Gaussian 09 GINC-KIMIK2101 CBGUSER 000148950 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:16,21,11,12,17,18,15,19,13,10,22,7,9,14,20,5,6,4,8,23,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s5s8;s4;s5;s6;s10;s13;s14;s14;s1;s15;s18;s19;s20;s20;s2s3s22;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20139.inp" -scrdir="/scratch/" chk=000148950.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148950 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 8 17 23 47 23 5 7 10 9 11 7 8 12 24 9 25 13 26 27 28 29 30 31 32 14 33 15 16 18 34 35 36 37 38 39 40 19 41 20 42 21 22 43 44 45 23 46 1.3623 1.4263 1.3545 0.981 1.2182 1.3868 1.3873 1.4729 1.3948 1.4952 1.3949 1.395 1.4932 1.0868 1.395 1.0846 1.3435 1.0872 1.0958 1.095 1.0953 1.0952 1.095 1.0951 1.4615 1.0876 1.3489 1.5061 1.4504 1.09 1.0962 1.0958 1.092 1.0953 1.0954 1.0951 1.3445 1.0832 1.4675 1.0904 1.5073 1.3483 1.0911 1.0955 1.0961 1.48 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 23 5 5 7 4 4 9 7 7 8 4 4 6 1 1 6 5 5 8 4 4 13 5 5 5 27 27 28 6 6 6 30 30 31 10 10 14 13 13 15 14 14 18 14 14 14 35 35 36 1 1 1 38 38 39 15 15 19 18 18 20 19 19 21 20 20 20 43 43 44 20 20 23 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 17 47 7 10 10 9 11 11 8 12 12 6 24 24 6 9 9 8 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 16 16 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 20 42 42 21 22 22 43 44 45 44 45 45 23 46 46 3 22 22 117.0216 111.9702 121.1316 120.7502 118.1182 119.4489 121.9839 118.5672 120.0055 119.3022 120.6922 119.4244 121.8077 118.753 120.7495 119.2541 119.9964 119.9932 116.9323 123.0744 124.8314 115.709 119.4394 111.8732 110.4728 110.9254 107.2808 106.575 109.5669 112.0468 110.2881 110.3079 107.5081 107.4447 109.1359 124.7568 120.8242 114.4134 121.1384 112.8759 125.9509 127.2195 118.6337 114.1414 110.2728 110.415 113.726 108.2436 106.6855 107.2749 111.6765 111.6765 107.0497 112.507 106.7666 106.7578 122.5643 117.4592 119.9747 126.8229 117.88 115.297 117.2616 117.8948 124.8338 113.8022 110.4612 110.6516 107.4296 105.538 108.7164 125.828 119.8373 114.3257 124.5299 108.3462 127.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 8 47 47 7 7 10 10 5 5 10 10 5 5 7 7 4 4 11 11 4 4 4 9 9 9 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 4 4 26 26 10 10 33 33 13 13 16 16 13 13 13 15 15 15 14 14 34 34 15 15 41 41 18 18 42 42 19 19 19 22 22 22 19 19 21 21 20 20 46 46 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 8 8 17 17 17 23 23 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 6 9 38 39 40 3 22 9 11 9 11 6 24 6 24 13 26 13 26 8 25 8 25 27 28 29 27 28 29 4 24 4 24 1 9 1 9 30 31 32 30 31 32 5 25 5 25 14 33 14 33 15 16 15 16 18 34 18 34 35 36 37 35 36 37 19 41 19 41 20 42 20 42 21 22 21 22 43 44 45 43 44 45 23 46 23 46 2 3 2 3 -179.9999 0.0523 63.4255 -63.5346 179.9507 -0.5094 -179.4443 -0.0138 -179.9896 179.9595 -0.0163 0.0134 -178.5651 -179.9606 1.4609 -149.1644 32.4907 30.8097 -147.5352 0.0148 179.8922 179.9914 -0.1311 172.0093 -68.5475 53.1534 -7.9667 111.4765 -126.8226 -0.0139 178.6081 179.9226 -1.4553 -179.9324 0.0151 0.1319 -179.9206 -0.4585 119.2609 -120.1112 179.4776 -60.803 59.8249 179.9328 0.0631 -0.0155 -179.8851 -179.5546 1.3534 -1.267 179.6411 -39.9937 142.0296 139.1499 -38.8267 -178.7631 0.3357 -1.066 178.0327 -56.028 63.5478 -175.8086 126.1113 -114.3128 6.3307 179.9996 0.4875 0.8664 -178.6457 -179.7318 0.1722 -0.2316 179.6724 -1.0828 -179.9996 179.0111 0.0942 -172.0811 66.988 -53.4521 6.7526 -114.1783 125.3816 -179.9949 1.1652 1.1781 -177.6617 -152.3002 28.8002 26.5954 -152.3042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 88126 LenC2= 12905 LenP2D= 39556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.02D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00676 0.00682 0.00757 0.00856 0.00903 0.01199 0.01212 0.01344 0.01420 0.01430 0.01528 0.01590 0.01679 0.01896 0.01946 0.01998 0.02024 0.02087 0.02117 0.02136 0.02155 0.02156 0.02161 0.02175 0.02186 0.02198 0.02246 0.02280 0.02634 0.02766 0.02824 0.02842 0.05913 0.06836 0.07029 0.07140 0.07215 0.07232 0.07287 0.07314 0.07355 0.10026 0.10710 0.14860 0.15538 0.15981 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16029 0.16072 0.16097 0.16228 0.16363 0.21479 0.21809 0.21933 0.22026 0.22849 0.23086 0.23218 0.23359 0.24141 0.24395 0.24985 0.25000 0.25000 0.25001 0.25016 0.25084 0.25184 0.28029 0.31579 0.31949 0.32027 0.32613 0.33010 0.33471 0.34054 0.34091 0.34114 0.34148 0.34159 0.34194 0.34200 0.34208 0.34225 0.34232 0.34238 0.34260 0.34297 0.34608 0.34710 0.34782 0.34869 0.34935 0.35112 0.35168 0.35273 0.35642 0.35773 0.36034 0.36106 0.37124 0.38617 0.41074 0.42660 0.42894 0.43957 0.46268 0.46759 0.47999 0.48866 0.51307 0.51861 0.54892 0.55376 0.56409 0.57784 0.59916 0.90457 RFO step: Lambda=-5.82760981D-07. 