Gaussian 09 GINC-KIMIK2028 CBGUSER 000221386 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.2422999999999 0 1 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,18.1/rA:42SO1NCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s2s3s6;s3;s3;s1s11;s1s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3912.inp" -scrdir="/scratch/" chk=000221386.chk nprocshared=4 mem=7GB #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 000221386 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 32 16 14 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 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 13 14 10 10 11 12 5 7 8 9 6 20 21 10 22 23 15 16 24 25 26 27 28 29 13 30 31 14 32 33 34 35 36 37 17 38 18 39 19 40 19 41 42 1.8151 1.8158 1.2219 1.4128 1.4887 1.4827 1.5532 1.5301 1.5396 1.5433 1.5318 1.1075 1.1114 1.5141 1.1113 1.112 1.4013 1.4076 1.0954 1.0949 1.0967 1.0959 1.0951 1.0949 1.5254 1.1133 1.1204 1.5262 1.1172 1.117 1.1072 1.1073 1.1072 1.1051 1.3997 1.0885 1.3953 1.0896 1.396 1.0887 1.3993 1.0887 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 10 11 5 5 5 7 7 8 4 4 4 6 6 20 5 5 5 10 10 22 4 4 15 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 3 3 3 13 13 30 3 3 3 14 14 32 1 1 1 11 11 34 1 1 1 12 12 36 7 7 17 7 7 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 11 12 12 7 8 9 8 9 9 6 20 21 20 21 21 10 22 23 22 23 23 15 16 16 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 13 30 31 30 31 31 14 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 102.2505 117.902 122.9343 114.7833 110.2394 108.9126 108.7575 112.5974 107.8103 108.4361 113.1116 110.1301 109.6177 109.4832 109.3327 104.8342 110.4822 110.1701 109.8343 108.3187 112.1923 105.7227 122.399 119.1035 118.4904 111.7453 111.8854 110.9215 108.0197 106.9235 107.093 111.0565 111.4552 112.0797 107.4877 107.0883 107.4297 118.8088 123.2284 117.8921 111.7891 108.4047 108.3734 111.2517 109.9257 106.9303 111.9 109.5695 108.1477 110.5459 110.539 105.9367 109.8642 110.3946 107.0483 111.3311 111.3578 106.7205 109.1117 107.003 110.2499 111.4967 111.9344 106.9177 120.6612 120.7121 118.6254 120.8442 119.8286 119.3271 120.3923 119.6343 119.9731 120.186 119.8914 119.9223 119.4243 120.3569 120.2182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 4 4 16 16 4 4 15 15 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 7 7 38 38 7 7 39 39 15 15 40 40 16 16 41 41 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 14 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 34 35 12 36 37 2 6 2 6 13 30 31 13 30 31 14 32 33 14 32 33 6 20 21 6 20 21 6 20 21 15 16 15 16 15 16 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 17 38 17 38 18 39 18 39 1 34 35 1 34 35 1 34 35 1 36 37 1 36 37 1 36 37 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 42 51.6242 -71.5343 172.6764 -51.9982 -172.7626 71.3148 -11.8759 171.0821 -167.1286 15.8294 -92.2491 144.7663 29.0503 64.9839 -58.0007 -173.7167 89.9367 -33.0433 -148.0788 -66.0165 171.0035 55.968 54.8433 -68.0216 177.1355 -69.1599 167.9752 53.1323 172.8447 49.9799 -64.863 -130.1636 50.8168 -8.3174 172.663 111.2535 -67.7661 -174.7659 63.9599 -55.5567 62.6392 -58.635 -178.1516 -56.568 -177.8422 62.6412 -178.9178 61.2617 -59.1846 -59.3904 -179.2109 60.3428 62.7859 -57.0346 -177.481 173.2667 53.6205 -62.4444 -63.5102 176.8435 60.7786 50.8155 -68.8307 175.1043 -32.2343 144.6671 88.5225 -94.5762 -155.1601 21.7413 -179.4526 0.1267 -0.4273 179.1521 179.4717 -0.3807 0.4135 -179.4388 -58.5682 64.0382 -176.9923 62.784 -174.6096 -55.6401 -178.9651 -56.3586 62.6109 60.0116 177.9867 -62.2935 -177.5636 -59.5885 60.1312 -60.5918 57.3833 177.1031 0.1296 179.9222 -179.4585 0.3342 -0.1002 -179.8915 179.7529 -0.0384 0.1915 179.901 -179.6005 0.109 -0.2056 -179.9154 179.5857 -0.1242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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= 66897 LenC2= 12026 LenP2D= 38028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.29D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00190 0.00245 0.00263 0.00306 0.00490 0.00625 0.00678 0.00796 0.01384 0.01634 0.01868 0.02062 0.02100 0.02107 0.02115 0.02123 0.02130 0.02132 0.02192 0.02815 0.03318 0.03565 0.04157 0.04203 0.04687 0.04924 0.05087 0.05191 0.05247 0.05316 0.05391 0.05416 0.05420 0.05501 0.05526 0.05609 0.05984 0.06059 0.06300 0.08733 0.08806 0.08984 0.09164 0.09390 0.09551 0.10399 0.11203 0.11542 0.12642 0.12896 0.13301 0.15189 0.15643 0.15854 0.15950 0.15992 0.15999 0.16000 0.16002 0.16003 0.16008 0.16046 0.16064 0.16103 0.16533 0.17623 0.20159 0.21985 0.22002 0.22206 0.22270 0.23094 0.23597 0.23798 0.25501 0.26109 0.26656 0.27983 0.28183 0.28561 0.28668 0.29196 0.29640 0.30528 0.31151 0.31457 0.31810 0.31895 0.32212 0.32425 0.32450 0.32481 0.32861 0.32891 0.32898 0.32990 0.33081 0.33204 0.33635 0.34082 0.34161 0.34216 0.34262 0.34327 0.34559 0.34908 0.34962 0.35002 0.35096 0.35285 0.38779 0.41513 0.41829 0.45167 0.45861 0.46005 0.47535 0.52493 0.88730 RFO step: Lambda=-1.20184725D-08. 1 2 3 0.00145856 0.00000108 0.00000000 0.00000070 0.00000006 0.00000006 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 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 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 3.58974 3.57922 2.40529 2.64218 2.79797 2.78901 2.95893 2.92639 2.93124 2.94786 2.91178 2.08685 2.09147 2.90582 2.09297 2.09563 2.68203 2.68987 2.08930 2.08867 2.08937 2.08880 2.09091 2.08761 2.90587 2.09316 2.08642 2.91729 2.08150 2.09498 2.08416 2.08381 2.08453 2.08607 2.67451 2.06829 2.66598 2.07168 2.66774 2.07185 2.67369 2.07143 2.07070 1.68080 2.07697 2.18853 2.01680 1.92762 1.91507 1.88050 1.96201 1.89517 1.88099 1.99902 1.92166 1.89347 1.89320 1.90908 1.84084 1.94773 1.92531 1.90974 1.90990 1.90935 1.85969 2.14412 2.08924 2.04971 1.94317 1.96601 1.91250 1.88177 1.87587 1.88128 1.93432 1.92550 1.94531 1.89123 1.88307 1.88252 2.10864 2.12382 2.05070 1.95340 1.90430 1.86286 1.91452 1.92322 1.90439 1.95415 1.91620 1.89985 1.91482 1.89921 1.87789 1.95105 1.89468 1.83439 1.93653 1.93658 1.90731 1.94660 1.83803 1.89648 1.93600 1.93558 1.90819 2.11768 2.09525 2.07024 2.12064 2.08995 2.07259 2.10126 2.08771 2.09421 2.09894 2.08920 2.09505 2.07814 2.10308 2.10196 0.91047 -1.23130 3.01279 -0.91045 -3.01188 1.22845 -0.01827 3.13154 -3.11261 0.03720 -1.97038 2.19062 0.13504 1.12852 -0.99366 -3.04924 1.96304 -0.16827 -2.21971 -1.13274 3.01913 0.96769 1.05139 -1.08743 -3.09378 -1.12102 3.02335 1.01699 3.11877 0.97995 -1.02641 -2.21913 0.93972 -0.07385 3.08500 2.00566 -1.11868 -3.01723 1.14962 -0.94445 1.11364 -1.00269 -3.09676 -0.97414 -3.09047 1.09865 3.13496 1.04025 -1.05068 -1.06014 3.12833 1.03740 1.06954 -1.02517 -3.11611 -3.02551 1.13063 -0.90985 -0.87134 -2.99839 1.24432 1.12815 -0.99890 -3.03938 0.04403 -3.10586 2.17994 -0.96995 -2.07186 1.06143 -3.12373 0.01317 0.00097 3.13787 3.12603 -0.01759 0.00077 3.14034 -1.06075 1.05699 -3.10231 1.05554 -3.10991 -0.98603 -3.13072 -1.01298 1.11091 1.06907 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0.00000 -0.00008 -0.00010 -0.00001 0.00002 0.00003 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 0.00004 0.00000 -0.00008 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00017 -0.00005 0.00002 0.00006 0.00006 -0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00008 0.00012 -0.00002 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00005 -0.00005 0.00008 0.00000 0.00006 -0.00014 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00005 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00024 0.00027 -0.00032 -0.00025 -0.00027 0.00038 0.00031 -0.00038 -0.00045 -0.00114 -0.00112 -0.00103 -0.00045 -0.00044 -0.00035 0.00115 0.00127 0.00122 0.00042 0.00054 0.00049 -0.00024 -0.00027 -0.00024 -0.00021 -0.00024 -0.00021 -0.00018 -0.00022 -0.00019 0.00037 0.00046 0.00035 0.00044 0.00034 0.00042 -0.00005 -0.00004 -0.00005 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00010 -0.00010 -0.00010 -0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00070 -0.00059 -0.00058 -0.00069 -0.00058 -0.00056 -0.00071 -0.00060 -0.00058 -0.00082 -0.00075 -0.00087 -0.00080 -0.00088 -0.00080 0.00001 0.00002 -0.00007 -0.00006 -0.00001 0.00001 0.00007 0.00009 -0.00003 0.00002 -0.00003 -0.00007 -0.00002 -0.00006 -0.00011 -0.00006 -0.00011 0.00007 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00004 -0.00009 -0.00010 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00003 0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00000 -0.00004 -0.00001 3.58967 3.57912 2.40528 2.64220 2.79800 2.78906 2.95895 2.92640 2.93123 2.94786 2.91179 2.08686 2.09146 2.90580 2.09299 2.09561 2.68203 2.68988 2.08931 2.08868 2.08937 2.08880 2.09092 2.08762 2.90590 2.09320 2.08642 2.91721 2.08150 2.09499 2.08416 2.08382 2.08453 2.08607 2.67451 2.06829 2.66599 2.07168 2.66774 2.07185 2.67369 2.07143 2.07070 1.68063 2.07692 2.18855 2.01686 1.92767 1.91504 1.88049 1.96197 1.89519 1.88099 1.99905 1.92165 1.89347 1.89322 1.90906 1.84082 1.94768 1.92533 1.90974 1.90982 1.90947 1.85967 2.14408 2.08927 2.04971 1.94318 1.96601 1.91249 1.88176 1.87588 1.88129 1.93433 1.92549 1.94531 1.89123 1.88307 1.88252 2.10862 2.12382 2.05071 1.95346 1.90425 1.86286 1.91451 1.92327 1.90433 1.95424 1.91620 1.89991 1.91468 1.89919 1.87791 1.95107 1.89470 1.83439 1.93656 1.93655 1.90727 1.94663 1.83800 1.89651 1.93594 1.93559 1.90821 2.11769 2.09524 2.07025 2.12063 2.08995 2.07260 2.10126 2.08772 2.09421 2.09894 2.08920 2.09504 2.07815 2.10308 2.10196 0.91076 -1.23106 3.01306 -0.91077 -3.01213 1.22819 -0.01789 3.13185 -3.11299 0.03675 -1.97152 2.18950 0.13401 1.12806 -0.99410 -3.04959 1.96420 -0.16700 -2.21849 -1.13232 3.01967 0.96818 1.05115 -1.08770 -3.09403 -1.12123 3.02311 1.01678 3.11858 0.97973 -1.02660 -2.21876 0.94018 -0.07350 3.08544 2.00599 -1.11825 -3.01728 1.14958 -0.94449 1.11357 -1.00276 -3.09683 -0.97421 -3.09054 1.09858 3.13487 1.04015 -1.05078 -1.06016 3.12831 1.03738 1.06948 -1.02523 -3.11616 -3.02621 1.13004 -0.91043 -0.87203 -2.99897 1.24375 1.12744 -0.99949 -3.03996 0.04320 -3.10661 2.17907 -0.97075 -2.07274 1.06063 -3.12372 0.01319 0.00090 3.13780 3.12601 -0.01759 0.00084 3.14043 -1.06078 1.05701 -3.10234 1.05547 -3.10992 -0.98609 -3.13083 -1.01303 1.11080 1.06914 3.11201 -1.04723 -3.08198 -1.03911 1.08483 -1.03177 1.01110 3.13504 -0.00189 3.13846 -3.13886 0.00149 -0.00161 3.14089 -3.14121 0.00129 0.00111 3.14135 -3.13924 0.00100 0.00061 -3.13964 3.14129 0.00104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.005916 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.879627e-08 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 13 14 10 10 11 12 5 7 8 9 6 20 21 10 22 23 15 16 24 25 26 27 28 29 13 30 31 14 32 33 34 35 36 37 17 38 18 39 19 40 19 41 42 1.8996 1.894 1.2728 1.3982 1.4806 1.4759 1.5658 1.5486 1.5511 1.5599 1.5408 1.1043 1.1068 1.5377 1.1076 1.109 1.4193 1.4234 1.1056 1.1053 1.1056 1.1053 1.1065 1.1047 1.5377 1.1077 1.1041 1.5438 1.1015 1.1086 1.1029 1.1027 1.1031 1.1039 1.4153 1.0945 1.4108 1.0963 1.4117 1.0964 1.4149 1.0962 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 10 10 11 5 5 5 7 7 8 4 4 4 6 6 20 5 5 5 10 10 22 4 4 15 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 3 3 3 13 13 30 3 3 3 14 14 32 1 1 1 11 11 34 1 1 1 12 12 36 7 7 17 7 7 18 15 15 19 16 16 19 17 17 18 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 11 12 12 7 8 9 8 9 9 6 20 21 20 21 21 10 22 23 22 23 23 15 16 16 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 13 30 31 30 31 31 14 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 96.3027 119.0016 125.3934 115.5544 110.4442 109.7253 107.7449 112.4151 108.5852 107.7728 114.5352 110.1032 108.4879 108.4723 109.3821 105.4724 111.5966 110.3121 109.4199 109.4291 109.3975 106.5524 122.8488 119.7047 117.4395 111.3353 112.6441 109.5783 107.8173 107.4796 107.7894 110.8286 110.323 111.4582 108.3595 107.8919 107.8605 120.8161 121.686 117.4962 111.9215 109.1083 106.734 109.6941 110.1922 109.1133 111.9647 109.7904 108.8532 109.7111 108.8167 107.5952 111.7869 108.5573 105.1028 110.955 110.9581 109.2807 111.5318 105.3116 108.6606 110.9244 110.9007 109.3313 121.3342 120.0491 118.6161 121.5036 119.7455 118.7508 120.3933 119.6172 119.9895 120.2603 119.7025 120.0372 119.0689 120.4978 120.4333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 7 7 7 8 8 8 9 9 9 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 20 20 20 21 21 21 5 5 22 22 23 23 4 4 16 16 4 4 15 15 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 7 7 38 38 7 7 39 39 15 15 40 40 16 16 41 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 13 14 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 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-52.1306 -49.9244 -171.7951 71.294 64.6382 -57.2325 -174.1434 2.5225 -177.9529 124.9015 -55.5738 -118.709 60.8157 -178.9766 0.7543 0.0556 179.7866 179.1083 -1.0081 0.0443 179.928 -60.7765 60.5611 -177.7495 60.4778 -178.1846 -56.4951 -179.3769 -58.0392 63.6502 61.2534 178.304 -60.0025 -176.5859 -59.5353 62.1582 -59.1137 57.9369 179.6303 -0.1098 179.8201 -179.8445 0.0854 -0.091 179.9602 -179.9757 0.0755 0.0621 179.9866 -179.8675 0.057 0.0364 -179.8881 179.985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.2422999999999 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,18.1/rA:42SO1NCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s2s3s6;s3;s3;s1s11;s1s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.774296 0.000000 3.102514 2.270006 0.000000 7.540572 4.327042 5.027398 0.000000 6.469131 2.831836 3.727139 1.553154 0.000000 5.015991 2.411074 2.507986 2.574180 1.531795 0.000000 7.598956 5.163761 5.224700 1.530133 2.529404 2.986506 0.000000 7.652640 4.752967 5.577810 1.539616 2.516513 3.112396 2.553857 0.000000 8.917522 5.193742 6.207984 1.543294 2.517062 3.902823 2.483472 2.501007 0.000000 4.172571 1.221920 1.412810 3.900315 2.502411 1.514112 4.426728 4.403286 5.018030 0.000000 2.739166 2.720500 1.488710 6.354166 4.947652 3.865272 6.676108 6.835776 7.442662 2.486118 0.000000 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3.083202 2.500218 0.000000 5.669204 3.159761 2.806680 2.801104 2.177217 1.108962 2.682875 3.426027 4.226534 2.174163 4.207505 2.937176 5.273287 4.193776 3.287847 3.062246 4.073110 3.890252 4.338877 2.567768 3.088751 1.776598 0.000000 8.851051 6.209583 6.568428 2.208237 3.522078 4.166450 2.877474 1.105611 2.729622 5.634229 7.969552 6.546366 8.602003 7.117168 2.882539 4.238372 4.221362 5.242584 5.244740 4.369145 3.740260 3.875464 4.318352 0.000000 7.121052 5.142686 5.030313 2.224372 2.873925 2.863400 2.847624 1.105278 3.505762 4.318167 6.464170 4.843604 7.023520 5.350597 2.862659 4.192240 4.189952 5.190182 5.198421 3.902050 3.198219 2.294887 3.038038 1.786573 0.000000 7.792414 5.074176 5.623464 2.185838 2.731408 3.407003 3.524918 1.105646 2.762925 4.632832 6.901338 5.824732 7.365664 6.225809 4.020001 4.735612 5.434866 5.982281 6.282895 3.724015 2.470778 2.999810 4.002893 1.783023 1.786284 0.000000 10.084557 6.177065 7.273343 2.209392 3.504059 4.796700 2.779391 2.769521 1.105343 6.039913 8.520217 7.671048 9.408477 8.544032 3.523810 3.459740 4.604378 4.554417 5.045969 3.756579 3.744143 5.059013 4.947432 2.523575 3.784255 3.147828 0.000000 9.233580 5.102821 6.508990 2.203771 2.756459 4.217816 3.495654 2.740991 1.106462 5.190367 7.609031 7.139506 8.358443 7.876563 4.542618 4.126442 5.791108 5.467486 6.187903 3.048545 2.488502 4.468598 4.751267 3.037514 3.784593 2.527627 1.793459 0.000000 9.521260 5.007058 6.478511 2.216902 2.777943 4.226150 2.777922 3.495278 1.104716 5.146039 7.553004 7.160135 8.580911 8.193130 4.033455 2.819808 4.992441 4.070871 5.017420 2.516374 3.085231 4.833194 4.432367 3.768307 4.390476 3.772894 1.786750 1.787298 0.000000 3.038057 3.580849 2.119640 7.062301 5.732387 4.519310 7.185796 7.596980 8.217806 3.230125 1.107654 2.738122 2.177031 3.444353 7.824302 7.080612 8.320208 7.620124 8.230012 5.667793 6.030009 4.880676 4.599007 8.640487 7.110533 7.727040 9.170162 8.403433 8.170870 0.000000 3.837360 2.239359 2.086295 6.379640 4.875610 4.018803 6.808281 7.010064 7.300981 2.486670 1.104089 3.409485 2.180742 4.066783 7.708307 6.706349 8.419273 7.506700 8.334164 4.708794 4.933308 4.500929 4.457367 8.098219 6.750194 6.955609 8.342209 7.315725 7.199693 1.801884 0.000000 3.826369 3.932419 2.119511 4.695887 3.983148 2.461758 4.699137 4.732084 6.196760 2.666904 3.434294 1.101485 4.083103 2.177958 4.861700 5.209455 5.495165 5.803334 5.940795 4.528245 4.522551 2.214648 2.226841 5.627845 3.923345 5.112929 6.883964 6.540404 6.551115 3.704868 4.195829 0.000000 3.008139 4.342373 2.112984 6.211617 5.287245 3.777259 6.090790 6.446144 7.643160 3.291730 2.722140 1.108614 3.414757 2.171691 6.314296 6.283495 6.711811 6.680348 6.891420 5.564046 5.811805 3.807845 3.492452 7.364203 5.691599 6.794105 8.404501 7.994268 7.825707 2.489244 3.686241 1.783413 0.000000 2.481612 3.618195 2.780585 7.010509 5.625142 4.638948 7.735201 7.105901 8.030531 3.449583 2.189517 3.466420 1.102888 3.061174 8.439873 8.068802 9.352055 9.013835 9.623155 5.913380 5.364242 4.514416 5.324862 8.190934 6.685551 6.802920 9.014120 7.825837 8.248248 3.100071 2.521069 4.319910 4.085652 0.000000 2.432292 4.511913 3.456667 8.310898 6.879807 5.795274 8.819865 8.575550 9.361604 4.428774 2.189420 4.055059 1.102707 3.793175 9.509699 8.939806 10.240010 9.707998 10.338571 6.977108 6.782629 5.849281 6.257897 9.664843 8.110505 8.396473 10.367280 9.263806 9.441398 2.505457 2.556953 5.107546 4.212417 1.798741 0.000000 2.430558 5.618348 3.457344 6.899151 6.156573 4.683036 7.086083 6.557328 8.374394 4.507087 4.062377 2.194612 3.796250 1.103084 7.079183 7.718648 7.695186 8.286030 8.280986 6.798232 6.398134 4.084184 4.717546 7.403916 5.618279 6.698891 9.043107 8.533976 8.849870 4.247425 5.097083 2.527045 2.506628 4.087220 4.665181 0.000000 2.478701 4.473115 2.779154 5.988362 5.079523 3.782008 6.540052 5.621512 7.324779 3.510111 3.467280 2.194927 3.060057 1.103900 6.803928 7.246828 7.696250 8.088126 8.301063 5.782063 5.062636 3.087023 4.229789 6.574379 4.851130 5.516027 8.084050 7.293908 7.831441 4.107525 4.285316 2.543966 3.097852 2.883968 4.084133 1.800438 0.000000 8.612854 6.474787 6.310311 2.829533 4.032191 4.128403 2.183559 2.523057 3.870648 5.642183 7.779022 5.976341 8.609995 6.792977 1.094491 3.430527 2.164424 3.909447 3.433369 4.695913 4.762500 3.993586 3.678321 2.288101 2.302072 3.605839 3.687437 4.641783 4.540290 8.183196 8.074684 4.912342 6.513678 8.483308 9.673941 6.879509 6.584686 0.000000 8.672741 4.429257 5.483850 2.762906 2.850762 3.622222 2.185501 4.276375 2.996991 4.376060 6.526152 6.080589 7.824058 7.411058 3.429572 1.096287 3.907834 2.163327 3.434329 2.207954 3.757962 4.536719 3.304450 4.741683 4.694670 4.914676 3.574816 3.878266 2.387960 6.857557 6.264379 5.507385 6.454267 7.801479 8.638449 8.010265 7.374567 4.348841 0.000000 9.772824 7.895403 7.496253 4.782487 5.813178 5.711664 3.457304 4.937828 5.667890 7.035317 8.881496 7.006465 9.903973 8.030683 2.176873 3.908046 1.096373 3.433205 2.177661 6.151460 6.759413 5.816313 4.864418 4.685441 4.663527 6.040325 5.386219 6.645945 5.981480 8.997633 9.233202 5.970071 7.176203 10.019640 10.900799 7.956444 8.127517 2.481327 5.004196 0.000000 9.825133 6.329022 6.815686 4.744104 5.066973 5.357758 3.459505 6.024719 5.112783 6.068298 7.808472 7.095214 9.229251 8.558968 3.911315 2.173554 3.432816 1.096152 2.180825 4.548274 6.094576 6.201503 