Gaussian 09 GINC-KIMIK2077 CBGUSER 000210037 EM64L-G09RevD.01 11-Nov-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 262.2196999999998 0 1 AuxInfo=1/0/N:18,19,8,9,16,17,14,15,11,12,6,10,7,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;;s7;s7;s4s5s10;s10s11;s10s12;s5;s5;s16;s17;s6;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31210.inp" -scrdir="/scratch/" chk=000210037.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 000210037 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 6 7 13 13 16 17 8 9 20 11 12 21 22 23 24 25 26 13 14 15 14 27 15 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.4535 1.4543 1.7878 1.7481 1.2213 1.3939 1.4907 1.4837 1.5244 1.5223 1.1186 1.3962 1.3966 1.0974 1.1002 1.1014 1.0991 1.1021 1.0962 1.5076 1.3994 1.4003 1.399 1.0965 1.3983 1.0958 1.0903 1.0901 1.527 1.1194 1.1112 1.5286 1.1136 1.1143 1.0947 1.0988 1.0966 1.097 1.0969 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 13 13 16 1 1 1 8 8 9 1 1 11 6 6 6 21 21 22 6 6 6 24 24 25 13 13 14 7 7 14 7 7 15 4 4 5 10 10 11 10 10 12 5 5 5 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 1 1 1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 6 7 6 7 7 16 17 17 8 9 20 9 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 15 15 14 27 27 15 28 28 5 10 10 11 29 29 12 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.8182 109.0952 108.0893 107.153 107.7442 103.7945 118.9883 123.6038 117.3284 107.7835 109.7727 110.0541 111.9739 108.2302 109.0023 119.7991 119.791 120.3715 111.2612 112.1689 111.8542 106.7681 107.0364 107.4511 110.8938 111.8414 112.544 106.3017 106.878 108.0551 119.4553 119.6755 120.7909 120.032 120.1507 119.8088 120.0113 120.2709 119.7074 120.8309 121.9149 117.2533 119.3656 120.2979 120.3174 119.386 120.2843 120.3145 111.4064 108.4428 109.0873 109.7471 110.8585 107.1752 111.8267 109.6601 108.6915 110.1699 110.1127 106.2126 112.4677 111.1854 110.783 107.3431 107.6921 107.1281 111.8444 111.7402 111.0652 106.9254 107.4352 107.5859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 16 16 17 17 13 13 13 17 17 17 13 13 13 16 16 16 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 1 1 12 12 1 1 11 11 14 14 15 15 13 13 15 15 13 13 14 14 7 7 27 27 7 7 28 28 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 8 9 20 8 9 20 8 9 20 11 12 11 12 11 12 4 10 4 10 18 31 32 18 31 32 19 33 34 19 33 34 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 4 5 4 5 11 29 11 29 12 30 12 30 10 29 10 29 10 30 10 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 72.1434 -50.0571 -170.0283 -58.9698 178.8297 58.8585 -172.8113 64.9881 -54.9831 19.8927 -157.8623 150.7181 -27.0369 -95.8651 86.3799 0.2837 179.9465 176.9512 -3.386 -101.3324 19.5506 135.9603 81.7917 -157.3254 -40.9156 -87.3567 35.158 150.8709 89.3622 -148.1232 -32.4102 176.9267 -63.547 57.2717 -62.2417 57.2846 178.1033 57.9281 177.4545 -61.7268 173.4459 54.9763 -66.8878 53.7741 -64.6955 173.4404 -65.9443 175.5862 53.722 -179.9575 -1.0183 -2.2157 176.7235 -179.9861 1.1957 2.2719 -176.5463 -83.3468 96.9943 93.4616 -86.1972 177.6125 -0.8011 0.8405 -177.5731 -177.5495 1.0341 -0.7846 177.7991 0.6581 179.0714 -178.2847 0.1286 -0.7699 -179.3531 178.055 -0.5282 -60.5511 59.8629 178.8711 179.3325 -60.2535 58.7547 61.1337 -178.4522 -59.444 -57.0433 62.7925 -177.0648 -179.2666 -59.4308 60.7119 63.9078 -176.2564 -56.1137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11175 LenP2D= 35044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.86D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00101 0.00315 0.00389 0.00413 0.00467 0.00480 0.00638 0.01005 0.01073 0.01706 0.01755 0.02006 0.02101 0.02106 0.02122 0.02137 0.02162 0.02206 0.02531 0.03316 0.04102 0.04398 0.04420 0.04773 0.05412 0.05417 0.05482 0.05523 0.05558 0.05571 0.05649 0.05706 0.05780 0.05835 0.06070 0.08551 0.08804 0.09426 0.09559 0.12531 0.12628 0.12932 0.13389 0.15554 0.15823 0.15920 0.15938 0.15943 0.15976 0.15993 0.16000 0.16002 0.16006 0.16014 0.16026 0.16053 0.16067 0.16193 0.16381 0.16726 0.17886 0.18648 0.19433 0.22027 0.22120 0.22355 0.23221 0.23888 0.24350 0.24584 0.24903 0.25004 0.25775 0.26111 0.29651 0.29729 0.29853 0.30184 0.31468 0.31631 0.31956 0.32206 0.32439 0.32505 0.33449 0.33491 0.33649 0.33754 0.33803 0.33878 0.33970 0.34042 0.34060 0.34076 0.34100 0.34146 0.34152 0.34242 0.34350 0.34785 0.34820 0.35202 0.39575 0.41898 0.42169 0.45785 0.46039 0.46334 0.46816 0.48611 0.54005 0.93707 0.95790 RFO step: Lambda=-2.57679179D-08. 1 2 3 0.00196267 0.00000241 0.00000000 0.00000156 0.00000001 0.00000001 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 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 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 3.10047 3.10169 3.78586 3.58451 2.41127 2.62717 2.81344 2.80348 2.88670 2.88210 2.08754 2.65521 2.65359 2.09073 2.08666 2.08571 2.09075 2.08756 2.08653 2.86124 2.68076 2.68382 2.66694 2.06984 2.66898 2.06970 2.06825 2.07063 2.91474 2.08648 2.08719 2.92144 2.07978 2.09152 2.08859 2.08442 2.08906 2.08743 2.08704 2.08914 2.13121 1.87348 1.86954 1.85949 1.86728 1.84454 2.04007 2.18058 2.04516 1.83839 1.87065 1.75431 2.02828 1.96018 1.98134 2.06589 2.06075 2.15449 1.90511 1.93816 1.93936 1.88935 1.89404 1.89664 1.90415 1.92563 1.96147 1.88879 1.88438 1.89765 2.06051 2.12540 2.08906 2.05733 2.09535 2.12951 2.05687 2.09879 2.12672 2.12363 2.07845 2.08066 2.10393 2.07625 2.10258 2.10318 2.09162 2.08744 1.95231 1.89006 1.88407 1.91169 1.93224 1.89196 1.96709 1.90878 1.88756 1.90530 1.92203 1.87055 1.94441 1.92134 1.92391 1.89754 1.88833 1.88697 1.94821 1.93027 1.92292 1.88637 1.88354 1.89080 1.43987 -0.73034 -2.80437 -0.87005 -3.04025 1.16890 -2.85232 1.26067 -0.81337 0.33791 -2.73727 2.65052 -0.42465 -1.65582 1.55220 -0.08565 3.02343 2.85035 -0.32375 -1.46878 0.63954 2.68446 1.86206 -2.31280 -0.26788 -1.61746 0.50522 2.53674 1.31801 -2.84250 -0.81098 3.00301 -1.19852 0.91482 -1.21286 0.86880 2.98213 1.10962 -3.09191 -0.97857 3.06259 0.98981 -1.13121 1.01301 -1.05977 3.10239 -1.29980 2.91060 0.78958 -3.10380 -0.00886 -0.03244 3.06249 3.12106 0.02179 0.04952 -3.04976 -0.83558 2.33768 2.16816 -0.94177 3.05327 -0.05714 0.04657 -3.06384 -3.03041 0.06423 -0.02888 3.06576 -0.01673 3.09321 -3.11069 -0.00075 -0.01765 -3.11240 3.08091 -0.01384 -1.03494 1.07151 -3.13153 -3.13065 -1.02419 1.05594 1.06714 -3.10959 -1.02945 -1.01017 1.09074 -3.10255 -3.13482 -1.03391 1.05599 1.09924 -3.08304 -0.99314 -0.00002 0.00000 0.00001 0.00006 -0.00007 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 0.00020 0.00045 -0.00003 0.00001 0.00002 0.00005 -0.00010 -0.00003 0.00000 -0.00005 -0.00003 0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 0.00005 -0.00001 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00028 -0.00002 -0.00013 -0.00002 -0.00014 -0.00004 -0.00008 0.00008 0.00015 -0.00003 -0.00025 0.00010 -0.00002 0.00001 -0.00009 -0.00003 0.00012 0.00003 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0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00002 0.00000 -0.00005 