1 2 3 0.00158432 0.00000151 0.00000000 0.00000209 0.00000202 0.00000202 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.64968 2.76949 2.68234 1.88042 2.38858 2.71240 2.70415 2.76599 2.67250 2.87507 2.65063 2.69999 2.86135 2.07047 2.67216 2.06861 2.60915 2.07294 2.08416 2.09052 2.09086 2.08494 2.08891 2.08910 2.76641 2.07784 2.63364 2.87600 2.71774 2.07825 2.09245 2.09238 2.07889 2.09212 2.09209 2.07825 2.62245 2.07284 2.74997 2.07993 2.86929 2.62723 2.07660 2.09094 2.09085 2.76282 2.07131 2.05955 1.88151 2.05875 2.09705 2.12738 2.08075 2.13047 2.07196 2.04760 2.13776 2.09783 2.15493 2.07880 2.04944 2.00650 2.16836 2.10832 2.11601 2.06855 2.09863 2.21963 2.01398 2.04953 1.93309 1.95292 1.95286 1.87493 1.87394 1.87210 1.93730 1.93993 1.93994 1.89492 1.89452 1.85450 2.22249 2.06353 1.99701 2.14332 1.99874 2.14111 2.22053 2.05470 2.00795 1.92925 1.92497 1.98125 1.86416 1.88098 1.87864 1.94172 1.94127 1.83473 1.91355 1.91541 1.91575 2.15107 2.06738 2.06473 2.19150 2.06017 2.03151 2.08234 2.05183 2.14901 1.93996 1.92721 1.92710 1.89776 1.89882 1.87132 2.21700 2.07501 1.99118 2.09216 1.91805 2.27298 3.13983 -0.00397 1.07270 -1.06605 -3.13835 0.00038 3.14140 0.00380 -3.14025 -3.13938 -0.00025 -0.00433 3.13104 3.13888 -0.00893 3.09241 -0.03834 -0.05084 3.10159 -0.00017 3.14097 -3.13938 0.00175 3.14149 -1.05023 1.05130 -0.00256 2.08892 -2.09274 0.00102 -3.13445 3.14020 0.00473 -3.14090 0.00281 0.00305 -3.13642 0.00454 2.11550 -2.10592 -3.13953 -1.02857 1.03319 3.14065 -0.00048 -0.00327 3.13879 3.13262 -0.02887 -0.02000 3.10170 -0.12002 3.02658 3.04082 -0.09577 3.12005 -0.02668 -0.02695 3.10951 -1.06918 0.98837 3.09811 2.07741 -2.14823 -0.03849 3.13856 -0.00655 0.00198 3.14006 3.13580 -0.00387 -0.00229 3.14123 -0.00305 3.13963 3.13665 -0.00386 -3.13260 1.04285 -1.02361 0.00783 -2.09990 2.11683 3.13909 -0.00159 -0.00137 3.14113 -3.13956 0.00139 0.00117 -3.14108 0.00016 0.00006 -0.00005 -0.00002 0.00029 -0.00009 0.00000 0.00009 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00010 -0.00002 0.00006 -0.00006 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00005 -0.00007 0.00000 -0.00010 -0.00008 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00007 -0.00002 0.00002 0.00008 -0.00004 0.00002 -0.00003 -0.00011 -0.00001 -0.00007 -0.00008 0.00000 -0.00009 0.00010 0.00002 -0.00006 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00002 0.00001 0.00001 0.00008 -0.00007 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00004 -0.00006 0.00010 -0.00001 -0.00009 -0.00008 0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00002 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0.00132 0.00164 0.00172 0.00153 0.00001 0.00008 0.00004 0.00011 0.00002 -0.00008 -0.00001 -0.00011 -0.00071 -0.00068 -0.00086 -0.00068 -0.00064 -0.00083 -0.00010 -0.00003 0.00001 0.00007 0.00013 0.00012 0.00002 0.00000 0.00085 0.00127 0.00087 0.00128 0.00075 0.00040 0.00031 -0.00005 -0.00161 -0.00166 -0.00154 -0.00120 -0.00125 -0.00113 -0.00035 -0.00026 0.00000 0.00009 0.00022 0.00002 0.00014 -0.00006 0.00005 -0.00010 0.00024 0.00009 -0.00025 -0.00017 -0.00001 -0.00009 -0.00001 0.00014 0.00066 0.00023 0.00051 0.00008 -0.00141 -0.00051 -0.00100 -0.00010 0.00045 0.00023 0.00002 -0.00003 0.00046 -0.00013 0.00002 0.00015 -0.00014 -0.00013 -0.00012 -0.00005 -0.00021 -0.00008 -0.00024 -0.00005 0.00013 -0.00015 -0.00007 -0.00004 -0.00002 -0.00009 -0.00001 -0.00004 0.00004 -0.00015 0.00006 -0.00029 -0.00025 -0.00013 -0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00008 0.00001 -0.00001 -0.00025 -0.00007 0.00006 0.00018 -0.00009 0.00009 -0.00014 -0.00045 -0.00002 -0.00027 -0.00064 -0.00001 -0.00029 0.00031 0.00005 -0.00024 0.00019 -0.00016 0.00009 0.00007 0.00002 -0.00015 0.00013 -0.00008 -0.00013 0.00022 -0.00011 0.00014 -0.00002 0.00019 -0.00025 0.00006 0.00010 -0.00001 -0.00021 0.00000 0.00015 -0.00001 0.00007 -0.00012 -0.00003 0.00007 0.00011 -0.00009 0.00037 -0.00023 -0.00014 0.00026 0.00003 -0.00029 -0.00039 0.00013 0.00025 -0.00009 0.00010 -0.00004 -0.00006 0.00003 0.00005 -0.00003 -0.00005 -0.00007 -0.00002 0.00010 0.00009 0.00018 -0.00009 -0.00009 -0.00018 0.00003 0.00014 0.00014 -0.00014 0.00000 -0.00003 0.00001 -0.00005 -0.00003 0.00026 -0.00016 0.00027 -0.00030 0.00003 -0.00035 0.00022 0.00013 0.00018 0.00030 -0.00027 -0.00017 -0.00021 0.00017 0.00016 -0.00019 0.00003 -0.00031 -0.00008 0.00013 0.00012 0.00024 0.00023 -0.00036 -0.00027 -0.00048 -0.00039 0.00012 0.00007 -0.00009 -0.00014 0.00150 0.00155 0.00138 0.00172 0.00178 0.00161 0.00001 0.00003 0.00008 0.00009 0.00002 -0.00009 -0.00004 -0.00015 -0.00072 -0.00067 -0.00088 -0.00066 -0.00061 -0.00082 -0.00010 -0.00005 0.00002 0.00007 0.00007 0.00002 -0.00003 -0.00008 0.00113 0.00153 0.00119 0.00159 0.00066 0.00029 0.00023 -0.00014 -0.00165 -0.00172 -0.00160 -0.00125 -0.00132 -0.00120 -0.00044 -0.00040 -0.00008 -0.00004 0.00017 -0.00002 0.00013 -0.00006 0.00001 -0.00027 0.00019 -0.00009 -0.00040 -0.00035 -0.00013 -0.00011 -0.00005 0.00017 0.00073 0.00022 0.00044 -0.00006 -0.00171 -0.00171 -0.00122 -0.00123 2.65012 2.76972 2.68235 1.88039 2.38904 2.71227 2.70417 2.76614 2.67236 2.87493 2.65051 2.69994 2.86114 