4.588713 6.260280 6.202864 6.901567 5.310857 6.138351 4.570731 7.812402 7.701768 6.467842 7.122014 9.449622 9.993820 8.950826 8.778735 5.005592 2.481248 4.344186 0.000000 10.344623 7.857526 7.732089 5.511367 6.228346 6.222246 3.963352 6.295361 6.163710 7.230832 8.911538 7.525378 10.197240 8.850567 3.448202 3.444835 2.182597 2.184748 1.095766 6.118339 7.299462 6.735689 5.255271 6.260615 6.212568 7.358936 6.047924 7.252045 6.015425 8.845468 9.090824 6.685373 7.471266 10.463508 11.061855 8.941392 9.124125 4.337408 4.338163 2.515829 2.518593 0.000000 0.6022580 0.1474113 0.1398194 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= 240 240 240 240 240 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 66897 LenC2= 11871 LenP2D= 37356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.97D-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= 236 236 236 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1150.03018641598 -1150.05409123810 -0.023904822117 -1150.29821389925 -0.244122661156 -1149.43649260508 0.861721294172 -1150.34823249568 -0.911739890598 -1150.43483072233 -0.086598226651 -1150.43685154020 -0.002020817871 -1150.43703051388 -0.000178973683 -1150.43705548304 -0.000024969157 -1150.43714758059 -0.000092097550 -1150.43714687461 0.000000705983 -1150.43714822457 -0.000001349967 -1150.43714844895 -0.000000224376 -1150.43714852321 -0.000000074264 -1150.43714852883 -0.000000005614 -1150.43714852894 -0.000000000117 -1150.43714852896 -0.000000000013 -1150.43714853 17 1.146218395837e+03 -5.839534657638e+03 1.970859371421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.22130010e-01 -7.30499255e-01 -6.56194105e-02 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 8 7 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 1 0.038521428 -0.032874170 -0.012197977 0.016863623 0.068840849 0.000414433 -0.000038428 -0.006383072 -0.006937676 0.001328852 0.004917428 -0.000622879 0.000613377 0.008327016 0.000421086 -0.005103967 -0.008035491 -0.001610387 0.003914309 0.008715977 -0.002469610 -0.000240445 0.000560129 -0.000812064 -0.002825585 0.003057169 0.000060162 -0.004611546 -0.060053389 0.007387692 -0.005108029 0.016286187 0.017797267 -0.017920876 -0.002776244 0.012298071 0.000750885 0.021812128 0.000437149 -0.017855297 -0.002633173 -0.006466575 -0.000717690 -0.000149241 -0.007500749 0.000855917 0.003154305 0.004420305 -0.003457241 -0.006118507 -0.007204666 -0.000460458 -0.002119531 0.010064520 -0.003760174 -0.009372569 0.002522732 0.000350429 -0.001578712 0.000008809 -0.001451876 -0.003355523 -0.000376104 0.000744387 0.000863682 0.001633150 0.000631113 0.007468487 -0.001610915 -0.005674261 -0.000763610 -0.003059702 0.002926320 -0.004942739 -0.003797159 0.001999913 0.005453992 0.001167142 -0.005533194 -0.001407873 -0.003240456 0.003895720 0.006445866 -0.001843803 0.000036355 -0.001297201 0.006753252 -0.000246684 -0.000212725 -0.005329225 -0.003423645 -0.009195868 -0.004297826 0.009730538 0.000742534 0.000833948 0.001069996 0.002608094 -0.006113278 -0.002080564 -0.000123517 0.002458392 -0.002455444 -0.003170771 0.000470172 0.002352841 0.001786509 0.002233428 -0.001962141 0.001897653 0.001349214 0.000934328 0.001280430 -0.003286849 0.001413230 0.002337658 0.003231820 -0.001728027 -0.003393931 -0.003564109 -0.000191986 -0.001358120 0.004982118 -0.002086002 -0.005240114 0.001397147 0.068840849 0.010894662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.45389114888 -1150.45390571015 -0.000014561267 -1150.45390562246 0.000000087685 -1150.45390578458 -0.000000162116 -1150.45390581572 -0.000000031141 -1150.45390582101 -0.000000005291 -1150.45390582116 -0.000000000145 -1150.45390582115 0.000000000004 -1150.45390582 8 1.145393992988e+03 -5.765494602769e+03 1.934373013176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.077613 -18.726368 -14.032238 -9.996014 -9.949825 -9.935218 -9.935187 -9.929681 -9.919663 -9.912004 -9.905776 -9.905256 -9.904836 -9.904011 -9.901806 -9.900888 -9.889955 -9.885747 -9.881605 -7.678462 -5.701682 -5.697530 -5.687127 -0.941052 -0.858487 -0.780053 -0.743248 -0.735064 -0.712779 -0.687443 -0.672417 -0.660226 -0.627255 -0.617620 -0.593729 -0.574696 -0.551129 -0.541425 -0.536372 -0.492305 -0.484310 -0.457404 -0.449111 -0.433749 -0.425340 -0.412862 -0.404664 -0.400440 -0.396548 -0.391324 -0.389409 -0.379583 -0.374449 -0.371272 -0.361991 -0.358185 -0.341947 -0.339309 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0.636456 0.658845 0.671028 0.687484 0.709362 0.713442 0.719928 0.736956 0.782545 0.800439 0.824478 0.835686 0.866384 0.882107 0.898859 0.908250 0.919406 0.926149 0.936954 0.949470 0.965471 0.977903 0.985485 1.000543 1.013607 1.042644 1.045090 1.056435 1.063708 1.079510 1.085650 1.098268 1.113422 1.117203 1.127597 1.134358 1.154291 1.168373 1.177237 1.188871 1.196888 1.206361 1.220667 1.251338 1.276984 1.307772 1.320760 1.340883 1.407352 1.447507 1.455228 1.510653 1.529962 1.695467 5.141465 5.154889 5.224240 7.392041 22.336510 22.436623 22.482156 22.535437 22.550970 22.561381 22.592508 22.601012 22.631128 22.638666 22.643240 22.667569 22.684643 22.704024 22.727336 22.784681 31.513795 41.564224 191.629736 121.096309 29.117688 22.046393 15.958323 15.958217 15.957882 15.957412 15.957337 15.959900 15.955366 15.955486 15.955587 15.955525 15.956211 15.954531 15.954443 15.956920 15.956061 15.956240 18.392909 17.453634 17.459817 17.473695 2.398831 2.031597 1.436267 1.420508 1.735823 1.440760 1.535149 1.587547 1.580020 1.813714 1.340043 1.451018 1.591970 1.514673 1.513140 1.520365 1.307615 1.331875 1.084777 1.246346 1.262833 1.125328 1.090234 1.239046 1.231131 1.242364 1.326170 1.154066 1.215176 1.168295 1.174564 1.257768 1.346628 1.560072 1.068919 1.413550 1.230801 1.363031 1.158316 1.112207 1.330549 1.577295 1.343478 1.359646 1.367957 1.732877 1.447533 1.129766 1.221231 1.980998 2.320651 1.916592 1.379180 1.432830 2.079395 1.908997 2.074731 1.147978 1.161185 1.045064 1.586076 1.608554 1.249259 1.189954 1.177749 1.158908 1.119209 1.221265 1.226782 1.323610 1.132344 1.155065 1.320588 1.273714 1.376411 1.336587 1.226228 1.393485 1.232682 1.316934 1.324504 1.486388 1.181610 0.979051 1.315425 1.192256 1.151698 1.220759 1.206471 1.358092 1.438029 1.393928 1.737449 1.429725 1.419494 1.361502 1.413734 1.338704 1.380901 1.490091 1.496053 1.417155 1.509468 1.423487 1.507139 1.676078 1.858817 1.581331 1.544838 1.763517 1.982185 1.632985 1.792425 1.815184 1.971823 1.842349 2.223713 1.936007 1.870636 1.950241 2.045297 