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00042 0.00035 0.00040 0.00037 0.00030 0.00035 0.00040 0.00033 0.00038 -0.00016 -0.00018 -0.00014 -0.00016 -0.00019 -0.00021 0.00002 0.00000 -0.00022 -0.00025 0.00064 0.00067 0.00067 0.00086 0.00088 0.00089 0.00006 0.00002 0.00001 -0.00019 -0.00024 -0.00024 -0.00019 -0.00017 -0.00019 -0.00017 -0.00015 -0.00017 -0.00014 -0.00011 -0.00014 0.00017 0.00011 0.00015 0.00014 0.00008 0.00012 0.00009 0.00004 0.00008 -0.00012 -0.00006 -0.00010 -0.00004 0.00010 0.00001 0.00008 -0.00001 0.00018 0.00020 0.00009 0.00011 -0.00005 0.00000 0.00004 0.00009 0.00003 0.00016 -0.00006 0.00007 0.00004 -0.00001 -0.00003 -0.00008 0.00001 -0.00013 0.00010 -0.00003 -0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00006 0.00008 0.00007 0.00004 0.00006 0.00004 -0.00008 -0.00005 0.00030 0.00044 -0.00007 0.00004 0.00002 0.00004 -0.00012 -0.00005 0.00000 -0.00004 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 0.00003 -0.00002 0.00001 0.00006 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00007 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00005 0.00032 -0.00006 -0.00017 -0.00004 -0.00013 -0.00013 -0.00002 0.00007 0.00016 -0.00005 -0.00030 0.00016 -0.00002 0.00000 -0.00007 -0.00004 0.00010 0.00003 0.00014 -0.00002 -0.00005 -0.00009 -0.00001 0.00007 0.00003 0.00002 -0.00012 0.00001 -0.00002 0.00000 -0.00005 0.00004 -0.00004 0.00005 -0.00001 -0.00007 0.00002 0.00005 -0.00008 0.00012 -0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00007 0.00007 0.00005 0.00017 -0.00012 -0.00003 0.00001 -0.00007 -0.00001 -0.00013 0.00005 0.00004 0.00005 0.00000 -0.00004 -0.00004 0.00001 0.00006 0.00002 0.00000 0.00004 0.00003 0.00003 -0.00004 -0.00004 -0.00003 0.00139 0.00115 0.00130 0.00123 0.00099 0.00114 0.00141 0.00116 0.00132 0.00048 0.00053 0.00048 0.00053 0.00021 0.00026 -0.00017 -0.00025 -0.00067 -0.00074 0.00281 0.00291 0.00285 0.00327 0.00337 0.00331 -0.00072 -0.00077 -0.00081 -0.00124 -0.00128 -0.00132 -0.00132 -0.00128 -0.00122 -0.00118 -0.00114 -0.00108 -0.00105 -0.00101 -0.00095 -0.00059 -0.00050 -0.00051 -0.00085 -0.00076 -0.00077 -0.00097 -0.00089 -0.00089 -0.00001 -0.00005 -0.00007 -0.00010 -0.00003 -0.00011 0.00003 -0.00005 0.00054 0.00062 0.00051 0.00059 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00008 -0.00004 0.00005 0.00005 0.00003 0.00008 0.00006 0.00003 -0.00006 0.00011 0.00003 -0.00028 -0.00027 -0.00028 -0.00050 -0.00048 -0.00050 -0.00040 -0.00039 -0.00040 -0.00020 -0.00021 -0.00020 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00011 3.10040 3.10164 3.78616 3.58495 2.41119 2.62721 2.81346 2.80353 2.88658 2.88206 2.08753 2.65517 2.65356 2.09076 2.08666 2.08574 2.09076 2.08760 2.08653 2.86127 2.68074 2.68383 2.66700 2.06983 2.66900 2.06970 2.06824 2.07064 2.91469 2.08652 2.08718 2.92137 2.07977 2.09154 2.08859 2.08442 2.08906 2.08744 2.08706 2.08914 2.13126 1.87379 1.86948 1.85932 1.86725 1.84441 2.03994 2.18055 2.04522 1.83855 1.87060 1.75401 2.02844 1.96016 1.98134 2.06583 2.06071 2.15459 1.90514 1.93830 1.93934 1.88930 1.89395 1.89663 1.90423 1.92566 1.96149 1.88867 1.88439 1.89763 2.06052 2.12535 2.08910 2.05729 2.09540 2.12951 2.05680 2.09881 2.12677 2.12355 2.07857 2.08061 2.10389 2.07628 2.10258 2.10318 2.09155 2.08751 1.95235 1.89023 1.88395 1.91166 1.93224 1.89189 1.96708 1.90865 1.88762 1.90534 1.92207 1.87055 1.94436 1.92130 1.92393 1.89760 1.88835 1.88697 1.94826 1.93030 1.92295 1.88633 1.88349 1.89077 1.44126 -0.72919 -2.80307 -0.86882 -3.03927 1.17004 -2.85091 1.26183 -0.81205 0.33839 -2.73673 2.65100 -0.42412 -1.65561 1.55245 -0.08583 3.02318 2.84969 -0.32449 -1.46597 0.64245 2.68731 1.86533 -2.30943 -0.26457 -1.61818 0.50445 2.53593 1.31677 -2.84379 -0.81230 3.00169 -1.19980 0.91360 -1.21404 0.86766 2.98106 1.10857 -3.09292 -0.97952 3.06200 0.98931 -1.13172 1.01216 -1.06053 3.10162 -1.30077 2.90972 0.78868 -3.10380 -0.00891 -0.03251 3.06238 3.12104 0.02168 0.04955 -3.04981 -0.83503 2.33830 2.16867 -0.94118 3.05323 -0.05716 0.04657 -3.06382 -3.03042 0.06431 -0.02892 3.06581 -0.01668 3.09324 -3.11060 -0.00068 -0.01762 -3.11246 3.08102 -0.01381 -1.03522 1.07125 -3.13182 -3.13115 -1.02468 1.05544 1.06674 -3.10997 -1.02985 -1.01038 1.09053 -3.10275 -3.13488 -1.03397 1.05593 1.09913 -3.08315 -0.99325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000008 0.009661 0.001963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.686952e-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 1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 6 7 13 13 16 17 8 9 20 11 12 21 22 23 24 25 26 13 14 15 14 27 15 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.6407 1.6413 2.0034 1.8968 1.276 1.3902 1.4888 1.4835 1.5276 1.5251 1.1047 1.4051 1.4042 1.1064 1.1042 1.1037 1.1064 1.1047 1.1041 1.5141 1.4186 1.4202 1.4113 1.0953 1.4124 1.0952 1.0945 1.0957 1.5424 1.1041 1.1045 1.546 1.1006 1.1068 1.1052 1.103 1.1055 1.1046 1.1044 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 13 13 16 1 1 1 8 8 9 1 1 11 6 6 6 21 21 22 6 6 6 24 24 25 13 13 14 7 7 14 7 7 15 4 4 5 10 10 11 10 10 12 5 5 5 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 1 1 1 1 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 6 7 6 7 7 16 17 17 8 9 20 9 20 20 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 14 15 15 14 27 27 15 28 28 5 10 10 11 29 29 12 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 122.1096 107.3422 107.1169 106.5411 106.9874 105.6846 116.8872 124.9378 117.1788 105.3322 107.1803 100.5143 116.212 112.31 113.5226 118.367 118.0724 123.443 109.1546 111.0486 111.1172 108.2517 108.5206 108.6695 109.1 110.3304 112.3838 108.2199 107.9669 108.7272 118.0586 121.7766 119.6943 117.8766 120.055 122.0122 117.8501 120.2516 121.8522 121.675 119.0865 119.2128 120.5462 118.9602 120.4692 120.5031 119.841 119.6016 111.859 108.2923 107.9493 109.5316 110.709 108.4011 112.7059 109.3653 108.1495 109.1655 110.1241 107.1749 111.4063 110.0846 110.232 108.7212 108.1936 108.1156 111.6244 110.5962 110.1751 108.0812 107.9187 108.3349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 16 16 17 17 13 13 13 17 17 17 13 13 13 16 16 16 1 1 1 9 9 9 20 20 20 1 1 1 8 8 8 20 20 20 1 1 12 12 1 1 11 11 14 14 15 15 13 13 15 15 13 13 14 14 7 7 27 27 7 7 28 28 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 8 9 20 8 9 20 8 9 20 11 12 11 12 11 12 4 10 4 10 18 31 32 18 31 32 19 33 34 19 33 34 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 4 5 4 5 11 29 11 29 12 30 12 30 10 29 10 29 10 30 10 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 82.4983 -41.8451 -160.6787 -49.8501 -174.1936 66.9728 -163.4256 72.2309 -46.6027 19.3606 -156.8337 151.8636 -24.3308 -94.8713 88.9343 -4.9075 173.2297 163.3132 -18.5496 -84.1549 36.6429 153.8084 106.6882 -132.5139 -15.3485 -92.6735 28.9468 145.3446 75.5162 -162.8635 -46.4657 172.0599 -68.6702 52.4153 -69.4917 49.7783 170.8637 63.5766 -177.1534 -56.068 175.4735 56.7121 -64.8138 58.0412 -60.7202 177.7539 -74.4733 166.7653 45.2394 -177.8344 -0.5079 -1.8589 175.4676 178.8238 1.2483 2.8372 -174.7383 -47.875 133.9391 124.2264 -53.9595 174.9396 -3.2739 2.6683 -175.5452 -173.6299 3.68 -1.6547 175.6552 -0.9583 177.2281 -178.2293 -0.0429 -1.011 -178.3273 176.5233 -0.793 -59.2978 61.3933 -179.4237 -179.373 -58.6819 60.5011 61.1428 -178.1662 -58.9831 -57.8786 62.4948 -177.763 -179.6121 -59.2387 60.5035 62.9816 -176.645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.43201 1.79979 1.80075 1.80027 0.20841 0.20817 0.20710 0.74760 0.75902 0.75916 0.49372 0.40070 0.20462 1.13252 0.85909 0.95292 1.03100 1.20394 1.22993 0.98014 0.43914 0.47098 0.28525 1.13251 0.85910 0.95179 1.03457 1.21135 1.11056 1.09320 0.44579 0.37642 0.37536 1.13244 0.85924 0.97041 0.84494 1.25509 1.10907 1.04629 0.37566 0.27744 0.35402 1.15925 0.83107 0.82543 0.68182 0.94445 0.98068 1.13779 0.08267 0.09923 0.38825 1.17426 0.81404 0.72090 0.64037 0.91237 0.83196 0.91404 0.12096 0.04634 0.14678 1.17422 0.81385 0.74255 0.55736 0.87395 0.85768 0.94168 -0.09489 0.23107 0.03827 1.17418 0.81433 0.72182 0.69237 0.84547 0.94226 0.94335 0.09945 0.21876 0.21959 1.17418 0.81435 0.72174 0.68935 0.93366 0.88667 0.91194 0.20422 0.17304 0.17301 1.17434 0.81382 0.76149 0.41068 0.91681 0.78007 0.91652 -0.09581 0.16125 -0.17197 1.17437 0.81397 0.75365 0.53706 0.93557 0.75902 0.92681 0.00486 0.20932 0.13336 1.17437 0.81399 0.75359 0.53100 0.93000 0.76433 0.92645 -0.00457 0.19309 0.15963 1.17442 0.81389 0.78737 0.25574 0.91398 0.84375 0.77632 0.11662 0.07386 0.17123 1.17435 0.81398 0.75226 0.55502 0.92482 0.77831 0.92749 0.05676 0.23478 0.17265 1.17435 0.81398 0.75165 0.55169 0.92585 0.78378 0.92099 0.06589 0.22439 0.15832 1.17432 0.81430 0.73276 0.62747 0.74760 0.96264 0.91845 0.05505 0.18586 0.12086 1.17432 0.81427 0.73296 0.63318 0.92866 0.80313 0.89825 0.17657 0.06448 0.12354 1.17422 0.81437 0.72828 0.66582 0.91864 0.92860 0.87572 0.20358 0.22670 0.13065 1.17422 0.81434 0.72739 0.67526 0.92778 0.90310 0.89351 0.22249 0.17037 0.16268 0.50213 0.23100 0.51008 0.26474 0.50759 0.24543 0.50654 0.22813 0.50950 0.25792 0.50519 0.23790 0.51409 0.24568 0.50823 0.20223 0.50881 0.20749 0.51558 0.21506 0.51564 0.22128 0.50151 0.23971 0.51380 0.27846 0.51108 0.25304 0.51188 0.27084 0.51562 0.27546 0.51113 0.24491 0.51210 0.26299 0.51292 0.26313 0.51497 0.24016 0.51281 0.26586 -3.5870 -7.6869 2.7553 8.9189 -129.1456 -128.8519 -121.1862 -6.4768 0.9871 2.8678 -2.7511 -2.4573 5.2084 -6.4768 0.9871 2.8678 -169.7525 -3.7974 -0.1754 -20.5056 -106.1864 44.0214 -38.7980 2.4494 7.8955 -16.3118 -7949.1756 -1249.5530 -689.9862 -198.2294 109.1655 -10.0729 -2.8111 62.7723 14.5502 -1646.7565 -1554.1395 -329.4858 0.2777 -22.1288 -23.3426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2196999999998 AuxInfo=1/0/N:18,19,8,9,16,17,14,15,11,12,6,10,7,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;;s7;s7;s4s5s10;s10s11;s10s12;s5;s5;s16;s17;s6;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640700 0.000000 1.641343 2.872059 0.000000 6.830720 7.231514 7.497154 0.000000 7.053427 7.872097 7.614921 2.328924 0.000000 2.003390 2.943639 2.929152 7.913801 7.671345 0.000000 1.896839 2.849884 2.848019 4.989132 5.179550 3.109055 0.000000 2.822313 3.522716 3.149619 9.317020 9.096933 1.527576 4.380588 0.000000 2.853888 3.136373 4.206396 7.882477 7.737651 1.525144 3.554603 2.591843 0.000000 4.685840 5.395128 5.387889 2.408118 2.505980 5.596699 2.789383 7.002147 5.717381 0.000000 2.846894 3.100864 4.084248 4.306122 4.879777 3.911668 1.405076 5.274676 3.815592 2.457469 0.000000 2.841957 4.100132 3.111164 4.719234 4.511313 3.843415 1.404220 5.019420 4.555032 2.459285 2.474020 0.000000 6.194020 6.829618 6.839013 1.275988 1.390238 7.072737 4.299324 8.495932 7.110363 1.514102 3.822207 3.855114 0.000000 4.159528 4.489978 5.208514 2.964333 3.650560 5.118905 2.412532 6.546342 4.968998 1.418596 1.411286 2.840106 2.515065 0.000000 4.157119 5.228073 4.496750 3.538802 3.138910 5.060199 2.412388 6.338813 5.543636 1.420216 2.840024 1.412365 2.564041 2.454688 0.000000 8.485775 9.241365 9.005465 2.746164 1.488809 9.157660 6.600122 10.583038 9.191758 3.853414 6.219149 5.919030 2.453852 4.904592 4.517566 0.000000 6.949476 7.949453 7.508895 3.695358 1.483539 7.195565 5.197045 8.601697 7.274627 3.008550 5.102679 4.455175 2.548716 4.108138 3.262147 2.536765 0.000000 9.000935 9.832470 9.270179 3.343410 2.511088 9.852881 7.162609 11.192144 10.086451 4.534719 6.967357 6.291664 3.235889 5.731680 4.896420 1.542412 3.519590 0.000000 7.552967 8.416487 8.351275 4.415787 2.522195 7.517893 5.877064 8.972511 7.309240 3.868717 5.558720 5.421382 3.429049 4.578846 4.395837 3.234588 1.545962 4.552005 0.000000 2.457963 3.755076 3.075610 7.603684 7.071788 1.104678 3.029097 2.198862 2.211610 5.212684 3.993919 3.380832 6.638445 4.999225 4.518486 8.558163 6.456971 9.220814 6.833684 0.000000 3.831836 4.540310 4.142222 10.033117 9.616330 2.160234 5.210216 1.106367 2.921961 7.678280 6.068704 5.756573 9.135644 7.271462 7.007284 11.103684 8.971208 11.768411 9.228797 2.553818 0.000000 3.060733 3.222292 3.523449 9.726145 9.732740 2.182755 4.797397 1.104214 2.803886 7.507816 5.520723 5.641261 9.012712 6.877193 6.970145 11.209324 9.346381 11.841291 9.680772 3.114857 1.791248 0.000000 2.897090 3.828402 2.608158 9.439922 9.202916 2.183236 4.491948 1.103711 3.531043 7.123493 5.585921 4.906915 8.614783 6.824268 6.281818 10.673366 8.740449 11.137541 9.282374 2.535115 1.793874 1.793800 0.000000 3.858893 4.171401 5.056030 8.728965 8.391946 2.157409 4.555988 2.831561 1.106375 6.556171 4.820010 5.427092 7.892832 5.872421 6.365059 9.835765 7.773906 10.791289 7.660982 2.640429 2.727674 3.087593 3.866260 0.000000 2.968775 2.651143 4.399894 8.201625 8.344817 2.171895 3.908868 2.870191 1.104692 6.177767 3.983473 5.101358 7.572303 5.238182 6.118805 9.772153 8.035123 10.660884 8.073907 3.108603 3.347261 2.641598 3.823812 1.791281 0.000000 3.079092 3.403263 4.550995 6.979226 6.810897 2.197212 3.141455 3.547249 1.104143 4.888277 3.130462 4.135767 6.204492 4.109560 4.902229 8.239087 6.370344 9.214884 6.319687 2.511441 3.895885 3.842005 4.367275 1.787972 1.795188 0.000000 2.944529 2.618655 4.389453 5.030184 5.811519 3.947569 2.171519 5.215538 3.565270 3.461678 1.095310 3.453378 4.709655 2.197791 3.934084 7.096582 6.052519 7.907768 6.339962 4.304746 6.026173 5.252908 5.662033 4.586697 3.447095 2.962932 0.000000 2.940206 4.414243 2.646383 5.637782 5.262544 3.837942 2.172790 4.762392 4.863039 3.462108 3.454508 1.095238 4.753505 3.933376 2.197040 6.629004 5.079888 6.838678 6.131824 3.268434 5.473257 5.480108 4.431690 5.662027 5.455641 4.654491 4.337128 0.000000 5.026509 5.083390 6.177258 2.769383 3.856244 5.938463 3.413851 7.372254 5.564756 2.171136 2.180839 3.933237 2.688304 1.094469 3.439227 4.898177 4.487926 5.853355 4.720700 5.905809 8.080845 7.611709 7.735449 6.427967 5.719132 4.640610 2.546930 5.025520 0.000000 5.015120 6.199483 5.084968 3.791640 2.971630 5.840107 3.409398 7.034337 6.445953 2.183194 3.934922 2.173546 2.784133 3.446284 1.095732 4.205500 3.033476 4.326848 4.412327 5.167473 7.647032 7.749738 