2.07039 2.67192 2.06855 2.60928 2.07279 2.08409 2.09048 2.09084 2.08485 2.08891 2.08906 2.76645 2.07769 2.63370 2.87571 2.71749 2.07812 2.09244 2.09234 2.07886 2.09207 2.09205 2.07817 2.62247 2.07283 2.74973 2.07987 2.86935 2.62742 2.07650 2.09103 2.09070 2.76237 2.07128 2.05928 1.88087 2.05873 2.09676 2.12769 2.08080 2.13023 2.07215 2.04744 2.13785 2.09790 2.15495 2.07865 2.04957 2.00642 2.16822 2.10854 2.11590 2.06868 2.09860 2.21982 2.01372 2.04959 1.93319 1.95291 1.95265 1.87492 1.87409 1.87208 1.93737 1.93981 1.93992 1.89499 1.89463 1.85441 2.22286 2.06330 1.99687 2.14358 1.99878 2.14082 2.22014 2.05483 2.00820 1.92916 1.92507 1.98121 1.86409 1.88101 1.87869 1.94169 1.94122 1.83466 1.91352 1.91551 1.91584 2.15125 2.06729 2.06464 2.19133 2.06021 2.03165 2.08248 2.05169 2.14901 1.93993 1.92722 1.92704 1.89772 1.89908 1.87117 2.21727 2.07471 1.99121 2.09181 1.91827 2.27311 3.14002 -0.00366 1.07244 -1.06623 -3.13856 0.00055 3.14157 0.00361 -3.14022 -3.13969 -0.00033 -0.00420 3.13115 3.13913 -0.00870 3.09205 -0.03861 -0.05132 3.10121 -0.00005 3.14104 -3.13948 0.00161 -3.14020 -1.04867 1.05268 -0.00083 2.09070 -2.09114 0.00104 -3.13442 3.14028 0.00482 -3.14088 0.00272 0.00301 -3.13657 0.00382 2.11483 -2.10680 -3.14019 -1.02918 1.03237 3.14055 -0.00053 -0.00324 3.13886 3.13269 -0.02885 -0.02003 3.10161 -0.11889 3.02811 3.04201 -0.09418 3.12071 -0.02639 -0.02672 3.10936 -1.07082 0.98665 3.09651 2.07616 -2.14954 -0.03969 3.13812 -0.00695 0.00191 3.14003 3.13596 -0.00389 -0.00216 3.14117 -0.00304 3.13936 3.13684 -0.00394 -3.13300 1.04250 -1.02374 0.00773 -2.09995 2.11700 3.13982 -0.00137 -0.00092 3.14107 -3.14126 -0.00033 -0.00005 3.14088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000040 0.005271 0.001584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.525798e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 8 17 23 47 23 5 7 10 9 11 7 8 12 24 9 25 13 26 27 28 29 30 31 32 14 33 15 16 18 34 35 36 37 38 39 40 19 41 20 42 21 22 43 44 45 23 46 1.4021 1.4656 1.4194 0.9951 1.264 1.4353 1.431 1.4637 1.4142 1.5214 1.4027 1.4288 1.5142 1.0956 1.414 1.0947 1.3807 1.097 1.1029 1.1063 1.1064 1.1033 1.1054 1.1055 1.4639 1.0995 1.3937 1.5219 1.4382 1.0998 1.1073 1.1072 1.1001 1.1071 1.1071 1.0998 1.3877 1.0969 1.4552 1.1007 1.5184 1.3903 1.0989 1.1065 1.1064 1.462 1.0961 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 8 23 5 5 7 4 4 9 7 7 8 4 4 6 1 1 6 5 5 8 4 4 13 5 5 5 27 27 28 6 6 6 30 30 31 10 10 14 13 13 15 14 14 18 14 14 14 35 35 36 1 1 1 38 38 39 15 15 19 18 18 20 19 19 21 20 20 20 43 43 44 20 20 23 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 17 47 7 10 10 9 11 11 8 12 12 6 24 24 6 9 9 8 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 16 16 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 20 42 42 21 22 22 43 44 45 44 45 45 23 46 46 3 22 22 118.0036 107.8029 117.9575 120.1524 121.89 119.218 122.0671 118.7148 117.3186 122.4847 120.1965 123.4685 119.1065 117.4242 114.964 124.2378 120.7981 121.2387 118.519 120.2424 127.1757 115.3924 117.4292 110.7579 111.8941 111.8908 107.4254 107.3689 107.2632 110.9992 111.1498 111.1507 108.5712 108.5481 106.2551 127.3395 118.2315 114.4203 122.8032 114.5195 122.6766 127.2271 117.7255 115.0468 110.5376 110.2924 113.5171 106.8083 107.7724 107.6382 111.2526 111.2268 105.1223 109.6381 109.745 109.7646 123.2473 118.4524 118.3 125.5638 118.0392 116.3968 119.3095 117.5613 123.1291 111.1514 110.4209 110.4146 108.7334 108.7942 107.2189 127.0245 118.8892 114.0863 119.8718 109.896 130.2322 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 17 8 8 8 47 47 7 7 10 10 5 5 10 10 5 5 7 7 4 4 11 11 4 4 4 9 9 9 8 8 12 12 7 7 12 12 7 7 7 8 8 8 1 1 6 6 4 4 26 26 10 10 33 33 13 13 16 16 13 13 13 15 15 15 14 14 34 34 15 15 41 41 18 18 42 42 19 19 19 22 22 22 19 19 21 21 20 20 46 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 8 8 17 17 17 23 23 5 5 5 5 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 6 9 38 39 40 3 22 9 11 9 11 6 24 6 24 13 26 13 26 8 25 8 25 27 28 29 27 28 29 4 24 4 24 1 9 1 9 30 31 32 30 31 32 5 25 5 25 14 33 14 33 15 16 15 16 18 34 18 34 35 36 37 35 36 37 19 41 19 41 20 42 20 42 21 22 21 22 43 44 45 43 44 45 23 46 23 46 2 3 2 179.8991 -0.2272 61.4614 -61.0804 -179.8145 0.022 179.9891 0.218 -179.9231 -179.8734 -0.0144 -0.2482 179.3953 179.8448 -0.5117 177.1823 -2.1968 -2.9127 177.7082 -0.0096 179.9642 -179.8733 0.1005 -180.0061 -60.1735 60.235 -0.1465 119.6861 -119.9053 0.0586 -179.5905 179.9201 0.271 -179.9603 0.1613 0.1748 -179.7036 0.2603 121.2094 -120.6601 -179.882 -58.9329 59.1976 179.9461 -0.0273 -0.1872 179.8394 179.4859 -1.6539 -1.146 177.7141 -6.8765 173.4101 174.2264 -5.487 178.7659 -1.5285 -1.5439 178.1617 -61.2593 56.6295 177.5085 119.027 -123.0843 -2.2053 179.826 -0.3753 0.1136 179.9124 179.6678 -0.2219 -0.1312 179.9791 -0.1748 179.8877 179.7166 -0.221 -179.485 59.7508 -58.6484 0.4489 -120.3153 121.2854 179.8567 -0.0913 -0.0783 179.9737 -179.8833 0.0794 