439 -0.30115 -0.29416 -0.28348 -0.28021 -0.27162 -0.26392 -0.25144 -0.23481 -0.20736 -0.18713 -0.09787 -0.05953 -0.02338 0.02714 0.03527 0.06968 0.07335 0.08818 0.09054 0.09935 0.10303 0.10996 0.11601 0.11831 0.12129 0.12380 0.13085 0.13500 0.13816 0.14129 0.14360 0.14657 0.15256 0.15826 0.16147 0.16618 0.17005 0.17848 0.18153 0.18647 0.19036 0.19365 0.19523 0.20060 0.20308 0.20813 0.22086 0.22338 0.22614 0.23878 0.24719 0.24869 0.25522 0.26052 0.26638 0.27822 0.28343 0.28626 0.28924 0.30581 0.31401 0.31871 0.33155 0.33837 0.34253 0.34393 0.35191 0.36005 0.36214 0.37247 0.37347 0.37634 0.38823 0.39725 0.41005 0.41228 0.41759 0.43111 0.44024 0.44408 0.44820 0.45622 0.46755 0.46984 0.48011 0.48819 0.49122 0.50329 0.50821 0.52389 0.53137 0.54497 0.54563 0.56071 0.57085 0.57925 0.58393 0.59455 0.61000 0.61977 0.62357 0.64187 0.66023 0.67419 0.68383 0.71161 0.71565 0.74425 0.75613 0.76996 0.79718 0.80574 0.80764 0.83843 0.85471 0.86296 0.86415 0.88153 0.90169 0.90715 0.92201 0.92840 0.95836 0.96632 0.97236 0.98861 0.99494 1.01458 1.02696 1.03334 1.06032 1.07638 1.08446 1.08561 1.10264 1.10626 1.13201 1.14882 1.15814 1.17486 1.18636 1.19802 1.20698 1.23000 1.24470 1.26004 1.26694 1.28292 1.29179 1.29892 1.36504 1.39413 1.39850 1.42335 1.45518 1.49994 1.52219 1.64710 1.69865 1.75952 22.35806 22.42962 22.51870 22.55032 22.59822 22.60533 22.61530 22.63259 22.64932 22.67025 22.67360 22.68172 22.69279 22.72171 22.74197 22.75557 22.76615 41.46827 41.55367 41.56499 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 O O O 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 -0.421280 -0.230195 -0.230502 0.184025 -0.168369 0.225341 -0.489331 -0.463074 -0.427653 -0.542647 0.351043 -0.767063 0.352720 -0.765396 -0.429749 0.096108 -0.536255 -0.597132 -0.516241 0.146335 0.243883 0.201833 0.209600 0.231248 0.208475 0.234436 0.206374 0.239565 0.241857 0.241600 0.219227 0.225928 0.237568 0.249553 0.231562 0.226341 0.225385 0.229278 0.264997 0.249115 0.234371 0.377118 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 O O O C C C C C C C C C C C C C C C C C -0.044163 -0.230195 -0.230502 0.184025 0.075514 0.225341 -0.077898 -0.023350 0.013157 -0.061226 0.351043 -0.080308 0.352720 -0.046713 -0.203408 0.096108 -0.271258 -0.142469 -0.032754 0.146335 0.00000 1.30107328e+00 -7.88689987e-01 2.79402214e-01 2.22683914e+02 -2.31068213e+01 1.80358399e+02 1.66743443e+01 -6.58173492e+00 1.57855754e+02 -20.1677 -7.6613 -0.0005 -0.0003 -0.0002 4.5453 42.4207 45.1205 72.6242 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 42.3631 45.0740 72.5332 82.6662 145.0750 152.3701 175.3594 203.5485 215.5066 224.7806 239.9016 247.0015 276.7441 284.4350 288.4366 301.5671 319.9292 335.9061 348.8725 384.6154 394.0531 407.9669 441.3541 467.7934 491.5031 511.3312 518.9213 537.9920 561.7207 595.2326 599.9128 621.8406 655.1202 700.8234 723.2668 724.6642 764.3880 795.1361 799.8680 827.6576 833.1902 863.3466 867.1022 888.4511 901.0308 928.2101 929.2450 947.9628 973.8887 989.9552 997.2190 1009.9738 1025.2466 1030.8724 1034.1759 1054.6093 1072.4030 1089.3493 1102.2848 1134.4758 1147.5012 1150.7267 1172.2493 1181.9506 1186.0606 1199.6182 1205.1992 1217.6030 1250.9632 1271.1773 1276.7068 1282.5620 1291.8143 1300.0194 1319.1510 1327.7467 1337.4315 1340.9650 1345.5073 1349.5371 1359.1863 1380.5205 1398.7234 1400.6553 1443.0896 1455.5682 1459.1140 1461.5723 