6.864842 7.201839 7.091048 5.839216 5.028342 2.531742 4.340015 0.000000 8.753014 9.325874 9.395129 2.395552 2.113649 9.510358 6.857171 10.967976 9.416138 4.071484 6.264871 6.365698 2.573352 4.874776 5.000970 1.104120 3.320492 2.176427 3.724380 9.016497 11.532137 11.507752 11.119835 10.095046 9.898234 8.424468 7.028401 7.182483 4.630631 4.878239 0.000000 9.123846 9.940068 9.675336 3.748835 2.109498 9.592522 7.262361 11.027678 9.574034 4.597925 6.906126 6.564513 3.319789 5.623698 5.194820 1.104496 2.540753 2.191756 2.877209 8.927062 11.455141 11.705868 11.157203 10.116408 10.226758 8.599211 7.774205 7.235906 5.609667 4.839046 1.791340 0.000000 5.973621 7.075946 6.493066 3.969893 2.120130 6.168176 4.302160 7.544219 6.356472 2.566629 4.410782 3.507577 2.701873 3.652878 2.481387 3.442935 1.100573 4.250489 2.172191 5.395239 7.916361 8.317805 7.656610 6.869197 7.155468 5.522241 5.400309 4.081005 4.263801 2.351742 4.178784 3.608202 0.000000 7.689077 8.804694 8.071263 4.423761 2.109218 7.898680 5.994492 9.233593 8.105078 3.897513 6.059397 5.070079 3.356306 5.111680 3.886162 2.689448 1.106787 3.325564 2.189146 7.068103 9.558267 10.047586 9.285379 8.560290 8.921075 7.259428 7.051113 5.516998 5.539049 3.358866 3.683455 2.460470 1.776406 0.000000 8.951035 9.940964 9.076883 4.075535 2.786897 9.712881 7.179771 10.991118 10.074119 4.746276 7.190897 6.145152 3.680583 6.072192 4.799250 2.201127 3.403904 1.105234 4.605500 8.989607 11.519590 11.716215 10.866600 10.737107 10.727854 9.260432 8.201048 6.539093 6.368553 4.029493 3.105148 2.560991 4.030368 2.914624 0.000000 8.585070 9.334512 8.799882 2.872511 2.782074 9.638114 6.779688 10.941155 9.922071 4.241846 6.578102 5.950505 3.020710 5.381935 4.606246 2.182706 4.011862 1.103030 5.155245 9.086261 11.604110 11.526966 10.843785 10.712661 10.412529 9.092655 7.494849 6.504614 5.512986 4.103719 2.506192 3.102307 4.548180 4.000017 1.794656 0.000000 10.083818 10.872311 10.359886 4.105377 3.463700 10.940430 8.236844 12.290362 11.134329 5.569096 7.978333 7.391853 4.193535 6.698977 5.995770 2.186425 4.418888 1.105483 5.259266 10.310816 12.860938 12.932672 12.242748 11.827779 11.697202 10.237737 8.882568 7.938825 6.712686 5.427833 2.521412 2.529711 5.248446 4.139964 1.790700 1.788034 0.000000 8.564139 9.358643 9.369749 4.600029 2.795001 8.591095 6.836713 10.057679 8.328685 4.599634 6.411386 6.381879 3.834007 5.304501 5.254610 2.970340 2.206542 4.355133 1.104620 7.929512 10.320053 10.743908 10.373663 8.677039 9.052966 7.310484 7.157115 7.113626 5.275531 5.197636 3.342751 2.333886 3.102642 2.571314 4.530086 5.094741 4.856787 0.000000 7.035894 7.736610 8.013651 4.191092 2.814350 6.999256 5.390860 8.495712 6.616013 3.538192 4.876349 5.195050 3.290106 3.923769 4.294246 3.690361 2.193394 5.105691 1.104416 6.443085 8.781636 9.114245 8.903773 6.989487 7.301764 5.571389 5.537244 6.028032 3.939735 4.580190 3.921683 3.549603 2.514114 3.107134 5.312908 5.543310 5.845906 1.788067 0.000000 7.767384 8.733957 8.529391 5.456814 3.469490 7.463393 6.242579 8.856561 7.270905 4.605775 6.079849 5.756949 4.390767 5.287664 4.897066 4.191403 2.188853 5.388712 1.105524 6.697098 8.984880 9.632734 9.182700 7.478104 8.131367 6.341533 6.845435 6.342922 5.535513 4.866591 4.775556 3.705047 2.516491 2.511194 5.268118 6.049554 6.083055 1.787121 1.791667 0.000000 0.7571056 0.1388041 0.1333649 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 10967 LenP2D= 33979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.48D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1222.50520329244 -1222.24399635344 0.261206938998 -1222.84459503950 -0.600598686056 -1221.35007883960 1.494516199900 -1223.12407745104 -1.773998611443 -1223.17013961341 -0.046062162369 -1223.20506178485 -0.034922171441 -1223.20670286380 -0.001641078951 -1223.20690353960 -0.000200675800 -1223.20695712929 -0.000053589684 -1223.20695822998 -0.000001100692 -1223.20696371648 -0.000005486500 -1223.20696484735 -0.000001130870 -1223.20696427948 0.000000567869 -1223.20696555059 -0.000001271109 -1223.20696558037 -0.000000029783 -1223.20696558438 -0.000000004010 -1223.20696558443 -0.000000000042 -1223.20696558447 -0.000000000039 -1223.20696558443 0.000000000033 -1223.20696558 20 1.219985656505e+03 -6.158772050671e+03 2.070437321858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. -1.41121888e+00 -3.02425840e+00 1.08403004e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 7 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 -0.076540295 -0.077726080 0.038206891 0.066905637 0.003659565 -0.172472339 0.055221544 0.126101251 0.124244673 -0.026738207 0.061897510 -0.027984747 -0.000786954 -0.007007299 0.003340868 0.010419000 -0.058124540 0.026148554 -0.052283869 0.000468959 -0.003700807 0.013156549 0.004108671 0.003287713 -0.001806352 -0.008772496 -0.007639944 -0.015430101 -0.003231965 0.000856310 0.005767362 -0.005199657 -0.015431703 0.005564781 0.004424822 0.015849110 0.014508927 -0.051894332 0.023727566 0.002018634 0.000392783 -0.004978707 0.001166776 0.002851743 0.003810704 0.001855031 0.003964571 -0.010539368 0.001344402 0.003446010 0.006701080 -0.002842583 0.004706141 0.003746267 0.000737425 -0.004848755 -0.003486989 0.000324513 0.009740823 -0.008454756 -0.002562641 -0.004885218 0.001867503 -0.000265536 0.001050645 -0.004117160 -0.000689400 0.002257818 0.000921171 0.001652798 -0.001982423 0.004091245 0.001403950 0.002885383 -0.001368639 -0.005635839 0.000376047 -0.000661104 0.001558001 0.000541576 0.001283403 0.001849945 0.000018814 -0.000632461 -0.001327161 -0.000578302 -0.002456250 -0.001631384 0.000715220 0.002589825 0.005454451 -0.006344695 0.006360036 0.002503763 0.001218604 0.001281560 -0.005013551 -0.000828747 -0.003309847 0.002006802 0.003249360 -0.003636233 0.001742205 -0.005948944 0.004058132 0.002004561 0.003472366 -0.000602827 -0.006030728 -0.000756980 -0.000923625 -0.005621943 -0.000629839 -0.001387770 0.003610493 0.002852606 -0.001569966 0.002428995 -0.005641013 0.002982630 0.172472339 0.028865593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1223.28806621395 -1223.28809920787 -0.000032993918 -1223.28809853532 0.000000672549 -1223.28821541942 -0.000116884099 -1223.28821677049 -0.000001351068 -1223.28821496581 0.000001804680 -1223.28821704170 -0.000002075892 -1223.28821713668 -0.000000094986 -1223.28821713855 -0.000000001870 -1223.28821713870 -0.000000000149 -1223.28821713880 -0.000000000093 -1223.28821713877 0.000000000029 -1223.28821714 12 1.218106369390e+03 -6.032144949423e+03 2.008794614789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.273097 -18.751915 -18.751257 -18.737778 -14.041537 -10.006589 -9.965318 -9.960737 -9.953037 -9.944834 -9.940812 -9.938596 -9.938552 -9.938476 -9.934133 -9.912087 -9.906670 -9.906103 -9.892896 -7.865856 -5.885929 -5.884077 -5.882239 -0.951271 -0.951048 -0.862469 -0.861462 -0.812320 -0.753061 -0.727796 -0.710384 -0.707938 -0.682638 -0.645379 -0.641745 -0.598776 -0.591708 -0.580240 -0.563555 -0.534442 -0.510062 -0.485355 -0.470469 -0.449461 -0.442567 -0.433157 -0.429147 -0.421244 -0.411275 -0.405034 -0.400432 -0.391250 -0.388592 -0.376526 -0.373561 -0.366855 -0.361549 -0.359629 -0.353158 -0.348835 -0.341309 -0.336290 -0.332003 -0.330583 -0.327141 -0.324443 -0.320338 -0.309828 -0.259756 -0.256777 -0.238681 -0.228751 -0.226668 -0.220455 -0.213079 -0.206768 -0.089418 -0.069736 -0.067206 -0.029460 -0.006847 -0.002053 0.014983 0.065255 0.070821 0.076377 0.078459 0.083357 0.090910 0.093788 0.100507 0.101326 0.102253 0.118973 0.129460 0.131416 0.132128 0.140171 0.140749 0.147192 0.151312 0.155222 0.165660 0.167357 0.171214 0.172969 0.175572 0.177902 0.182545 0.187067 0.192176 0.194170 0.200749 0.212085 0.224692 0.238425 0.245237 0.248298 0.249904 0.264436 0.266617 0.270844 0.277993 0.280329 0.286642 0.290010 0.301765 0.306240 0.317642 0.319286 0.322281 0.330661 0.335041 0.347826 0.349569 0.358153 0.361727 0.363840 0.372225 0.379500 0.387053 0.402339 0.410567 0.414321 0.421227 0.426208 0.436984 0.442058 0.454697 0.460324 0.469240 0.485880 0.508912 0.519664 0.522280 0.542928 0.550648 0.568356 0.592263 0.600312 0.611357 0.618794 0.642467 0.665078 0.672801 0.685275 0.708263 0.729260 0.748911 0.769542 0.785927 0.791083 0.804275 0.805738 0.822519 0.840452 0.857702 0.868849 0.875303 0.888008 0.893713 0.914869 0.937035 0.947570 0.953869 0.965061 0.980383 0.991803 1.002541 1.023380 1.026129 1.032647 1.044017 1.060422 1.069691 1.077617 1.084046 1.088799 1.094221 1.121073 1.132260 1.140374 1.144836 1.161655 1.180204 1.202118 1.226565 1.233674 1.247971 1.255229 1.377042 1.385007 1.412903 1.451168 1.473992 1.518386 1.711471 5.094889 5.174298 5.192761 7.420123 22.282180 22.468406 22.486937 22.497719 22.524026 22.551382 22.563583 22.608087 22.610643 22.620485 22.633434 22.640018 22.699527 22.759137 31.497698 41.435251 41.451791 41.563719 191.667725 121.097823 29.119534 29.119583 29.117561 22.046585 15.956329 15.958121 15.953339 15.958944 15.953865 15.954417 15.954271 15.958851 15.954536 15.954436 15.956439 15.957148 15.956342 15.957170 18.404873 17.466876 17.472447 17.475652 2.459663 2.513228 2.838340 2.074047 1.543333 1.537857 1.666813 1.479667 1.623192 1.591187 1.450410 2.147343 1.684531 1.425574 1.507612 1.517203 1.688244 1.299012 1.349482 1.449085 1.192278 1.426462 1.726515 1.097144 1.274641 1.227166 1.201074 1.246319 1.435498 1.417062 1.973373 1.598584 1.209331 1.097688 1.244145 1.556160 1.419595 1.228930 1.377862 1.243893 1.378910 1.184048 1.508160 1.296295 1.191794 1.360890 1.185333 2.159763 2.262408 2.320177 2.115027 2.001874 2.343824 1.723349 2.701814 1.705390 2.271769 2.650442 2.470898 2.704901 1.615495 1.058945 1.219455 1.148720 1.320824 1.421289 1.292229 1.271282 1.204459 1.154556 1.251109 1.257276 1.235947 1.157479 1.223436 1.179483 1.204408 1.129077 1.112622 1.309325 1.349374 0.987985 1.003539 1.074163 1.308414 1.157165 1.381520 1.230166 1.234963 1.114699 1.247172 1.221927 1.431721 1.740038 1.417857 1.437183 1.515092 1.548491 1.522745 1.416845 1.590435 1.480980 1.536044 1.575608 1.605055 1.648573 1.574176 1.756270 1.848996 1.475623 1.589077 1.844479 1.726368 1.814883 1.902433 2.167379 2.406433 2.067743 2.036351 1.673171 2.042270 2.407505 2.002902 2.336245 2.178752 2.273662 2.138993 1.917952 2.546660 2.181919 2.369772 2.342322 2.164948 2.126451 2.104418 2.774800 3.416488 2.333386 2.357961 1.994925 2.436190 2.326745 2.446138 2.554123 2.559470 2.454285 2.695392 2.809179 2.596271 2.701771 2.483587 2.637157 2.507685 2.683100 2.824758 2.922092 2.735961 2.842662 2.878149 2.913077 3.010191 3.035506 3.041439 2.973068 2.968700 3.017827 2.951805 3.060802 2.815235 2.596197 2.992463 2.716845 2.745157 2.621666 2.622674 2.626191 2.664579 2.697209 2.625703 2.715336 2.694406 2.702641 2.673491 2.787721 2.664491 2.768779 2.858621 3.125292 3.023769 4.370870 3.252685 3.695525 4.627036 5.165517 13.874264 13.876477 13.819989 29.767624 57.407039 57.415288 57.408314 57.410146 57.408765 57.408144 57.401290 57.383074 57.393102 57.376585 57.384688 57.387080 57.397476 57.383687 80.072800 105.856643 105.853914 105.843772 495.412684 1.218106369390D+03 PT9532.100S 2017-11-11T13:14:41.000+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 S O O O N 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 1.086878 -0.584902 -0.590645 -0.224610 -0.130645 -0.322023 -0.135740 -0.671583 -0.682155 0.332819 -0.247973 -0.241886 0.072801 -0.390428 -0.370895 -0.339300 -0.349362 -0.666590 -0.671135 0.266865 0.225185 0.246978 0.265331 0.232574 0.256908 0.240228 0.289545 0.283693 0.269365 0.263080 0.258779 0.207741 0.235876 0.217283 0.208920 0.243965 0.224906 0.223952 0.244873 0.221327 0.00000 -10.00659 -9.96532 -9.96074 -9.95304 -9.94483 -9.94081 -9.93860 -9.93855 -9.93848 -9.93413 -9.91209 -9.90667 -9.90610 -9.89290 -7.86586 -5.88593 -5.88408 -5.88224 -0.95127 -0.95105 -0.86247 -0.86146 -0.81232 -0.75306 -0.72780 -0.71038 -0.70794 -0.68264 -0.64538 -0.64175 -0.59878 -0.59171 -0.58024 -0.56355 -0.53444 -0.51006 -0.48536 -0.47047 -0.44946 -0.44257 -0.43316 -0.42915 -0.42124 -0.41127 -0.40503 -0.40043 -0.39125 -0.38859 -0.37653 -0.37356 -0.36685 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74105 1.22735 0.97810 1.00511 1.12902 0.63127 1.79700 1.79844 1.79585 0.20978 0.20969 0.20800 0.69354 0.71035 0.69863 0.52309 0.49897 0.25785 1.13286 0.85893 0.97706 1.02013 1.18528 1.18724 0.88672 0.48442 0.48898 0.33414 1.13286 0.85893 0.97671 1.02122 1.22676 1.14925 0.88324 0.50711 0.46793 0.33633 1.13253 0.85917 0.97190 0.87460 1.27163 1.06907 1.02993 0.41160 0.32116 0.32623 1.15924 0.83105 0.82249 0.70314 0.95164 1.00409 1.10782 0.08152 0.15966 0.31283 1.17454 0.81398 0.73201 0.66758 0.89934 0.72435 0.91155 0.12354 0.11086 0.10396 1.17446 0.81389 0.74708 0.59391 0.79643 0.82413 0.94444 -0.03901 0.24771 -0.03048 1.17421 0.81436 0.72382 0.69589 0.85145 0.93438 0.93739 0.10809 0.20399 0.21026 1.17421 0.81438 0.72399 0.69065 0.93756 0.91151 0.87381 0.21579 0.19130 0.12449 1.17438 0.81389 0.75803 0.44440 0.90366 0.76722 0.92205 -0.07881 0.22156 -0.22977 1.17439 0.81402 0.75448 0.54796 0.93266 0.74602 0.93524 0.03121 0.22094 0.09478 1.17438 0.81403 0.75349 0.54504 0.91589 0.75050 0.94825 -0.00698 0.21687 0.15849 1.17449 0.81398 0.78509 0.27572 0.89868 0.81106 0.78977 0.09716 0.09588 0.13449 1.17440 0.81398 0.75471 0.57305 0.91460 0.74238 0.94747 0.04684 0.22466 0.17870 1.17439 0.81398 0.75204 0.56017 0.92015 0.76100 0.92909 0.07992 0.24218 0.12538 1.17432 0.81428 0.73539 0.62360 0.74888 0.93121 0.95172 0.05921 0.12674 0.16644 1.17432 0.81427 0.73403 0.63958 0.95218 0.78997 0.88974 0.20768 0.04663 0.13425 1.17425 0.81437 0.72681 0.67935 0.91631 0.89955 0.89132 0.20729 0.18295 0.17205 1.17425 0.81438 0.72695 0.67678 0.92587 0.87874 0.90188 0.21952 0.14619 0.18025 0.51090 0.22727 0.50496 0.27391 0.50579 0.25152 0.50329 0.22656 0.50461 0.26834 0.50199 0.23399 0.50985 0.25492 0.50602 0.20077 0.50671 0.20311 0.51091 0.21572 0.51387 0.22109 0.50877 0.23162 0.51718 0.28067 0.51615 0.23551 0.51470 0.26388 0.51034 0.28278 0.50857 0.23560 0.50889 0.27293 0.51062 0.26997 0.50930 0.26376 0.50865 