1.911867 2.214340 1.981831 1.896007 2.159540 1.961115 2.551159 2.158796 2.114258 1.959683 2.201796 2.360011 2.794211 2.040030 2.109694 1.761056 1.810894 2.200478 2.084514 2.186246 2.636881 2.797529 2.548807 1.932804 2.097903 2.246838 2.267254 2.431911 2.287574 2.560306 2.348687 2.544842 2.628751 2.636777 2.576770 2.798489 2.939322 2.959786 2.868252 2.915104 3.058004 2.978454 2.909382 3.102119 2.988904 2.959666 3.018561 3.008547 2.931456 2.977113 2.830850 2.762624 2.664736 2.677911 2.694271 2.637300 2.716593 2.746390 2.679362 2.601783 2.616604 2.759393 2.674817 2.650549 2.782934 2.828249 2.685186 2.699756 2.791788 2.926895 2.764073 2.889123 3.725008 3.187493 2.938264 3.101671 5.170972 13.851633 13.886254 13.874141 29.712789 57.407780 57.405961 57.409746 57.409151 57.409942 57.406933 57.382932 57.394732 57.403382 57.393691 57.389687 57.398681 57.393661 57.391117 57.387216 57.381595 80.072544 105.844980 495.160111 1.145393992988D+03 PT7737.800S Tue Dec 5 01:44:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O N 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 H 0.238707 -0.241723 -0.148816 0.204352 -0.449709 -0.525388 0.458123 -0.796774 -0.745124 0.251799 -0.358593 -0.355133 -0.703298 -0.699493 -0.417866 -0.405037 -0.254015 -0.271920 -0.249722 0.206678 0.244626 0.230616 0.237465 0.217698 0.216866 0.232942 0.225516 0.218974 0.223574 0.233685 0.263478 0.214321 0.243512 0.281110 0.265508 0.265624 0.266179 0.251043 0.241198 0.227284 0.229401 0.232332 0.00000 -9.93522 -9.93519 -9.92968 -9.91966 -9.91200 -9.90578 -9.90526 -9.90484 -9.90401 -9.90181 -9.90089 -9.88995 -9.88575 -9.88161 -7.67846 -5.70168 -5.69753 -5.68713 -0.94105 -0.85849 -0.78005 -0.74325 -0.73506 -0.71278 -0.68744 -0.67242 -0.66023 -0.62726 -0.61762 -0.59373 -0.57470 -0.55113 -0.54143 -0.53637 -0.49231 -0.48431 -0.45740 -0.44911 -0.43375 -0.42534 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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|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 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34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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 0.74105 1.22734 0.97782 1.00868 1.07268 0.86376 1.79393 1.80018 1.80081 0.21216 0.21111 0.21091 0.63534 0.71637 0.72567 0.52110 0.64407 0.65843 1.13251 0.85921 0.97000 0.86722 1.26391 1.05757 1.05844 0.44639 0.29934 0.33181 1.15921 0.83107 0.81880 0.70526 0.99181 1.01207 1.07039 0.13920 0.13404 0.27080 1.17438 0.81391 0.72184 0.53896 0.85622 0.85145 0.85776 0.02325 -0.01972 -0.00885 1.17430 0.81412 0.72174 0.66502 0.84936 0.88089 0.92408 0.05394 0.14257 0.18789 1.17423 0.81410 0.71950 0.68041 0.87181 0.91337 0.90142 0.11869 0.18935 0.17886 1.17444 0.81389 0.75314 0.44194 0.78392 0.87103 0.91042 0.13827 -0.10512 -0.22319 1.17425 0.81424 0.72220 0.72810 0.91715 0.91942 0.86974 0.23858 0.25401 0.15282 1.17428 0.81422 0.72524 0.71102 0.90102 0.87399 0.92142 0.20180 0.16628 0.23162 1.17459 0.81409 0.78877 0.24983 0.85795 0.80535 0.80113 0.08377 0.03859 0.12628 1.17429 0.81424 0.73184 0.61597 0.79135 0.97803 0.87282 0.02192 0.22199 0.11563 1.17430 0.81425 0.73206 0.62741 0.93337 0.83880 0.86789 0.12885 0.11169 0.12871 1.17435 0.81422 0.71757 0.77576 0.90941 0.85529 0.87065 0.16285 0.19145 0.19380 1.17435 0.81422 0.71671 0.77297 0.79781 0.95141 0.88701 0.11001 0.27595 0.16192 1.17438 0.81401 0.74960 0.56868 0.79704 0.88040 0.93825 0.20434 0.07033 0.22041 1.17437 0.81402 0.75056 0.54807 0.79992 0.89534 0.92155 0.20738 0.17773 0.11095 1.17441 0.81411 0.75356 0.53290 0.79120 0.89122 0.92110 0.20822 0.14714 0.01102 1.17441 0.81411 0.75376 0.53661 0.78851 0.87932 0.93649 0.19014 0.03668 0.14877 1.17441 0.81416 0.75407 0.53942 0.79761 0.89379 0.91317 0.22341 0.13695 -0.00062 0.51321 0.25802 0.51260 0.27259 0.51213 0.25352 0.50728 0.23620 0.51135 0.27025 0.51348 0.26948 0.51113 0.26741 0.51065 0.26812 0.51091 0.27883 0.51261 0.26648 0.51141 0.26043 0.50361 0.22541 0.51648 0.23501 0.51043 0.25198 0.50875 0.22039 0.50875 0.23393 0.50863 0.23604 0.50866 0.23267 0.51915 0.23441 0.51744 0.24857 0.51659 0.26128 0.51643 0.25871 0.51606 0.25621 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 S O N 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 H 0.178582 -0.286396 -0.132647 0.190807 -0.413902 -0.561724 0.441259 -0.790497 -0.720898 0.259654 -0.338066 -0.357346 -0.665327 -0.662369 -0.417449 -0.399900 -0.244885 -0.258809 -0.246370 0.228771 0.214810 0.234359 0.256519 0.218396 0.217038 0.221461 0.221227 0.210257 0.220908 0.228154 0.270976 0.248508 0.237587 0.270854 0.257316 0.255325 0.258670 0.246435 0.233998 0.222129 0.224855 0.227732 0.00000 -3.68245745e-01 -7.35466676e-01 -6.42990771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9360 -1.8694 -1.6343 2.6536 -132.2711 -123.6674 -118.9973 2.3853 2.0359 -3.6901 -7.2925 1.3111 5.9813 2.3853 2.0359 -3.6901 -166.0568 2.7874 26.0819 -70.9441 23.0143 51.2463 -56.0610 -6.8912 -6.9677 -5.1367 -9061.3266 -1565.8182 -1035.1222 580.1465 316.8497 272.9488 3.1508 -0.2882 16.0910 -1655.1361 -1514.4836 -429.4345 -20.8637 -27.5574 75.3945 0 -1150.4539058 9.228E-9 7.117E-6 -5.4217734,0.9748031,4.4469703,1.7733947,1.5136105,-2.7434783 C01 [X(C16H23N1O1S1)] -0.3682457 -0.7354667 -0.6429908 @ -0.000005492 -0.000010855 -0.000003897 0.000003970 -0.000019900 -0.000000401 0.000005439 -0.000011969 0.000006182 -0.000001764 0.000008325 0.000002530 0.000003697 0.000001575 0.000004815 0.000004483 -0.000006786 0.000007866 0.000008418 -0.000007177 -0.000001690 -0.000000725 0.000005012 0.000008915 0.000005187 -0.000000009 0.000004584 -0.000012445 0.000021753 0.000008106 -0.000006589 0.000022059 0.000001271 0.000011917 -0.000007149 -0.000015252 -0.000004927 -0.000010428 -0.000018206 -0.000006576 0.000008426 0.000014319 -0.000000910 0.000010403 -0.000005091 -0.000006336 -0.000000242 0.000002866 -0.000001956 0.000001041 -0.000008443 -0.000002690 -0.000003063 -0.000003046 -0.000001570 -0.000002957 -0.000008921 0.000001611 -0.000000330 0.000003117 0.000001244 -0.000000694 0.000007811 0.000000987 0.000001804 0.000000637 0.000000524 0.000003583 -0.000007042 0.000000087 0.000008897 0.000000256 0.000000141 0.000005116 0.000000458 0.000003097 0.000010598 0.000006061 -0.000000290 0.000004487 0.000004855 0.000003201 0.000005535 0.000007947 0.000000383 -0.000000995 0.000009809 -0.000006431 -0.000016588 0.000004990 -0.000000611 -0.000011583 0.000008068 0.000007035 -0.000001376 -0.000012078 -0.000002807 -0.000003591 -0.000007965 0.000004663 -0.000000764 0.000008184 0.000004259 -0.000008191 0.000000969 0.000006008 0.000000899 -0.000000725 -0.000005681 0.000004845 0.000000726 0.000001437 0.000009607 -0.000007071 -0.000002832 -0.000004092 0.000000584 -0.000001875 0.000004404 -0.000011028 -0.000002306 -0.000006600 -0.000004246 -0.000002977 -0.000003027 -0.000010825 254.2422999999999 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,18.1/rA:42SO1NCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s2s3s6;s3;s3;s1s11;s1s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000221386 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.2422999999999 0 1 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,18.1/rA:42SO1NCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s2s3s6;s3;s3;s1s11;s1s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5335.inp" -scrdir="/scratch/" chk=000221386-Freq.chk nprocshared=4 mem=7GB #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 000221386 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 32 16 14 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 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 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 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| 0.000629 0.000109 0.076152 0.026615 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.918169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1535.2736625761 244 560 244 75 75 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 0 254.2422999999999 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,18.1/rA:42SO1NCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s2s3s6;s3;s3;s1s11;s1s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.191978 0.000000 3.232239 2.323437 0.000000 7.915113 4.351557 5.116010 0.000000 6.763421 2.795883 3.834931 1.565800 0.000000 5.385256 2.457782 2.510907 2.613360 1.540845 0.000000 8.289316 4.987525 5.421005 1.548581 2.558076 3.097534 0.000000 7.849328 5.145337 5.512251 1.551143 2.548971 3.124974 2.576050 0.000000 9.222818 5.110053 6.351322 1.559942 2.524684 3.940102 2.524155 2.513296 0.000000 4.496181 1.272825 1.398181 3.964848 2.546149 1.537694 4.452814 4.559067 5.062918 0.000000 2.853320 2.775520 1.480622 6.428647 5.024639 3.880209 6.769280 6.892193 7.535401 2.480835 0.000000 2.849012 3.702829 1.475882 5.461774 4.494811 2.967679 5.571090 5.581613 6.886385 2.554115 2.501146 0.000000 1.899611 3.800370 2.501365 7.319813 5.938594 4.789600 7.840255 7.520130 8.431859 3.514934 1.537718 3.070077 0.000000 1.894042 4.609926 2.503164 6.372503 5.439284 3.987608 6.693456 6.171184 7.780484 3.576857 3.075465 1.543761 2.825931 0.000000 8.637760 6.085606 6.069296 2.607062 3.727903 3.897288 1.419271 2.921509 3.608456 5.336918 7.492895 5.875526 8.488024 6.903536 0.000000 8.675351 4.962033 5.607149 2.570756 3.063569 3.610009 1.423417 3.901436 3.112254 4.630438 6.796275 5.938884 8.056269 7.254132 2.429471 0.000000 9.315634 6.978576 6.796145 3.907725 4.889030 4.906848 2.471138 4.335141 4.774597 6.210406 8.163458 6.492432 9.259010 7.623592 1.415290 2.811720 0.000000 9.347294 6.017580 6.382417 3.881319 4.398993 4.678150 2.472875 5.047277 4.408726 5.609805 7.524016 6.547134 8.860200 7.940213 2.815213 1.410777 2.436308 0.000000 9.657537 6.957051 6.944830 4.415661 5.170324 5.245819 2.867586 5.231348 5.109709 6.337437 8.183885 6.812068 9.438019 8.118512 2.453087 2.450271 1.411706 1.414853 0.000000 7.164627 2.568821 4.040035 2.204517 1.104316 2.161480 2.822021 3.508575 2.725165 2.692305 5.045258 4.913095 6.138163 6.018155 4.162455 2.785268 5.132701 4.089755 5.112948 0.000000 6.811539 2.816069 4.124227 2.185338 1.106757 2.175088 3.505717 2.752566 2.723313 2.824305 5.170170 4.902748 5.870024 5.605064 4.624548 4.079818 5.874880 5.451852 6.229354 1.759697 0.000000 5.081012 3.191798 2.770431 2.912095 2.187624 1.107554 3.547017 2.830752 4.311926 2.173522 4.177177 2.838058 4.773676 3.490450 4.058044 4.369905 5.163373 5.409417 5.758285 3.083202 2.500218 0.000000 5.669204 3.159761 2.806680 2.801105 2.177216 1.108962 2.682875 3.426027 4.226534 2.174163 4.207505 2.937176 5.273288 4.193776 3.287847 3.062246 4.073110 3.890252 4.338877 2.567768 3.088751 1.776598 0.000000 8.851051 6.209582 6.568428 2.208237 3.522078 4.166449 2.877474 1.105611 2.729622 5.634228 7.969552 6.546365 8.602004 7.117168 2.882539 4.238372 4.221362 5.242584 5.244741 4.369145 3.740260 3.875463 4.318352 0.000000 7.121052 5.142686 5.030313 2.224372 2.873925 2.863399 2.847624 1.105278 3.505762 4.318166 6.464170 4.843603 7.023520 5.350597 2.862659 4.192240 4.189952 5.190182 5.198421 3.902049 3.198218 2.294886 3.038038 1.786573 0.000000 7.792414 5.074176 5.623464 2.185838 2.731408 3.407002 3.524919 1.105647 2.762925 4.632832 6.901338 5.824732 7.365664 6.225810 4.020001 4.735613 5.434867 5.982282 6.282896 3.724014 2.470778 2.999810 4.002893 1.783023 1.786284 0.000000 10.084557 6.177065 7.273344 2.209392 3.504060 4.796700 2.779391 2.769521 1.105344 6.039913 8.520218 7.671048 9.408478 8.544033 3.523810 3.459741 4.604378 4.554417 5.045969 3.756579 3.744143 5.059013 4.947432 2.523576 3.784255 3.147829 0.000000 9.233580 5.102820 6.508990 2.203771 2.756459 4.217815 3.495654 2.740990 1.106462 5.190366 7.609031 7.139505 8.358443 7.876563 4.542618 4.126441 5.791108 5.467485 6.187903 3.048544 2.488501 4.468597 4.751267 3.037514 3.784592 2.527627 1.793459 0.000000 9.521260 5.007057 6.478511 2.216901 2.777943 4.226150 2.777922 3.495277 1.104716 5.146038 7.553004 7.160134 8.580911 8.193130 4.033455 2.819808 4.992441 4.070871 5.017420 2.516374 3.085230 4.833194 4.432367 3.768307 4.390476 3.772893 1.786750 1.787298 0.000000 3.038057 3.580850 2.119641 7.062302 5.732388 4.519311 7.185797 7.596980 8.217807 3.230126 1.107654 2.738122 2.177032 3.444353 7.824302 7.080612 8.320209 7.620124 8.230013 5.667794 6.030009 4.880677 4.599008 8.640488 7.110533 7.727041 9.170163 8.403434 8.170870 0.000000 3.837360 2.239359 2.086295 6.379640 4.875610 4.018803 6.808281 7.010063 7.300981 2.486670 1.104089 3.409485 2.180742 4.066783 7.708307 6.706348 8.419273 7.506699 8.334164 4.708793 4.933308 4.500929 4.457366 8.098219 6.750193 6.955608 8.342209 7.315724 7.199692 1.801885 0.000000 3.826369 3.932419 2.119511 4.695887 3.983147 2.461759 4.699138 4.732084 6.196761 2.666904 3.434294 1.101485 4.083104 2.177958 4.861700 5.209455 5.495165 5.803334 5.940796 4.528245 4.522551 2.214648 2.226841 5.627845 3.923345 5.112929 6.883964 6.540403 6.551115 3.704868 