0.0668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:16,21,11,12,17,18,15,19,13,10,22,7,9,14,20,5,6,4,8,23,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s5s8;s4;s5;s6;s10;s13;s14;s14;s1;s15;s18;s19;s20;s20;s2s3s22;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.758103 0.000000 15.181789 2.277937 0.000000 4.136270 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6.582262 4.960298 4.779149 7.723771 9.090928 9.519803 10.197034 1.107101 10.913278 11.461676 12.900543 13.874169 13.429150 14.862660 6.104435 2.362189 6.848973 4.492730 5.815086 5.535652 5.838755 4.873850 4.538792 7.757628 8.848537 10.275646 10.138048 11.190994 0.000000 2.132688 15.260382 15.917404 5.197682 4.220098 4.106810 5.102879 2.781406 2.875398 6.575292 4.955982 4.778784 7.703469 9.073972 9.542851 10.139932 1.107085 10.932832 11.514876 12.947984 13.884397 13.507199 14.938711 6.102285 2.362458 6.852074 4.490436 5.525913 5.814864 5.836922 4.535295 4.880223 7.719562 8.912636 10.041812 10.215097 11.146703 1.809735 0.000000 2.048966 16.602941 17.190584 6.131342 5.370418 4.435381 5.697741 3.331726 3.959759 7.584238 6.313928 4.612749 8.591914 10.024802 10.624743 10.975932 1.099761 12.048690 12.717497 14.168586 15.045755 14.788863 16.236824 6.574881 3.658192 8.011306 5.927622 7.021822 7.026997 5.712921 4.334799 4.344133 8.438982 10.063690 10.900378 10.880456 12.025084 1.804939 1.805144 0.000000 10.813525 6.466259 5.566074 6.589238 7.534815 8.719505 7.317642 9.424688 8.901415 5.137672 7.357599 9.652871 4.263400 2.807664 2.185104 2.772095 11.723013 1.096901 2.138305 2.762756 2.643154 4.130947 5.272365 6.919994 9.670901 4.929321 8.392939 6.909187 6.913223 9.198976 10.352245 10.351593 4.896755 3.119577 3.469040 3.549355 2.025470 11.671886 11.660940 12.719794 0.000000 10.554791 4.682283 5.004822 6.458852 6.845910 8.922223 7.638825 9.174620 8.245868 5.120724 6.073239 10.185268 5.053274 4.097062 2.703527 5.071662 11.118921 2.138521 1.100653 2.180206 3.544012 2.599561 4.059276 7.680283 8.717818 4.315530 6.889541 5.607573 5.422119 10.055180 10.886282 10.788779 6.077652 2.416110 5.773223 5.805849 4.814237 10.860538 10.947977 12.198892 3.103931 0.000000 14.288557 4.069176 2.192917 10.042341 10.764765 12.322148 10.931602 12.886798 12.175233 8.581934 10.231925 13.337233 7.912285 6.491655 5.531192 6.429049 15.056848 4.093565 3.487666 2.171884 1.098888 2.678344 2.653175 10.616832 12.794826 8.099702 11.129000 9.685859 9.653824 12.919998 14.035585 14.010066 8.619431 6.058131 7.008757 7.103721 5.483652 14.904038 14.916292 16.101224 3.731980 4.346777 0.000000 13.063873 5.214879 3.747443 8.838269 9.694762 11.003256 9.607409 11.672638 11.080675 7.386323 9.350072 11.933912 6.582866 5.146713 4.354740 4.967699 13.925971 2.986484 2.864850 2.168428 1.106476 3.278378 3.858113 9.208227 11.787215 7.052013 10.321059 8.928884 8.746005 11.459115 12.689831 12.559347 7.202955 5.044753 5.689076 5.500172 4.010791 13.777397 13.887257 14.939430 2.432089 3.885476 1.792442 0.000000 13.009933 5.223479 3.758459 8.777192 9.592570 10.983986 9.590831 11.615216 10.986116 7.321727 9.198320 11.950473 6.557757 5.130641 4.338353 4.968117 13.842016 2.973932 2.857129 2.168312 1.106428 3.283622 3.867217 9.230251 11.668921 6.949057 10.153447 8.588654 8.761526 11.504392 12.582930 12.697243 7.205067 5.028698 5.398124 5.774504 4.045871 13.793568 13.673879 14.864697 2.420129 3.877756 1.793084 1.781369 0.000000 12.690994 2.415611 3.360553 8.689862 8.940597 11.168370 9.910896 11.332888 10.310941 7.392372 7.980567 12.459982 7.342570 6.308669 4.930677 7.089116 13.143605 4.001768 2.614105 2.146318 3.541028 1.096089 2.155673 9.975584 10.663260 6.527760 8.643105 7.481602 7.284536 12.348315 13.155696 13.041484 8.351182 4.708632 7.776873 7.822631 6.605411 12.815865 12.922871 14.236154 4.630828 2.296624 3.768250 4.183226 4.187198 0.000000 16.084529 0.995077 2.357899 12.082332 12.327423 14.557827 13.282925 14.730187 13.688385 10.762567 11.311851 15.828193 10.606231 9.439355 8.120587 9.948196 16.501741 6.948747 5.645395 4.479187 5.035275 3.213462 1.966889 13.291882 13.995120 9.919594 11.899510 10.778156 10.612550 15.670041 16.523743 16.412959 11.561447 8.054544 10.598476 10.664195 9.237754 16.146885 16.249892 17.597490 7.225616 5.644105 4.425871 5.752664 5.762508 3.399874 0.000000 0.6289087 0.0597192 0.0547036 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= 256 256 256 256 256 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 17391 NPrTT= 88126 LenC2= 12708 LenP2D= 38920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.40D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.32505123313 -1000.50093523486 -0.175884001736 -1000.67021779932 -0.169282564455 -999.057729371911 1.612488427407 -1000.61414619369 -1.556416821781 -1000.80445545663 -0.190309262933 -1000.81591525731 -0.011459800689 -1000.81812233827 -0.002207080951 -1000.81859344514 -0.000471106873 -1000.81865182657 -0.000058381434 -1000.81872112172 -0.000069295144 -1000.81871894359 0.000002178131 -1000.81872172488 -0.000002781289 -1000.81872172998 -0.000000005105 -1000.81872176728 -0.000000037297 -1000.81872177543 -0.000000008149 -1000.81872177548 -0.000000000051 -1000.81872177551 -0.000000000029 -1000.81872177552 -0.000000000016 -1000.81872178 19 9.973826413827e+02 -5.689603733194e+03 2.012632573418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 2818572288 MDV= 2066315530 LenX= 2066315530 LenY= 2066237805 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50588276e+00 5.41601298e-01 -2.60839609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030097375 -0.022316393 0.002844932 -0.005181763 0.036818589 -0.011958979 -0.046570689 -0.038897383 0.011939442 -0.040275088 -0.016721912 -0.002946171 0.006891072 0.020937491 -0.001459749 0.005864055 -0.026861274 0.001440552 0.019883977 -0.000471199 0.002825316 -0.014978109 0.019744253 -0.001145458 -0.012161563 0.005568999 -0.001328513 0.015099477 0.018557064 -0.004454206 -0.003852921 0.005475007 0.002342332 0.005753792 -0.004133109 0.000098302 -0.012036588 -0.009996412 0.005079924 0.018468233 -0.019369101 -0.000512211 -0.027551372 0.016365168 -0.001529060 -0.008159053 -0.000546615 -0.001099338 0.019231748 0.009566617 0.001727998 0.024610556 -0.019150874 -0.002383412 -0.025155582 0.022470240 0.002152076 0.021401589 -0.024560424 -0.001035966 -0.005547523 -0.000724303 -0.004506669 -0.017838222 0.020144322 0.002151159 0.058863631 0.004061763 -0.000247494 -0.002333444 -0.003530577 -0.000853040 0.003607132 0.003558429 0.000733607 -0.007223224 0.004386572 -0.002557899 0.003544441 0.003896158 -0.000078715 -0.007041436 0.001772731 -0.005334414 -0.007687294 -0.000090824 0.001238165 -0.003929149 -0.003830495 -0.000458699 0.008436455 -0.000565581 -0.002022583 0.007733085 -0.000299167 0.003481912 0.007926785 -0.005480997 0.002141643 0.004117398 0.005450620 0.002091840 0.004964895 -0.002812640 -0.003432836 0.003764403 -0.004768495 0.004956585 -0.007215891 -0.000943121 -0.000013091 -0.006585545 0.005839741 0.003087687 -0.005814866 0.005926052 -0.004212773 0.005321046 -0.004016336 0.000509883 -0.003997186 -0.008644781 -0.001680059 0.002386475 0.006880004 0.001213572 -0.006320302 0.004035198 0.003268494 0.001853372 -0.004788756 0.004195627 0.006948743 -0.003560650 -0.003113876 0.002745159 0.004418768 -0.001402364 -0.012058086 0.001207634 0.000246527 0.058863631 0.012856389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.85266480992 -1000.85271853885 -0.000053728932 -1000.85271583191 0.000002706945 -1000.85271913611 -0.000003304205 -1000.85271913551 0.000000000606 -1000.85271919091 -0.000000055403 -1000.85271919324 -0.000000002331 -1000.85271919345 -0.000000000214 -1000.85271919353 -0.000000000076 -1000.85271919356 -0.000000000034 -1000.85271919 10 9.957658793864e+02 -5.628514914581e+03 1.982951976478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763115439. IVT= 254388 IEndB= 254388 NGot= 2818572288 MDV= 2066315530 LenX= 2066315530 LenY= 2066237805 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803886 -18.787350 -18.743023 -10.016643 -9.969963 -9.960194 -9.932013 -9.928082 -9.925480 -9.918923 -9.916984 -9.914752 -9.913283 -9.910359 -9.908666 -9.908099 -9.907141 -9.906795 -9.903868 -9.901035 -9.898762 -9.891323 -9.881736 -0.989353 -0.978784 -0.908275 -0.791112 -0.763644 -0.749180 -0.727910 -0.710712 -0.691953 -0.668433 -0.657064 -0.647209 -0.640283 -0.621737 -0.600226 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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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13233 0.85936 0.94495 0.90183 1.04515 1.08436 1.30015 0.25634 0.25466 0.47778 1.13239 0.85936 0.95391 0.89791 1.06715 1.09935 1.26960 0.28792 0.34638 0.52827 1.13253 0.85919 0.97366 0.85770 1.16951 1.16525 1.04194 0.33274 0.35168 0.39443 1.17432 0.81385 0.74865 0.45885 0.90495 0.90996 0.79926 -0.13597 -0.29320 0.21009 1.17441 0.81384 0.75236 0.43704 0.90732 0.90319 0.75597 -0.05538 -0.21098 0.20649 1.17436 0.81390 0.75210 0.40135 0.92198 0.88885 0.78243 -0.12195 -0.18283 0.21079 1.17436 0.81389 0.74822 0.57919 0.91679 0.93404 0.76708 0.17699 0.23279 0.25245 1.17445 0.81383 0.77269 0.36349 0.76035 0.95732 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1.17415 0.81428 0.72006 0.75446 0.96137 0.86819 0.91557 0.27112 0.17148 0.19731 1.17433 0.81407 0.74765 0.56673 0.88224 0.93944 0.80652 0.10238 0.12233 0.28205 1.17466 0.81390 0.80246 0.25791 0.92481 0.77444 0.73543 0.13348 0.06582 0.17535 0.51885 0.25338 0.51646 0.24132 0.52069 0.25053 0.51285 0.25284 0.50794 0.25393 0.50812 0.25691 0.51189 0.27310 0.50676 0.25419 0.50673 0.25418 0.51859 0.27221 0.51746 0.27296 0.50669 0.25601 0.50706 0.25974 0.51437 0.25940 0.51148 0.26509 0.51147 0.26503 0.51282 0.24013 0.51845 0.24764 0.51507 0.26353 0.50275 0.19265 0.50681 0.26664 0.50696 0.26683 0.51088 0.24858 0.47581 0.15303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.256908 -0.442228 -0.278632 0.409239 0.315748 0.359025 -0.595806 0.178826 -0.599098 -0.314184 -0.847248 -0.796929 -0.308811 