0.27051 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 S O O O N 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 0.886918 -0.555765 -0.560348 -0.267821 -0.133476 -0.261721 -0.072549 -0.653823 -0.657682 0.303388 -0.251692 -0.269964 0.123675 -0.370798 -0.358298 -0.331787 -0.382655 -0.664265 -0.644818 0.261835 0.221125 0.242695 0.270151 0.227050 0.264015 0.235235 0.293204 0.290178 0.273370 0.265038 0.259608 0.202151 0.248340 0.221419 0.206883 0.255832 0.218174 0.219413 0.226933 0.220834 0.00000 -1.30360783e+00 -3.28624932e+00 8.75618062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3134 -8.3528 2.2256 9.2575 -122.0570 -127.7897 -124.1480 -11.4586 -7.6137 0.8973 2.6079 -3.1248 0.5169 -11.4586 -7.6137 0.8973 -149.2016 11.2513 -21.2491 -34.4326 -118.1636 30.8084 -35.9647 -1.9926 0.2934 -14.7272 -8557.9170 -1240.3497 -791.2690 -369.7670 -42.2025 -110.9525 5.2987 -56.4075 9.1144 -1751.5492 -1750.4876 -371.5047 7.1090 -39.6127 -52.4857 0 -1223.2882171 7.736E-9 1.789E-5 1.9389102,-2.3232295,0.3843193,-8.519183,-5.6605994,0.667151 C01 [X(C14H21N1O3S1)] -1.3036078 -3.2862493 0.8756181 @ 0.000066619 0.000026711 -0.000030708 -0.000022245 -0.000001702 0.000015710 0.000002732 -0.000007122 0.000002644 0.000016122 -0.000052651 0.000040658 -0.000014156 -0.000013496 0.000009099 0.000039450 -0.000006322 0.000012814 -0.000080619 -0.000010696 -0.000010269 -0.000036400 0.000000201 -0.000014390 -0.000006646 0.000012245 0.000023410 0.000019041 -0.000014819 -0.000002273 0.000028271 0.000002389 0.000000823 0.000019945 0.000003939 0.000002556 -0.000025448 0.000080131 -0.000051232 -0.000025804 -0.000004490 0.000001030 -0.000009069 0.000005178 0.000002517 0.000009889 0.000010413 0.000007744 0.000007663 -0.000033166 -0.000011596 -0.000003788 -0.000003642 -0.000010060 0.000003656 0.000016149 0.000020292 -0.000004097 0.000011324 -0.000005602 0.000006891 0.000001816 0.000005875 0.000008427 0.000000469 0.000000629 0.000002529 0.000006589 0.000004173 0.000003166 -0.000002032 -0.000006195 0.000003121 -0.000002691 -0.000006840 -0.000003185 -0.000000935 -0.000002810 -0.000000968 0.000000135 -0.000000894 -0.000001355 0.000001000 -0.000000571 0.000002461 -0.000002581 -0.000001702 -0.000004798 -0.000001672 -0.000002659 -0.000002733 -0.000008655 0.000000468 0.000002216 -0.000004596 0.000001646 -0.000002990 0.000006069 0.000003823 0.000001632 0.000004434 0.000002756 0.000001188 -0.000003069 0.000002222 -0.000000101 -0.000000547 -0.000002340 -0.000001809 -0.000001362 0.000001507 -0.000003200 -0.000004466 -0.000000065 0.000002811 -0.000003486 -0.000002448 0.000001579 -0.000004994 0.000000258 262.2196999999998 AuxInfo=1/0/N:18,19,8,9,16,17,14,15,11,12,6,10,7,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;;s7;s7;s4s5s10;s10s11;s10s12;s5;s5;s16;s17;s6;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000210037 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H21NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2196999999998 0 1 AuxInfo=1/0/N:18,19,8,9,16,17,14,15,11,12,6,10,7,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;;s7;s7;s4s5s10;s10s11;s10s12;s5;s5;s16;s17;s6;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32266.inp" -scrdir="/scratch/" chk=000210037-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 000210037 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 32 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000118 0.000035 0.078122 0.024145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.941267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.9557159330 240 552 240 76 76 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 40 40 40 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 0 262.2196999999998 AuxInfo=1/0/N:18,19,8,9,16,17,14,15,11,12,6,10,7,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;;s7;s7;s4s5s10;s10s11;s10s12;s5;s5;s16;s17;s6;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640700 0.000000 1.641342 2.872059 0.000000 6.830720 7.231515 7.497154 0.000000 7.053428 7.872097 7.614921 2.328924 0.000000 2.003390 2.943639 2.929152 7.913801 7.671345 0.000000 1.896839 2.849885 2.848020 4.989132 5.179549 3.109055 0.000000 2.822313 3.522715 3.149619 9.317020 9.096932 1.527576 4.380588 0.000000 2.853888 3.136372 4.206396 7.882477 7.737651 1.525144 3.554603 2.591843 0.000000 4.685841 5.395129 5.387889 2.408118 2.505980 5.596699 2.789383 7.002147 5.717381 0.000000 2.846894 3.100864 4.084249 4.306123 4.879777 3.911668 1.405076 5.274675 3.815592 2.457469 0.000000 2.841957 4.100132 3.111164 4.719234 4.511313 3.843415 1.404219 5.019419 4.555032 2.459285 2.474020 0.000000 6.194021 6.829619 6.839014 1.275988 1.390238 7.072738 4.299324 8.495932 7.110364 1.514102 3.822208 3.855115 0.000000 4.159529 4.489978 5.208515 2.964333 3.650559 5.118906 2.412533 6.546342 4.968998 1.418596 1.411287 2.840106 2.515066 0.000000 4.157120 5.228073 4.496750 3.538803 3.138910 5.060199 2.412388 6.338813 5.543636 1.420217 2.840025 1.412365 2.564042 2.454689 0.000000 8.485776 9.241365 9.005465 2.746165 1.488809 9.157660 6.600121 10.583038 9.191758 3.853413 6.219150 5.919030 2.453852 4.904592 4.517566 0.000000 6.949477 7.949453 7.508896 3.695358 1.483539 7.195566 5.197045 8.601697 7.274627 3.008550 5.102680 4.455175 2.548716 4.108138 3.262147 2.536764 0.000000 9.000935 9.832470 9.270179 3.343410 2.511087 9.852881 7.162609 11.192144 10.086450 4.534719 6.967357 6.291664 3.235888 5.731679 4.896420 1.542412 3.519589 0.000000 7.552968 8.416487 8.351276 4.415788 2.522195 7.517893 5.877064 8.972511 7.309240 3.868717 5.558720 5.421383 3.429050 4.578847 4.395837 3.234588 1.545962 4.552005 0.000000 2.457963 3.755075 3.075610 7.603684 7.071787 1.104677 3.029097 2.198862 2.211610 5.212684 3.993918 3.380831 6.638445 4.999225 4.518486 8.558163 6.456972 9.220813 6.833685 0.000000 3.831836 4.540310 4.142222 10.033117 9.616329 2.160234 5.210216 1.106367 2.921961 7.678280 6.068704 5.756573 9.135644 7.271462 7.007284 11.103684 8.971208 11.768410 9.228797 2.553817 0.000000 3.060733 3.222292 3.523449 9.726145 9.732740 2.182755 4.797398 1.104214 2.803886 7.507817 5.520722 5.641261 9.012712 6.877193 6.970145 11.209324 9.346382 11.841291 9.680772 3.114857 1.791248 0.000000 2.897090 3.828402 2.608158 9.439922 9.202917 2.183236 4.491948 1.103711 3.531044 7.123493 5.585920 4.906915 8.614783 6.824269 6.281818 10.673366 8.740450 11.137541 9.282375 2.535115 1.793874 1.793800 0.000000 3.858893 4.171401 5.056030 8.728965 8.391946 2.157409 4.555988 2.831561 1.106376 6.556171 4.820010 5.427092 7.892833 5.872422 6.365059 9.835764 7.773907 10.791289 7.660982 2.640429 2.727674 3.087592 3.866261 0.000000 2.968775 2.651143 4.399894 8.201625 8.344818 2.171894 3.908868 2.870191 1.104691 6.177768 3.983472 5.101357 7.572304 5.238182 6.118805 9.772153 8.035124 10.660884 8.073908 3.108603 3.347260 2.641597 3.823812 1.791281 0.000000 3.079092 3.403262 4.550995 6.979227 6.810897 2.197212 3.141456 3.547248 1.104142 4.888277 3.130462 4.135767 6.204493 4.109561 4.902229 8.239087 6.370345 9.214884 6.319688 