4.195828 0.000000 3.008139 4.342373 2.112984 6.211617 5.287244 3.777260 6.090789 6.446144 7.643160 3.291730 2.722140 1.108614 3.414758 2.171691 6.314296 6.283495 6.711811 6.680348 6.891421 5.564046 5.811805 3.807845 3.492452 7.364202 5.691598 6.794105 8.404502 7.994267 7.825707 2.489245 3.686241 1.783412 0.000000 2.481613 3.618195 2.780585 7.010509 5.625142 4.638948 7.735201 7.105901 8.030531 3.449583 2.189517 3.466420 1.102888 3.061174 8.439873 8.068802 9.352056 9.013835 9.623156 5.913380 5.364243 4.514417 5.324862 8.190934 6.685551 6.802920 9.014120 7.825837 8.248247 3.100071 2.521070 4.319910 4.085652 0.000000 2.432292 4.511913 3.456667 8.310898 6.879807 5.795275 8.819865 8.575550 9.361605 4.428774 2.189420 4.055059 1.102707 3.793175 9.509699 8.939805 10.240010 9.707998 10.338572 6.977108 6.782629 5.849281 6.257897 9.664844 8.110505 8.396473 10.367281 9.263806 9.441398 2.505457 2.556954 5.107546 4.212417 1.798741 0.000000 2.430559 5.618348 3.457344 6.899151 6.156573 4.683037 7.086083 6.557328 8.374394 4.507087 4.062377 2.194612 3.796251 1.103084 7.079183 7.718648 7.695186 8.286030 8.280987 6.798232 6.398134 4.084183 4.717546 7.403916 5.618279 6.698891 9.043107 8.533976 8.849870 4.247426 5.097084 2.527045 2.506628 4.087220 4.665181 0.000000 2.478701 4.473115 2.779154 5.988362 5.079523 3.782008 6.540051 5.621512 7.324779 3.510111 3.467280 2.194927 3.060058 1.103900 6.803928 7.246828 7.696250 8.088125 8.301063 5.782063 5.062636 3.087023 4.229789 6.574378 4.851129 5.516027 8.084050 7.293907 7.831440 4.107526 4.285316 2.543966 3.097851 2.883969 4.084134 1.800438 0.000000 8.612854 6.474787 6.310311 2.829534 4.032191 4.128403 2.183559 2.523057 3.870648 5.642182 7.779022 5.976341 8.609995 6.792977 1.094492 3.430527 2.164424 3.909447 3.433369 4.695912 4.762499 3.993586 3.678321 2.288101 2.302072 3.605840 3.687438 4.641783 4.540290 8.183197 8.074683 4.912342 6.513678 8.483308 9.673941 6.879508 6.584685 0.000000 8.672742 4.429258 5.483851 2.762906 2.850762 3.622222 2.185501 4.276375 2.996992 4.376060 6.526153 6.080589 7.824059 7.411058 3.429571 1.096287 3.907834 2.163327 3.434329 2.207954 3.757962 4.536720 3.304450 4.741683 4.694669 4.914676 3.574816 3.878265 2.387960 6.857558 6.264379 5.507385 6.454268 7.801480 8.638449 8.010266 7.374567 4.348841 0.000000 9.772824 7.895403 7.496253 4.782487 5.813178 5.711663 3.457303 4.937827 5.667890 7.035316 8.881496 7.006465 9.903973 8.030683 2.176873 3.908046 1.096373 3.433206 2.177662 6.151460 6.759412 5.816313 4.864418 4.685441 4.663527 6.040326 5.386219 6.645944 5.981480 8.997634 9.233201 5.970071 7.176202 10.019640 10.900799 7.956444 8.127517 2.481327 5.004195 0.000000 9.825134 6.329022 6.815687 4.744105 5.066973 5.357758 3.459505 6.024719 5.112783 6.068298 7.808473 7.095214 9.229252 8.558969 3.911314 2.173554 3.432816 1.096152 2.180824 4.548274 6.094576 6.201503 4.588713 6.260280 6.202864 6.901567 5.310857 6.138351 4.570732 7.812403 7.701768 6.467842 7.122014 9.449622 9.993821 8.950826 8.778735 5.005591 2.481248 4.344186 0.000000 10.344623 7.857526 7.732089 5.511367 6.228346 6.222246 3.963352 6.295362 6.163710 7.230832 8.911538 7.525378 10.197240 8.850567 3.448202 3.444835 2.182597 2.184748 1.095765 6.118339 7.299462 6.735689 5.255271 6.260615 6.212568 7.358937 6.047924 7.252045 6.015425 8.845468 9.090823 6.685373 7.471265 10.463508 11.061855 8.941392 9.124124 4.337408 4.338163 2.515830 2.518593 0.000000 C16H23NOS 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 0 254.2422999999999 AuxInfo=1/0/N:8,9,19,17,18,15,16,6,5,11,12,13,14,7,10,4,3,2,1/E:(1,2)(4,5)(6,7)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,14.3,15.3,18.1/rA:42SO1NCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s2s3s6;s3;s3;s1s11;s1s12;s7;s7;s15;s16;s17s18;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6022580 0.1474112 0.1398194 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= 66897 LenC2= 11871 LenP2D= 37356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 8.97D-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= 235 236 236 236 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1150.04982797211 -1150.01422088782 0.035607084294 -1150.28853570201 -0.274314814190 -1150.18320701788 0.105328684127 -1150.42676020212 -0.243553184238 -1150.45286286485 -0.026102662725 -1150.45350497034 -0.000642105496 -1150.45377017121 -0.000265200871 -1150.45381413384 -0.000043962628 -1150.45381689542 -0.000002761581 -1150.45384169354 -0.000024798117 -1150.45384203382 -0.000000340278 -1150.45384202235 0.000000011470 -1150.45384217119 -0.000000148839 -1150.45384219363 -0.000000022441 -1150.45384219473 -0.000000001099 -1150.45384219477 -0.000000000045 -1150.45384219481 -0.000000000045 -1150.45384219 18 1.145394197093e+03 -5.765494679305e+03 1.934372977441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086248. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.85D+02 7.77D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 8.04D+01 1.88D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.19D-01 8.10D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.13D-04 9.90D-04. 67 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.22D-08 9.20D-06. 4 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.49D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 5.43D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 578 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.275 -10.627 190.292 -1.759 -9.105 178.345 289.680 -23.902 360.349 -3.044 -42.143 348.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3751.900S Tue Dec 5 02:01:26 2017 -88.07760 -18.72637 -14.03226 -9.99603 -9.94983 -9.93523 -9.93518 -9.92968 -9.91966 -9.91200 -9.90578 -9.90525 -9.90484 -9.90401 -9.90180 -9.90088 -9.88995 -9.88575 -9.88160 -7.67845 -5.70167 -5.69752 -5.68712 -0.94106 -0.85850 -0.78005 -0.74325 -0.73506 -0.71278 -0.68744 -0.67242 -0.66023 -0.62726 -0.61762 -0.59373 -0.57470 -0.55113 -0.54143 -0.53637 -0.49230 -0.48431 -0.45740 -0.44911 -0.43375 -0.42534 -0.41286 -0.40466 -0.40044 -0.39655 -0.39133 -0.38941 -0.37959 -0.37445 -0.37127 -0.36199 -0.35819 -0.34195 -0.33931 -0.33120 -0.32827 -0.32451 -0.31696 -0.31391 -0.30696 -0.29967 -0.29739 -0.28504 -0.27806 -0.27395 -0.27076 -0.22456 -0.21641 -0.21001 -0.19854 -0.18904 -0.03794 -0.03480 -0.01947 0.00035 0.01565 0.06905 0.07643 0.08518 0.09324 0.09559 0.09805 0.09948 0.10679 0.11732 0.11795 0.12029 0.12261 0.13368 0.13504 0.13934 0.14466 0.14775 0.15188 0.15600 0.16356 0.16411 