1464.0223 1469.1977 1479.6049 1481.0674 1486.6411 1490.3370 1566.4171 1587.0222 1633.3377 1653.3209 2956.2987 2965.2376 2971.4190 2972.2726 2977.7272 2977.9781 2993.6662 2994.8225 3004.7857 3011.4159 3031.8585 3043.9538 3045.8187 3056.5866 3070.9043 3071.1015 3088.9602 3095.7439 3098.4947 3108.7765 3151.5407 3509.1773 10.8098 7.4778 4.1083 3.7380 4.8039 2.8951 3.9529 1.8304 3.9105 1.7054 2.6885 2.3981 1.6300 2.0220 2.2371 1.9355 2.2665 3.4409 3.0389 2.4674 3.5981 4.2242 3.3008 3.3669 3.9431 3.2742 2.9753 2.9911 3.0254 1.2908 3.0699 3.3961 3.4956 3.2807 4.4898 3.9063 2.6615 2.7623 2.2585 1.5443 2.7389 1.7496 2.4083 2.0405 1.4948 2.3450 1.7538 2.1069 1.8429 1.9028 2.2064 1.7688 2.2345 2.1832 2.4392 2.9285 1.9913 1.6353 1.7933 2.3934 1.6464 1.3770 1.8913 1.4601 2.0401 1.5994 1.8011 1.8248 1.5773 1.7659 2.1739 2.0150 1.5486 1.4026 1.5886 1.3381 1.5169 1.4206 1.4686 1.6887 1.3608 1.2547 1.1998 2.4254 1.0896 1.0896 1.0915 1.0777 1.0606 1.0810 1.0600 1.0721 1.0685 1.0582 10.3592 6.8251 8.9093 7.2933 1.0682 1.0664 1.0644 1.0593 1.0414 1.0624 1.0815 1.0619 1.0366 1.0905 1.0960 1.0964 1.0980 1.1010 1.0958 1.0994 1.0991 1.0905 1.0992 1.1001 1.0901 1.0640 0.0114 0.0090 0.0127 0.0151 0.0596 0.0396 0.0716 0.0447 0.1070 0.0508 0.0912 0.0862 0.0735 0.0964 0.1097 0.1037 0.1367 0.2287 0.2179 0.2150 0.3292 0.4142 0.3788 0.4341 0.5612 0.5044 0.4720 0.5101 0.5624 0.2695 0.6510 0.7737 0.8839 0.9494 1.3838 1.2086 0.9162 1.0290 0.8514 0.6233 1.1203 0.7683 1.0668 0.9490 0.7150 1.1904 0.8923 1.1155 1.0298 1.0987 1.2927 1.0630 1.3838 1.3670 1.5370 1.9190 1.3493 1.1434 1.2837 1.8149 1.2773 1.0743 1.5312 1.2018 1.6909 1.3561 1.5414 1.5940 1.4543 1.6812 2.0877 1.9529 1.5226 1.3966 1.6288 1.3898 1.5987 1.5051 1.5664 1.8120 1.4811 1.4089 1.3831 2.8035 1.3369 1.3601 1.3692 1.3564 1.3393 1.3748 1.3673 1.3856 1.3914 1.3848 14.9758 10.1281 14.0038 11.7460 5.5003 5.5242 5.5372 5.5140 5.4404 5.5513 5.7108 5.6116 5.5141 5.8264 5.9357 5.9853 6.0017 6.0606 6.0888 6.1092 6.1789 6.1578 6.2179 6.2643 6.3790 7.7194 1.4606 2.8499 1.4207 0.5355 0.5766 4.7803 0.4903 0.7083 1.1089 0.6294 0.6960 0.4842 0.3192 1.8317 0.5773 0.0890 3.1793 1.9439 3.3677 1.3642 1.8818 7.0740 2.1253 0.5636 9.3869 9.3359 3.8464 4.0515 1.1195 95.8284 44.3818 2.3256 3.1715 20.2197 9.9612 9.7155 2.8825 3.2881 7.2600 4.6709 6.1543 19.4709 3.8315 6.6293 9.0937 2.3983 2.8210 4.6612 43.2008 10.7289 5.6657 15.5789 118.9209 68.6274 83.5270 13.7474 0.7415 5.0931 4.1564 1.3770 17.5505 10.6356 20.8855 6.6181 4.1241 45.2362 0.3062 2.4237 0.5913 41.2712 21.4461 26.8639 6.9466 3.9046 6.7503 1.2110 4.1468 2.7453 4.2318 8.6277 1.2370 10.9837 9.6375 17.1066 14.4864 22.3774 13.1875 2.7666 10.5206 11.6858 8.7791 10.6659 16.3575 26.8412 46.6284 325.9937 189.1393 5.0862 16.9497 23.5340 22.7933 9.7481 32.7315 33.5747 27.7322 26.8970 11.2733 19.5477 29.3684 29.8031 34.9948 38.6007 14.3124 37.1266 24.4388 23.5589 17.3355 19.8824 6.1694 27.4103 8 8 8 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 0.08 0.47 0.06 -0.16 -0.47 -0.24 0.13 -0.01 -0.21 0.00 0.02 0.03 0.00 0.01 0.02 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.06 0.00 0.00 0.03 0.01 0.03 0.04 -0.01 -0.01 0.10 -0.04 -0.01 0.02 -0.01 0.00 0.11 -0.04 -0.03 -0.07 0.03 0.00 -0.04 -0.02 0.00 0.13 0.02 -0.06 0.05 0.06 -0.02 -0.08 0.01 0.02 0.02 -0.01 0.03 0.01 -0.01 0.01 0.01 -0.03 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