0.371041 -0.333153 -0.822869 -0.535014 -0.213794 -0.332213 0.453802 -0.847990 -0.437745 0.141740 0.227771 0.242218 0.228785 0.234302 0.238131 0.234968 0.215017 0.239050 0.239097 0.209201 0.209576 0.237304 0.233204 0.226226 0.223429 0.223492 0.247050 0.233906 0.221397 0.304606 0.226551 0.226214 0.240543 0.371161 0.00000 2.79606193e+00 3.95520677e-01 -4.89871266e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1069 1.0053 -0.1245 7.1787 -155.1800 -118.7394 -144.0542 11.5874 -0.9366 -0.0266 -15.8554 20.5851 -4.7297 11.5874 -0.9366 -0.0266 458.5186 -3.2867 3.6399 43.5782 162.9695 11.2454 -4.1178 2.2326 -0.2958 -4.4672 -21953.2593 -2249.4202 -203.3651 -187.0213 -242.2898 29.4766 -14.3962 -107.1063 -9.8066 -3352.7425 -3687.9083 -426.0613 -8.5900 -26.9981 -32.8381 0 -1000.8527192 4.645E-9 6.336E-5 -11.7881154,15.3045254,-3.5164101,8.6149347,-0.6963286,-0.0197739 C01 [X(C20H24O3)] 2.7960619 0.3955207 -0.0489871 @ 0.000165086 -0.000045396 -0.000001718 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AuxInfo=1/0/N:16,21,11,12,17,18,15,19,13,10,22,7,9,14,20,5,6,4,8,23,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s5s8;s4;s5;s6;s10;s13;s14;s14;s1;s15;s18;s19;s20;s20;s2s3s22;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000148950 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:16,21,11,12,17,18,15,19,13,10,22,7,9,14,20,5,6,4,8,23,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s5s8;s4;s5;s6;s10;s13;s14;s14;s1;s15;s18;s19;s20;s20;s2s3s22;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14321.inp" -scrdir="/scratch/" chk=000148950-Freq.chk nprocshared=8 mem=21GB #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 000148950 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000063 0.054667 0.009344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.799428e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1648.9442986796 278 648 278 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 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1.521421 4.399791 3.874303 3.841159 2.526314 2.978392 0.000000 2.782379 14.864795 14.859640 3.890468 4.393098 1.514163 2.557626 2.551532 3.854950 5.086498 5.913447 0.000000 6.621446 9.680967 9.462119 2.547764 3.819998 4.459095 3.056698 5.262168 5.002209 1.380705 4.350270 5.432331 0.000000 8.072075 8.553079 8.133394 3.920644 5.059178 5.922028 4.519461 6.701539 6.337569 2.549771 5.278670 6.852866 1.463923 0.000000 8.769501 7.212721 6.965886 4.522446 5.376881 6.804915 5.426606 7.369845 6.758424 3.060307 5.196821 7.897189 2.509175 1.393662 0.000000 8.961549 9.141470 8.336311 5.045341 6.322882 6.666409 5.304700 7.652912 7.500825 3.839866 6.710859 7.332179 2.511678 1.521916 2.559062 0.000000 1.465552 15.507376 16.113547 5.151434 4.302739 3.736032 4.875744 2.458362 2.888554 6.586565 5.214248 4.245805 7.656782 9.067677 9.606355 10.086896 0.000000 10.205340 6.098016 5.603319 5.957691 6.763838 8.234763 6.850017 8.804913 8.159382 4.495454 6.443468 9.294294 3.871298 2.536877 1.438167 3.088559 11.021757 0.000000 10.975567 4.759457 4.551969 6.772299 7.356869 9.169180 7.823598 9.577613 8.769535 5.349153 6.762058 10.334013 4.991898 3.795884 2.486477 4.475897 11.656199 1.387741 0.000000 12.430046 3.703681 3.118947 8.221659 8.804509 10.605089 9.248598 11.031657 10.217434 6.790731 8.161870 11.741953 6.354580 5.063616 3.851178 5.469385 13.104589 2.528357 1.455223 0.000000 13.215664 4.487443 3.038974 8.967646 9.726965 11.230243 9.837859 11.814665 11.133414 7.505277 9.256699 12.238669 6.814517 5.392847 4.449814 5.369456 14.008890 3.011955 2.566392 1.518361 0.000000 13.153204 2.358974 2.474333 9.034341 9.438908 11.481929 10.169075 11.771195 10.836731 7.660503 8.605300 12.701398 7.412861 6.225959 4.915614 6.783074 13.705166 3.744164 2.433670 1.390273 2.558446 0.000000 14.612987 1.419431 1.263983 10.494760 10.892204 12.939347 11.620324 13.232018 12.287103 9.115496 10.026119 14.147345 8.826428 7.590020 6.319270 8.013353 15.150633 5.066762 3.834760 2.553090 3.102219 1.462023 0.000000 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6.466258 5.566074 6.589239 7.534815 8.719506 7.317643 9.424689 8.901416 5.137673 7.357600 9.652871 4.263401 2.807664 2.185104 2.772095 11.723013 1.096902 2.138305 2.762756 2.643154 4.130947 5.272365 6.919994 9.670902 4.929321 8.392939 6.909188 6.913224 9.198977 10.352245 10.351593 4.896755 3.119577 3.469041 3.549355 2.025470 11.671886 11.660940 12.719795 0.000000 10.554791 4.682283 5.004822 6.458853 6.845910 8.922224 7.638825 9.174620 8.245868 5.120725 6.073240 10.185268 5.053274 4.097062 2.703527 5.071663 11.118921 2.138521 1.100653 2.180205 3.544011 2.599560 4.059275 7.680283 8.717818 4.315531 6.889541 5.607574 5.422119 10.055181 10.886282 10.788779 6.077652 2.416110 5.773224 5.805850 4.814237 10.860538 10.947977 12.198893 3.103931 0.000000 14.288557 4.069176 2.192917 10.042342 10.764765 12.322149 10.931602 12.886799 12.175234 8.581935 10.231926 13.337234 7.912286 6.491655 5.531192 6.429049 15.056848 