2.511440 3.895885 3.842004 4.367275 1.787972 1.795188 0.000000 2.944529 2.618655 4.389453 5.030184 5.811519 3.947569 2.171519 5.215538 3.565269 3.461679 1.095310 3.453378 4.709656 2.197792 3.934085 7.096582 6.052520 7.907768 6.339963 4.304746 6.026173 5.252908 5.662033 4.586697 3.447095 2.962932 0.000000 2.940206 4.414244 2.646384 5.637782 5.262544 3.837942 2.172790 4.762392 4.863039 3.462108 3.454508 1.095239 4.753506 3.933377 2.197041 6.629004 5.079889 6.838678 6.131825 3.268434 5.473257 5.480108 4.431690 5.662028 5.455641 4.654492 4.337128 0.000000 5.026509 5.083390 6.177258 2.769383 3.856244 5.938463 3.413851 7.372253 5.564756 2.171136 2.180839 3.933236 2.688304 1.094469 3.439227 4.898177 4.487925 5.853355 4.720700 5.905808 8.080844 7.611709 7.735449 6.427966 5.719132 4.640610 2.546930 5.025520 0.000000 5.015121 6.199484 5.084968 3.791640 2.971630 5.840108 3.409398 7.034337 6.445953 2.183194 3.934923 2.173547 2.784133 3.446284 1.095732 4.205499 3.033476 4.326847 4.412328 5.167473 7.647032 7.749739 6.864842 7.201839 7.091049 5.839217 5.028342 2.531743 4.340015 0.000000 8.753015 9.325874 9.395130 2.395553 2.113649 9.510358 6.857171 10.967976 9.416138 4.071484 6.264871 6.365698 2.573352 4.874776 5.000970 1.104120 3.320491 2.176428 3.724380 9.016497 11.532137 11.507752 11.119835 10.095046 9.898234 8.424468 7.028401 7.182483 4.630631 4.878239 0.000000 9.123847 9.940068 9.675337 3.748835 2.109498 9.592522 7.262361 11.027678 9.574034 4.597925 6.906127 6.564513 3.319789 5.623698 5.194821 1.104496 2.540753 2.191757 2.877209 8.927062 11.455141 11.705868 11.157203 10.116408 10.226759 8.599211 7.774205 7.235906 5.609667 4.839046 1.791340 0.000000 5.973621 7.075946 6.493066 3.969893 2.120130 6.168176 4.302160 7.544219 6.356472 2.566628 4.410782 3.507577 2.701873 3.652878 2.481386 3.442934 1.100573 4.250488 2.172192 5.395239 7.916361 8.317805 7.656610 6.869197 7.155468 5.522241 5.400309 4.081005 4.263800 2.351742 4.178784 3.608202 0.000000 7.689078 8.804695 8.071264 4.423762 2.109218 7.898681 5.994492 9.233593 8.105078 3.897513 6.059398 5.070080 3.356307 5.111681 3.886163 2.689448 1.106787 3.325564 2.189146 7.068104 9.558267 10.047586 9.285380 8.560291 8.921076 7.259429 7.051114 5.516999 5.539049 3.358867 3.683455 2.460470 1.776407 0.000000 8.951036 9.940965 9.076884 4.075536 2.786898 9.712881 7.179771 10.991118 10.074120 4.746276 7.190898 6.145153 3.680583 6.072192 4.799251 2.201127 3.403904 1.105234 4.605500 8.989607 11.519590 11.716216 10.866601 10.737107 10.727854 9.260433 8.201049 6.539094 6.368554 4.029493 3.105149 2.560992 4.030369 2.914624 0.000000 8.585070 9.334513 8.799883 2.872511 2.782074 9.638114 6.779689 10.941155 9.922071 4.241846 6.578103 5.950506 3.020711 5.381935 4.606247 2.182707 4.011861 1.103030 5.155246 9.086261 11.604111 11.526967 10.843786 10.712661 10.412529 9.092656 7.494850 6.504614 5.512986 4.103718 2.506193 3.102308 4.548180 4.000018 1.794657 0.000000 10.083819 10.872311 10.359887 4.105377 3.463700 10.940430 8.236844 12.290362 11.134329 5.569096 7.978333 7.391853 4.193535 6.698978 5.995771 2.186426 4.418888 1.105483 5.259266 10.310816 12.860938 12.932672 12.242748 11.827780 11.697203 10.237738 8.882569 7.938825 6.712686 5.427833 2.521413 2.529711 5.248446 4.139964 1.790700 1.788033 0.000000 8.564139 9.358643 9.369749 4.600029 2.795001 8.591095 6.836712 10.057679 8.328685 4.599633 6.411386 6.381879 3.834007 5.304501 5.254610 2.970338 2.206542 4.355132 1.104620 7.929512 10.320053 10.743909 10.373664 8.677040 9.052967 7.310485 7.157116 7.113626 5.275530 5.197636 3.342750 2.333885 3.102642 2.571314 4.530086 5.094740 4.856787 0.000000 7.035894 7.736610 8.013652 4.191092 2.814349 6.999256 5.390859 8.495712 6.616013 3.538192 4.876349 5.195050 3.290106 3.923769 4.294246 3.690360 2.193394 5.105690 1.104416 6.443086 8.781636 9.114245 8.903774 6.989487 7.301765 5.571390 5.537245 6.028033 3.939734 4.580190 3.921682 3.549603 2.514115 3.107134 5.312908 5.543310 5.845906 1.788067 0.000000 7.767384 8.733957 8.529391 5.456814 3.469490 7.463393 6.242579 8.856561 7.270905 4.605774 6.079849 5.756948 4.390767 5.287664 4.897066 4.191402 2.188854 5.388712 1.105523 6.697098 8.984880 9.632734 9.182700 7.478104 8.131367 6.341534 6.845435 6.342922 5.535512 4.866592 4.775555 3.705046 2.516492 2.511194 5.268118 6.049554 6.083055 1.787121 1.791667 0.000000 C14H21NO3S 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 0 262.2196999999998 AuxInfo=1/0/N:18,19,8,9,16,17,14,15,11,12,6,10,7,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3CCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;;s7;s7;s4s5s10;s10s11;s10s12;s5;s5;s16;s17;s6;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7571056 0.1388041 0.1333648 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= 12880 NPrTT= 64007 LenC2= 10967 LenP2D= 33979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.48D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1222.54049028640 -1222.62047005855 -0.079979772152 -1222.52225528556 0.098214772992 -1221.65295394302 0.869301342541 -1221.65303672485 -0.000082781828 -1222.03952323883 -0.386486513980 -1220.34963647718 1.689886761653 -1220.61804238337 -0.268405906197 -1223.15025971469 -2.532217331320 -1223.24026292863 -0.090003213939 -1223.27613948076 -0.035876552125 -1223.28289891390 -0.006759433143 -1223.28707992284 -0.004181008940 -1223.28814139535 -0.001061472512 -1223.28819665112 -0.000055255769 -1223.28821991960 -0.000023268480 -1223.28822660414 -0.000006684535 -1223.28822797573 -0.000001371598 -1223.28822895852 -0.000000982783 -1223.28822900071 -0.000000042195 -1223.28822900348 -0.000000002764 -1223.28822900413 -0.000000000655 -1223.28822900420 -0.000000000069 -1223.28822900421 -0.000000000007 -1223.28822900 24 1.218106356897e+03 -6.032145121723e+03 2.008794819889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 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= 740000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.97D+02 9.29D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.43D+02 3.98D+00. 120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.68D-01 1.44D-01. 120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.75D-04 1.46D-03. 73 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 2.50D-08 1.40D-05. 6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.83D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.03D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 562 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.320 7.281 158.009 0.290 -4.979 170.817 408.363 0.294 295.459 3.368 -33.425 411.