0.17270 0.17555 0.18134 0.18237 0.18594 0.19297 0.19819 0.20000 0.20768 0.21164 0.22443 0.23204 0.23889 0.23968 0.24704 0.25629 0.25992 0.26450 0.26915 0.27543 0.27796 0.28506 0.28909 0.29505 0.30366 0.30472 0.31042 0.31759 0.32898 0.34002 0.34380 0.34563 0.34820 0.36083 0.37324 0.37397 0.38077 0.38785 0.39696 0.39873 0.40405 0.40553 0.41772 0.42263 0.42915 0.43564 0.43751 0.45026 0.45740 0.46828 0.47069 0.48506 0.49424 0.50136 0.51160 0.51850 0.53381 0.53715 0.54538 0.55009 0.56912 0.57475 0.59901 0.60651 0.62436 0.62790 0.63645 0.65885 0.67105 0.68748 0.70935 0.71344 0.71992 0.73696 0.78252 0.80045 0.82450 0.83569 0.86639 0.88212 0.89885 0.90825 0.91941 0.92614 0.93697 0.94947 0.96547 0.97789 0.98549 1.00053 1.01361 1.04263 1.04509 1.05644 1.06371 1.07950 1.08565 1.09828 1.11342 1.11720 1.12759 1.13435 1.15429 1.16838 1.17723 1.18887 1.19689 1.20636 1.22067 1.25134 1.27698 1.30776 1.32074 1.34087 1.40735 1.44748 1.45523 1.51065 1.52995 1.69544 5.14146 5.15491 5.22424 7.39205 22.33651 22.43661 22.48215 22.53543 22.55097 22.56139 22.59251 22.60101 22.63113 22.63867 22.64324 22.66757 22.68465 22.70403 22.72734 22.78469 31.51378 41.56422 191.62975 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 S O N 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 H 0.178618 -0.286307 -0.132612 0.190711 -0.413905 -0.561670 0.441441 -0.790572 -0.720824 0.259361 -0.338308 -0.357151 -0.665288 -0.662274 -0.417445 -0.399967 -0.244922 -0.258810 -0.246353 0.228753 0.214817 0.234355 0.256511 0.218415 0.217039 0.221483 0.221212 0.210240 0.220888 0.228231 0.271011 0.248487 0.237540 0.270871 0.257326 0.255281 0.258630 0.246463 0.234024 0.222129 0.224848 0.227723 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 S O N C C C C C C C C C C C C C C C C 0.178618 -0.286307 -0.132612 0.190711 0.029665 -0.070803 0.441441 -0.133636 -0.068485 0.259361 0.160934 0.128876 -0.137091 -0.148363 -0.170982 -0.165943 -0.022793 -0.033961 -0.018631 0.00000 3.16188191e-01 -7.26440927e-01 6.80003450e-01 2.04275474e+02 -1.06265618e+01 1.90291862e+02 -1.75868011e+00 -9.10532782e+00 1.78345327e+02 -8.4689 -5.2411 -0.0012 -0.0007 0.0018 3.6437 13.3302 23.7095 32.0856 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 12.2248 23.4276 32.0172 43.2776 65.8037 80.9908 130.6096 152.9561 173.1372 182.3987 212.4662 218.0867 225.9139 247.7717 303.0974 314.7559 323.6900 336.0031 350.5691 394.8928 397.0062 404.1896 413.7650 449.1863 472.2047 511.1109 534.4979 551.1577 566.0494 601.4843 606.0126 617.3361 631.2898 695.8517 705.5010 748.9675 772.9879 787.8850 809.3247 852.6519 866.0974 903.8656 913.1385 926.4329 937.8095 954.8804 960.9019 975.7221 984.5720 988.6383 991.4202 993.2607 1020.9295 1027.2878 1029.6737 1034.3119 1076.4130 1089.1081 1102.0500 1139.2284 1147.7835 1161.9754 1166.7588 1173.1029 1181.9151 1198.6631 1209.0425 1213.5259 1245.0896 1258.3978 1270.0514 1287.8658 1296.7967 1311.3566 1321.5646 1334.8351 1347.4730 1359.6900 1374.4197 1379.5534 1399.0357 1411.6500 1428.5547 1432.1830 1434.4569 1441.1713 1447.6409 1462.5537 1465.9247 1466.3890 1473.3127 1486.2700 1488.1547 1496.7895 1580.5396 1587.5684 1611.1110 2968.5329 2973.2477 2977.1281 2984.1203 2988.0242 3005.0574 3019.7103 3022.4618 3027.7785 3065.1689 3067.9987 3068.7126 3070.0485 3074.7463 3080.1405 3086.4164 3099.3768 3106.3436 3118.9132 3125.6220 3140.2172 3151.8492 3163.8521 4.6964 4.8267 4.1441 5.1462 6.9792 3.8658 3.1649 2.4545 2.7995 3.1987 3.3081 1.2170 2.1769 2.9943 4.2982 1.7744 1.5660 2.7111 2.5228 2.0080 2.7482 2.7931 3.1591 3.4302 3.0436 2.6188 3.1308 3.2199 2.9948 3.3907 3.8201 6.3668 4.6731 4.9027 1.6735 3.0391 1.9967 1.5580 1.5725 1.2512 2.4058 3.0347 1.6429 1.5888 1.5454 2.0535 1.7413 1.3922 2.1154 2.2924 2.4822 1.3180 1.5936 2.4544 2.5424 2.1188 2.1715 2.0353 1.9303 1.7572 1.5360 1.4668 1.5974 1.0617 1.5018 1.1268 1.9708 1.6010 2.0212 1.9201 1.4611 1.2455 1.3572 1.3187 1.3886 1.2753 1.4818 1.3198 3.9865 1.3651 1.2088 2.3812 1.0919 2.1364 1.0977 1.1138 1.1150 1.0722 1.0962 1.1094 1.0855 1.9021 1.0661 1.0602 7.4777 5.8533 5.9926 1.0591 1.0349 1.0362 1.0678 1.0631 1.0635 1.0585 1.0966 1.0584 1.1008 1.0999 1.0989 1.0994 1.0989 1.0993 1.0933 1.1069 1.1074 1.0842 1.0874 1.0929 1.0944 1.1002 0.0004 0.0016 0.0025 0.0057 0.0178 0.0149 0.0318 0.0338 0.0494 0.0627 0.0880 0.0341 0.0655 0.1083 0.2327 0.1036 0.0967 0.1803 0.1827 0.1845 0.2552 0.2688 0.3187 0.4078 0.3999 0.4031 0.5270 0.5763 0.5654 0.7228 0.8266 1.4296 1.0973 1.3987 0.4908 1.0044 0.7029 0.5698 0.6068 0.5360 1.0633 1.4608 0.8071 0.8034 0.8008 1.1032 0.9473 0.7809 1.2082 1.3201 1.4375 0.7661 0.9786 1.5261 1.5882 1.3355 1.4824 1.4224 1.3813 1.3437 1.1922 1.1668 1.2812 0.8608 1.2360 0.9538 1.6974 1.3892 1.8461 1.7915 1.3886 1.2171 1.3448 1.3361 1.4289 1.3388 1.5852 1.4376 4.4370 1.5307 1.3939 2.7958 1.3129 2.5818 1.3308 1.3630 1.3767 1.3512 1.3879 1.4055 1.3883 2.4756 1.3911 1.3995 11.0060 8.6919 9.1646 5.4990 5.3904 5.4111 5.6024 5.5922 5.6585 5.6867 5.9021 5.7169 6.0935 6.0996 6.0969 6.1049 6.1213 6.1449 6.1361 6.2646 6.2957 6.2138 6.2591 6.3496 6.4056 6.4888 1.0117 0.2320 0.0090 0.5371 3.0860 0.5505 0.7008 1.3512 4.0756 5.9230 3.1811 0.3455 1.0887 1.0360 0.0608 1.1897 3.3674 0.1584 5.6069 3.3769 1.5488 0.0762 3.5842 0.8350 0.8888 8.1847 3.5360 24.4545 3.2662 3.6864 2.9869 0.0791 0.9702 1.0402 58.2355 5.0017 36.8816 12.8245 0.6775 0.1242 3.2404 2.3523 2.9899 24.2573 4.1068 47.9137 15.3798 0.0305 0.1210 0.4082 0.2478 0.3268 0.7476 13.8050 5.4574 8.1274 5.1398 5.5308 4.7922 4.2335 0.2124 8.4134 10.7145 0.7893 89.8105 1.6564 2.9954 47.8791 9.9893 13.6542 17.5814 29.2131 52.8947 10.9746 1.2335 2.0132 12.3471 6.7113 7.0364 10.8400 17.5916 135.2092 7.7023 13.8801 15.2882 15.5937 25.9851 5.8879 4.9735 0.7812 16.3515 18.4559 11.4872 17.6869 221.6561 1.5662 9.2922 15.3399 35.2997 23.3689 23.7861 48.6477 20.1120 22.1248 6.7376 22.4689 7.5806 4.4367 9.8278 39.0108 97.9115 39.5756 14.2091 18.5255 13.3382 3.8326 2.1805 30.0291 37.2428 15.1987 16 8 7 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 1 -0.06 0.10 -0.01 0.08 -0.19 -0.10 0.01 -0.07 0.05 -0.01 -0.02 0.05 -0.02 -0.02 0.08 -0.01 -0.02 0.08 0.01 0.01 -0.01 0.01 -0.08 0.05 -0.03 0.01 0.08 0.03 -0.10 0.00 0.05 -0.13 -0.03 -0.05 0.03 0.16 0.01 -0.03 -0.13 -0.10 0.16 0.09 0.05 -0.01 -0.05 -0.01 0.07 -0.02 0.06 0.02 -0.10 0.01 0.10 -0.07 0.05 0.07 -0.11 -0.04 0.00 0.07 -0.02 -0.02 0.10 -0.06 0.03 0.07 0.02 -0.03 0.15 0.02 -0.08 0.04 0.03 -0.11 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