4.093565 3.487666 2.171884 1.098888 2.678344 2.653175 10.616832 12.794827 8.099702 11.129000 9.685860 9.653824 12.919998 14.035585 14.010066 8.619431 6.058132 7.008757 7.103722 5.483653 14.904039 14.916292 16.101224 3.731980 4.346777 0.000000 13.063873 5.214879 3.747443 8.838270 9.694763 11.003257 9.607409 11.672639 11.080676 7.386324 9.350073 11.933913 6.582867 5.146713 4.354740 4.967699 13.925971 2.986485 2.864851 2.168429 1.106476 3.278378 3.858113 9.208227 11.787216 7.052014 10.321059 8.928885 8.746006 11.459116 12.689831 12.559348 7.202955 5.044754 5.689076 5.500172 4.010791 13.777397 13.887258 14.939431 2.432089 3.885476 1.792442 0.000000 13.009932 5.223479 3.758460 8.777192 9.592570 10.983986 9.590831 11.615216 10.986116 7.321727 9.198320 11.950473 6.557757 5.130640 4.338353 4.968116 13.842016 2.973932 2.857129 2.168312 1.106428 3.283622 3.867218 9.230250 11.668921 6.949056 10.153447 8.588654 8.761526 11.504392 12.582929 12.697242 7.205067 5.028698 5.398124 5.774504 4.045870 13.793568 13.673879 14.864697 2.420128 3.877756 1.793084 1.781369 0.000000 12.690994 2.415610 3.360553 8.689863 8.940597 11.168370 9.910896 11.332889 10.310941 7.392372 7.980567 12.459983 7.342571 6.308669 4.930677 7.089116 13.143605 4.001768 2.614105 2.146318 3.541027 1.096089 2.155672 9.975584 10.663261 6.527760 8.643105 7.481603 7.284536 12.348315 13.155695 13.041484 8.351182 4.708631 7.776873 7.822631 6.605411 12.815865 12.922871 14.236154 4.630828 2.296624 3.768250 4.183226 4.187198 0.000000 16.084529 0.995078 2.357899 12.082333 12.327423 14.557828 13.282925 14.730188 13.688385 10.762568 11.311852 15.828193 10.606232 9.439355 8.120587 9.948197 16.501741 6.948747 5.645395 4.479188 5.035275 3.213462 1.966889 13.291882 13.995120 9.919594 11.899510 10.778156 10.612551 15.670041 16.523743 16.412959 11.561448 8.054544 10.598477 10.664196 9.237755 16.146885 16.249893 17.597491 7.225616 5.644105 4.425871 5.752664 5.762509 3.399874 0.000000 C20H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:16,21,11,12,17,18,15,19,13,10,22,7,9,14,20,5,6,4,8,23,2,3,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:47OOO1C3C3C3C3C3C3C3CCC3C3C3CCC3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s1s6;s5s8;s4;s5;s6;s10;s13;s14;s14;s1;s15;s18;s19;s20;s20;s2s3s22;s7;s9;s10;s11;s11;s11;s12;s12;s12;s13;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s21;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6289086 0.0597192 0.0547036 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= 17391 NPrTT= 88126 LenC2= 12708 LenP2D= 38920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.40D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 256 256 256 256 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.39407574576 -1000.55315843721 -0.159082691451 -1000.66486386182 -0.111705424609 -997.828951176228 2.835912685590 -1000.43968710391 -2.610735927678 -1000.78065053170 -0.340963427791 -1000.82935327829 -0.048702746598 -1000.84924743845 -0.019894160155 -1000.85185318661 -0.002605748161 -1000.85262153508 -0.000768348465 -1000.85265169006 -0.000030154982 -1000.85266379326 -0.000012103204 -1000.85270802754 -0.000044234281 -1000.85270791470 0.000000112841 -1000.85270827544 -0.000000360739 -1000.85270834646 -0.000000071024 -1000.85270837080 -0.000000024338 -1000.85270837250 -0.000000001699 -1000.85270837261 -0.000000000113 -1000.85270837262 -0.000000000007 -1000.85270837262 0.000000000000 -1000.85270837 21 9.957659599534e+02 -5.628515022839e+03 1.982952055834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115903. IVT= 254852 IEndB= 254852 NGot= 2818572288 MDV= 2066315066 LenX= 2066315066 LenY= 2066237341 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= 38781 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874985. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.85D+03 8.08D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.38D+03 7.37D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 6.42D+00 1.68D-01. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 2.10D-03 4.91D-03. 84 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 2.39D-07 4.49D-05. 10 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 2.46D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.83D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 660 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 830.363 31.418 265.773 2.111 1.177 115.465 1908.786 166.110 565.929 15.260 6.790 182.