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4523.800S 2017-11-11T13:34:33.000+01:00 -88.27309 -18.75191 -18.75124 -18.73778 -14.04155 -10.00659 -9.96532 -9.96073 -9.95304 -9.94483 -9.94080 -9.93859 -9.93856 -9.93847 -9.93413 -9.91209 -9.90667 -9.90610 -9.89290 -7.86585 -5.88592 -5.88407 -5.88223 -0.95127 -0.95104 -0.86246 -0.86146 -0.81232 -0.75306 -0.72780 -0.71038 -0.70794 -0.68264 -0.64538 -0.64175 -0.59878 -0.59171 -0.58024 -0.56355 -0.53444 -0.51006 -0.48536 -0.47047 -0.44946 -0.44257 -0.43315 -0.42915 -0.42124 -0.41128 -0.40503 -0.40043 -0.39125 -0.38859 -0.37652 -0.37356 -0.36685 -0.36155 -0.35963 -0.35316 -0.34883 -0.34131 -0.33629 -0.33200 -0.33058 -0.32714 -0.32444 -0.32034 -0.30983 -0.25976 -0.25677 -0.23867 -0.22874 -0.22666 -0.22045 -0.21308 -0.20677 -0.08941 -0.06973 -0.06720 -0.02946 -0.00685 -0.00205 0.01500 0.06525 0.07081 0.07638 0.07845 0.08335 0.09091 0.09379 0.10051 0.10132 0.10225 0.11897 0.12946 0.13142 0.13213 0.14017 0.14075 0.14721 0.15131 0.15522 0.16566 0.16736 0.17121 0.17297 0.17558 0.17790 0.18255 0.18707 0.19217 0.19418 0.20076 0.21210 0.22472 0.23842 0.24524 0.24830 0.24990 0.26443 0.26662 0.27084 0.27801 0.28034 0.28666 0.28999 0.30176 0.30624 0.31765 0.31930 0.32227 0.33066 0.33505 0.34784 0.34958 0.35816 0.36171 0.36385 0.37223 0.37950 0.38706 0.40234 0.41056 0.41434 0.42122 0.42619 0.43697 0.44206 0.45470 0.46031 0.46924 0.48587 0.50889 0.51964 0.52227 0.54293 0.55063 0.56835 0.59227 0.60031 0.61135 0.61880 0.64248 0.66510 0.67279 0.68528 0.70824 0.72927 0.74891 0.76955 0.78593 0.79107 0.80426 0.80574 0.82252 0.84046 0.85770 0.86885 0.87530 0.88800 0.89370 0.91487 0.93702 0.94758 0.95388 0.96507 0.98039 0.99180 1.00254 1.02339 1.02613 1.03265 1.04402 1.06044 1.06970 1.07762 1.08405 1.08880 1.09422 1.12107 1.13225 1.14037 1.14484 1.16166 1.18020 1.20212 1.22656 1.23367 1.24797 1.25524 1.37704 1.38501 1.41291 1.45117 1.47397 1.51839 1.71148 5.09490 5.17432 5.19276 7.42014 22.28218 22.46841 22.48693 22.49772 22.52402 22.55139 22.56358 22.60809 22.61064 22.62049 22.63343 22.64002 22.69953 22.75914 31.49769 41.43526 41.45180 41.56371 191.66773 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 S O O O N 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 0.887013 -0.555774 -0.560338 -0.267791 -0.133430 -0.261728 -0.072698 -0.653805 -0.657685 0.303417 -0.251630 -0.269971 0.123648 -0.370769 -0.358414 -0.331938 -0.382805 -0.664197 -0.644767 0.261839 0.221115 0.242692 0.270146 0.227048 0.264015 0.235248 0.293214 0.290162 0.273379 0.265072 0.259654 0.202206 0.248375 0.221453 0.206881 0.255818 0.218170 0.219417 0.226931 0.220830 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 O O N C C C C C C C C C C C C C C 0.887013 -0.555774 -0.560338 -0.267791 -0.133430 0.000110 -0.072698 0.080147 0.068626 0.303417 0.041584 0.020191 0.123648 -0.097390 -0.093342 0.129922 0.087022 0.016672 0.022411 0.00000 -1.37933717e+00 3.31008299e+00 -6.37568144e-01 2.74320365e+02 7.28065315e+00 1.58009042e+02 2.89758132e-01 -4.97906761e+00 1.70816627e+02 -13.9656 -4.2156 0.0010 0.0011 0.0020 5.7183 14.9263 29.4944 32.7971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6625 29.4227 32.6946 38.5294 46.9010 61.9676 79.0150 88.5086 112.4589 129.2944 161.4296 170.3855 187.4748 191.7712 215.5154 220.6701 226.9677 238.7073 252.3143 274.0391 302.2324 317.1141 335.3743 353.9427 363.6526 385.7870 408.9920 421.0511 444.1401 485.3874 503.9714 519.8640 558.8611 615.9571 625.8673 684.6087 716.9251 747.8957 774.5807 784.1426 787.0627 854.1739 859.6444 868.8009 870.8384 909.3358 933.4404 940.3923 943.0032 973.0757 987.7443 995.1144 1005.0853 1040.4342 1053.3459 1067.3701 1080.6761 1087.6197 1097.0565 1109.5806 1137.0243 1166.6098 1181.4523 1190.0159 1210.4723 1225.7120 1275.3967 1290.6728 1306.0003 1308.9384 1344.6995 1357.1945 1372.7252 1382.6173 1384.8838 1386.0048 1390.2483 1397.7561 1408.9631 1451.6681 1454.2268 1466.4030 1466.9915 1467.3912 1468.9545 1470.6192 1476.7591 1483.6356 1485.0237 1487.6904 1552.4004 1585.1643 1591.5817 2982.0759 2985.3635 2986.0677 2986.2308 3002.3060 3014.2574 3047.6984 3068.5799 3074.6895 3076.5650 3081.2803 3084.0805 3086.0559 3094.3768 3101.9666 3102.8771 3104.0861 3137.0139 3147.4813 3156.9336 3167.4228 3.6221 3.6976 2.7543 3.0488 3.9932 3.4441 3.5688 4.0253 6.2295 4.0353 3.7959 2.4433 2.1346 1.5981 2.9376 1.1519 1.4741 1.5308 3.2879 3.8822 2.6450 3.7507 5.9202 2.7683 3.5688 3.3526 2.9902 3.8281 3.5159 3.6233 4.9039 4.7488 3.5251 6.7654 4.4731 5.3488 6.6189 3.5155 1.2835 1.2031 11.3268 1.9229 1.4267 1.6420 2.6725 6.4318 1.2030 2.0841 1.3761 1.3489 1.3854 4.4393 3.0595 1.3644 2.7467 2.0824 2.0434 1.9088 1.8271 1.3580 2.2073 1.8385 1.1324 2.7917 2.5844 1.2862 1.4807 1.2719 1.3387 1.5574 1.2394 1.2964 4.8610 1.2257 1.2240 3.5807 1.2442 1.1922 2.3233 1.0434 1.1358 1.0796 1.0483 1.1730 1.6267 1.0422 1.1749 1.0765 1.0893 1.0528 5.9884 7.0397 6.5232 1.0358 1.0354 1.0361 1.0357 1.0673 1.0600 1.0874 1.1022 1.0982 1.0977 1.0981 1.1002 1.0984 1.1006 1.1006 1.1004 1.1009 1.0882 1.0887 1.0965 1.0969 0.0003 0.0019 0.0017 0.0027 0.0052 0.0078 0.0131 0.0186 0.0464 0.0397 0.0583 0.0418 0.0442 0.0346 0.0804 0.0330 0.0447 0.0514 0.1233 0.1718 0.1424 0.2222 0.3923 0.2043 0.2781 0.2940 0.2947 0.3999 0.4086 0.5030 0.7338 0.7562 0.6487 1.5123 1.0323 1.4770 2.0044 1.1586 0.4537 0.4359 4.1340 0.8266 0.6212 0.7302 1.1941 3.1335 0.6176 1.0859 0.7210 0.7525 0.7964 2.5901 1.8210 0.8702 1.7956 1.3978 1.4060 1.3304 1.2956 0.9851 1.6814 1.4743 0.9313 2.3293 2.2311 1.1385 1.4191 1.2484 1.3453 1.5722 1.3204 1.4070 5.3969 1.3805 1.3832 4.0528 1.4169 1.3724 2.7174 1.2955 1.4151 1.3678 1.3293 1.4881 2.0682 1.3280 1.5096 1.3961 1.4153 1.3729 8.5029 10.4221 9.7358 5.4268 5.4368 5.4434 5.4415 5.6685 5.6744 5.9506 6.1148 6.1169 6.1214 6.1428 6.1656 6.1636 6.2089 6.2394 6.2423 6.2500 6.3093 6.3546 6.4385 6.4840 0.8294 0.3399 0.1381 0.0531 0.3649 0.9427 1.6424 3.8564 3.4227 1.7262 6.8001 0.3038 0.5371 1.9264 11.4087 1.4488 6.1517 7.4988 2.5470 6.0522 2.3833 2.4736 14.0040 3.9004 2.3934 20.7581 1.1034 0.6752 5.8172 14.7668 35.4666 44.1613 30.6891 0.6860 15.9463 13.1881 9.5121 11.6747 3.7124 6.3012 94.8460 38.2005 3.0072 26.5954 1.6733 61.6708 15.0087 7.3292 1.5363 0.2013 0.7362 11.7255 0.3889 38.5449 54.4727 22.4466 1.9311 35.6251 16.8758 6.6530 0.2538 37.5540 2.5770 10.0770 15.4559 21.8054 103.5686 8.8704 29.4954 0.2847 10.8441 12.0608 2.0525 29.6395 17.3177 12.5156 29.8898 31.6028 130.2176 10.0273 28.4089 12.8175 7.4573 6.9173 3.3184 14.0459 8.3835 8.5627 12.4286 18.7228 208.6146 5.7629 8.2907 11.8568 19.7358 30.7616 22.3114 30.2998 34.6713 6.0550 5.2858 11.3924 4.0056 9.7966 42.6854 34.7185 13.1621 17.3027 14.2741 58.1089 4.2478 1.5282 5.7569 3.2552 16 8 8 8 7 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 0.00 0.00 0.03 0.01 0.11 0.08 0.03 -0.09 0.08 -0.01 -0.10 -0.07 0.01 -0.01 0.04 -0.04 0.01 -0.09 0.00 -0.02 0.02 -0.04 0.01 -0.08 -0.06 0.10 -0.13 0.00 -0.05 0.01 -0.01 -0.01 0.02 0.00 -0.05 0.01 0.00 -0.06 -0.01 -0.01 -0.02 0.01 0.00 -0.06 0.01 0.01 0.01 0.01 0.03 -0.01 0.08 -0.03 0.21 -0.16 0.10 -0.04 0.12 -0.05 -0.05 -0.12 -0.07 0.01 -0.15 -0.03 0.08 -0.05 -0.02 -0.05 -0.04 -0.10 0.11 -0.20 -0.05 0.17 -0.09 -0.07 0.09 -0.13 -0.01 0.02 0.02 0.01 -0.06 0.02 -0.01 -0.02 0.01 0.01 -0.07 0.01 0.01 -0.16 -0.06 0.03 0.04 0.19 0.02 -0.03 0.04 0.01 0.04 0.10 -0.02 0.38 -0.10 -0.06 0.17 -0.33 -0.03 0.23 -0.19 0.11 -0.02 0.16 0.12 -0.09 0.10 0.11 -0.03 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