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3226.600S 2017-07-22T14:38:14.000+02:00 -18.80389 -18.78735 -18.74302 -10.01664 -9.96996 -9.96019 -9.93201 -9.92808 -9.92548 -9.91892 -9.91698 -9.91475 -9.91328 -9.91036 -9.90866 -9.90810 -9.90714 -9.90679 -9.90386 -9.90104 -9.89876 -9.89132 -9.88174 -0.98935 -0.97878 -0.90827 -0.79111 -0.76364 -0.74918 -0.72791 -0.71071 -0.69195 -0.66843 -0.65706 -0.64721 -0.64028 -0.62174 -0.60023 -0.58251 -0.56607 -0.54483 -0.51815 -0.50903 -0.48317 -0.47488 -0.46650 -0.44764 -0.44015 -0.43483 -0.42321 -0.41281 -0.40655 -0.40572 -0.39145 -0.38438 -0.37979 -0.37821 -0.37798 -0.37373 -0.37066 -0.36687 -0.36140 -0.36055 -0.35516 -0.34605 -0.34007 -0.33203 -0.32510 -0.32414 -0.31939 -0.31780 -0.31099 -0.30735 -0.30418 -0.30130 -0.29244 -0.28373 -0.26390 -0.25332 -0.23823 -0.22247 -0.21166 -0.20378 -0.16844 -0.10950 -0.06640 -0.03721 -0.01940 0.01306 0.03233 0.04537 0.05437 0.05971 0.06932 0.08025 0.08230 0.09295 0.09692 0.09868 0.10380 0.10718 0.11076 0.12401 0.13118 0.14135 0.14268 0.14731 0.15001 0.15210 0.15231 0.15785 0.16099 0.16377 0.16964 0.17093 0.17846 0.17901 0.18102 0.18653 0.18955 0.19668 0.19947 0.21877 0.21934 0.22146 0.23074 0.23545 0.23685 0.24225 0.24484 0.25350 0.25389 0.25658 0.26089 0.26257 0.27554 0.27760 0.28317 0.28933 0.28998 0.29443 0.30313 0.30660 0.31315 0.31824 0.32342 0.33252 0.33310 0.33367 0.33967 0.34756 0.35651 0.35736 0.36604 0.36705 0.37285 0.37470 0.38456 0.38640 0.39229 0.39438 0.39696 0.40041 0.40723 0.41543 0.42290 0.42310 0.42819 0.43760 0.43876 0.44822 0.45187 0.45907 0.46327 0.46864 0.47298 0.48616 0.50037 0.50926 0.51285 0.53034 0.53371 0.54567 0.55043 0.55677 0.57395 0.58701 0.59962 0.60963 0.61216 0.61602 0.62885 0.66019 0.66435 0.66467 0.69480 0.71205 0.73313 0.74260 0.76703 0.78263 0.78331 0.78778 0.79361 0.82635 0.84762 0.86369 0.86695 0.88398 0.88907 0.89969 0.91966 0.93196 0.93829 0.94941 0.96881 0.98204 0.98619 0.99322 1.01364 1.03141 1.03402 1.04560 1.05182 1.06116 1.07077 1.07368 1.07756 1.08255 1.08586 1.09139 1.10348 1.11126 1.11663 1.13949 1.18023 1.19875 1.21017 1.21809 1.24435 1.25031 1.28265 1.29109 1.30874 1.32450 1.33908 1.35078 1.38149 1.38858 1.42675 1.45367 1.49539 1.58342 1.72598 1.78336 22.28900 22.38557 22.45622 22.49342 22.50518 22.52591 22.55110 22.61117 22.62158 22.62646 22.64254 22.64403 22.65210 22.68475 22.71773 22.74192 22.75933 22.77917 22.79188 22.82142 41.47211 41.54871 41.55608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.256904 -0.442230 -0.278635 0.409256 0.315734 0.359034 -0.595800 0.178765 -0.599040 -0.314198 -0.847246 -0.796930 -0.308799 0.371055 -0.333168 -0.822876 -0.535014 -0.213794 -0.332214 0.453817 -0.847998 -0.437752 0.141740 0.227760 0.242206 0.228798 0.234302 0.238131 0.234969 0.215017 0.239048 0.239096 0.209198 0.209580 0.237307 0.233204 0.226225 0.223432 0.223492 0.247048 0.233903 0.221400 0.304608 0.226552 0.226211 0.240547 0.371161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.256904 -0.071070 -0.278635 0.409256 0.315734 0.359034 -0.368040 0.178765 -0.356835 -0.085400 -0.139843 -0.103769 -0.099600 0.371055 -0.123587 -0.126141 0.158959 0.020110 -0.110814 0.453817 -0.090628 -0.197204 0.141740 0.00000 2.79865736e+00 -3.71455456e-01 8.13699741e-02 8.30362929e+02 3.14183941e+01 2.65773192e+02 2.11058535e+00 1.17726520e+00 1.15464609e+02 -4.4763 -1.2024 -0.0010 -0.0003 0.0014 3.5548 4.6293 23.9150 25.5827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8153 23.9144 25.5428 42.5285 44.3071 69.0031 79.0611 81.2363 99.6808 118.3829 122.3457 128.6734 136.0899 147.1962 156.7646 175.2383 187.7087 198.0649 201.9186 238.1128 250.8538 259.9540 270.5111 272.3374 282.7313 307.9923 328.6546 365.6238 391.3989 393.5499 425.7267 448.0496 451.7413 467.3199 514.6565 522.3516 539.8437 547.3423 572.2231 585.3635 619.7920 638.7405 663.0803 676.4351 694.0205 743.4515 745.6648 829.3734 841.6679 844.4359 857.8898 872.5770 890.5991 895.0127 899.0772 905.4379 934.8828 965.5966 969.6632 979.4139 993.2509 1008.4146 1018.8626 1024.1540 1037.9578 1040.8299 1046.7791 1050.6115 1059.6551 1092.4814 1111.8587 1158.2590 1173.4582 1191.9518 1202.3763 1209.6146 1230.2776 1263.1422 1273.7627 1288.8893 1296.4035 1304.9844 1320.4319 1329.5412 1369.7190 1383.3004 1387.8771 1395.6957 1399.9634 1402.3321 1404.0591 1407.7242 1440.2532 1457.4006 1466.7545 1467.0590 1467.4437 1470.2582 1471.1217 1472.7542 1476.2118 1488.7178 1495.1178 1504.6754 1550.8846 1565.2287 1573.7998 1603.4586 1616.1416 1624.1034 1636.9975 2962.9377 2975.3286 2975.4096 2980.4528 2983.4325 3045.1375 3052.0718 3052.7297 3055.7532 3061.8689 3083.5390 3086.1125 3089.9962 3091.1244 3091.3036 3110.5183 3122.0221 3122.2228 3126.5817 3129.6243 3135.3546 3141.0663 3148.3321 3524.9143 3.7549 5.1959 4.9067 3.8816 3.6491 1.8379 2.4326 2.9752 2.5004 4.0585 2.5970 1.3399 2.3926 1.1694 2.1184 1.6737 4.3355 2.3178 1.5339 1.7896 4.5331 3.9492 2.1822 2.1377 2.7865 2.9914 3.6640 4.9746 3.3242 4.0870 4.3490 4.0886 2.9596 4.0834 4.4082 3.1844 2.3260 4.0537 1.1602 3.5998 3.6916 4.2255 3.9608 4.9087 3.8873 2.6862 5.1299 3.9574 1.6117 3.1770 1.4737 1.7279 1.9051 2.2508 1.6335 1.8297 6.2473 1.1411 3.2861 1.1413 1.5093 2.0032 1.4235 1.7727 1.5099 1.5601 1.5308 1.5318 1.7801 4.2695 1.2619 1.4502 4.1184 1.8550 1.8940 1.6884 2.0051 1.6069 1.7363 1.5563 2.1751 1.5390 1.4854 3.1798 2.4170 1.4161 2.0180 1.2595 1.2497 1.5661 1.4883 3.1392 1.2381 1.0453 1.0569 1.1182 1.0721 1.0969 1.0915 1.1206 1.0468 1.2096 1.0482 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