Gaussian 09 GINC-KIMIK2032 CBGUSER 000213448 EM64L-G09RevD.01 17-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 206.1332999999999 0 1 AuxInfo=1/0/N:11,15,16,9,10,13,14,6,8,7,12,5,4,2,3,1/E:(2,3)(6,7)/CRV:11.3,15.1/rA:41OOO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s4;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29893.inp" -scrdir="/scratch/" chk=000213448.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213448 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 16 16 16 14 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 1 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 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 1.0078250 0 0 0 2 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 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 (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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 7 12 8 31 12 12 13 14 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 26 27 28 29 30 15 32 33 16 34 35 36 37 38 39 40 41 1.4599 1.3933 1.4343 0.9794 1.2181 1.3846 1.4895 1.4857 1.5456 1.5453 1.5556 1.5332 1.5335 1.107 1.1175 1.1034 1.1066 1.1048 1.1046 1.0998 1.0961 1.0943 1.5274 1.107 1.1123 1.0953 1.0956 1.0965 1.5265 1.1182 1.1121 1.5281 1.1168 1.1119 1.0989 1.0955 1.0962 1.1081 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 17 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 23 23 24 6 6 6 11 11 26 10 10 10 28 28 29 1 1 3 4 4 4 15 15 32 4 4 4 16 16 34 13 13 13 36 36 37 14 14 14 39 39 40 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 31 13 14 14 7 8 9 8 9 9 10 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 3 4 4 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.0096 110.0641 118.8177 121.3209 119.2215 111.2642 107.3091 111.9257 109.0173 108.0912 109.1853 114.2252 109.227 108.765 109.266 109.0886 105.9409 107.5925 103.3973 110.4934 112.6363 112.7092 109.5922 111.7838 102.5993 109.0709 111.7049 111.1442 110.21 110.8072 111.262 112.4309 106.6262 108.225 107.2333 111.4215 110.1564 110.1228 109.6628 109.4334 105.8918 111.8413 111.6469 110.8642 107.6462 107.4229 107.189 122.6147 110.1555 127.2055 110.9434 108.8529 108.9284 109.9745 110.8337 107.2102 111.3326 108.5171 108.7036 110.1381 110.8824 107.1405 111.2981 112.2914 110.8938 107.029 107.3286 107.7623 110.8725 112.1501 111.2229 107.0569 107.5462 107.7701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 12 12 12 7 7 31 31 31 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 17 17 17 18 18 18 6 6 6 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 12 12 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 19 20 3 4 5 21 22 1 3 1 3 15 32 33 15 32 33 16 34 35 16 34 35 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 114.8598 -125.7614 -8.5667 12.0118 -169.6644 -68.0 172.1706 55.3105 -177.8547 0.3726 11.3876 -170.3852 104.8993 -16.2445 -132.8357 -84.1456 154.7105 38.1193 79.5003 -41.8715 -158.0728 -91.221 147.4072 31.206 -59.7496 177.559 62.3646 -178.9276 58.3809 -56.8134 61.3043 -61.3872 -176.5816 -57.5767 -170.8789 64.4853 60.5761 -52.726 -177.3618 179.1485 65.8464 -58.7894 -176.5453 -62.2205 61.3257 62.8432 177.168 -59.2858 -55.0418 59.283 -177.1708 166.8934 48.4484 -71.8532 -70.2339 171.3211 51.0194 48.2315 -70.2136 169.4848 -177.8252 -55.8843 60.548 -55.155 66.7859 -176.7818 60.238 -177.8211 -61.3888 60.6313 -60.0613 -179.5023 -61.5949 177.7126 58.2716 -177.3426 61.9649 -57.4761 -59.75 60.2189 -179.1566 60.7311 -179.3 -58.6755 179.1004 -60.9308 59.6938 -54.8638 64.7505 -174.4808 65.5579 -174.8278 -54.0591 -176.0257 -56.4114 64.3573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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 41 41 41 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= 10731 NPrTT= 53061 LenC2= 9991 LenP2D= 32268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.28D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00308 0.00336 0.00368 0.00389 0.00404 0.00415 0.00471 0.00487 0.00577 0.00690 0.00890 0.01264 0.01879 0.02337 0.03402 0.03672 0.04119 0.04150 0.04517 0.04672 0.04701 0.04844 0.04970 0.05173 0.05323 0.05352 0.05387 0.05403 0.05497 0.05539 0.05552 0.05575 0.05624 0.05642 0.05687 0.05767 0.06583 0.07153 0.08175 0.08964 0.09440 0.09541 0.11599 0.12022 0.12106 0.12555 0.12828 0.12873 0.13636 0.14165 0.14360 0.14920 0.15504 0.15860 0.15918 0.15977 0.15997 0.16000 0.16001 0.16005 0.16018 0.16029 0.16055 0.16104 0.16640 0.21365 0.21888 0.22023 0.22101 0.22644 0.23140 0.24711 0.24818 0.25292 0.27334 0.27714 0.28259 0.28926 0.29310 0.29357 0.29686 0.29747 0.30361 0.31753 0.31893 0.32130 0.32373 0.32387 0.32456 0.32765 0.32836 0.32945 0.32972 0.33089 0.33162 0.33310 0.33359 0.33717 0.33809 0.33895 0.34081 0.34111 0.34135 0.34183 0.34211 0.34224 0.34259 0.34315 0.34799 0.36469 0.39542 0.43214 0.46564 0.51241 0.52239 0.84398 RFO step: Lambda=-1.67648622D-07. 1 2 3 0.00136782 0.00000134 0.00000000 0.00000075 0.00000011 0.00000011 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 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.82326 2.67973 2.77696 1.87476 2.38632 2.60173 2.80143 2.79892 2.94517 2.92609 2.95175 2.93225 2.91965 2.10093 2.09674 2.08373 2.08283 2.08589 2.09790 2.08898 2.08964 2.08967 2.91915 2.09297 2.09044 2.09211 2.09017 2.08914 2.91653 2.08407 2.09112 2.91715 2.08325 2.09077 2.08514 2.08910 2.08911 2.08553 2.08840 2.08919 2.03068 1.86892 2.05953 2.15257 2.07105 1.96177 1.86996 1.95334 1.90953 1.86245 1.90644 2.03517 1.88261 1.89728 1.89762 1.88954 1.85349 1.95092 1.81809 1.89427 1.92439 1.94917 1.92253 1.98663 1.83166 1.92426 1.91381 1.90975 1.89462 1.92162 1.92680 1.95736 1.88823 1.88926 1.87856 1.94974 1.92246 1.91050 1.90678 1.89704 1.87565 1.94179 1.93194 1.94319 1.88258 1.88201 1.87977 2.15115 1.94266 2.18936 1.96738 1.88221 1.88129 1.91463 1.92996 1.88592 1.97398 1.89933 1.87160 1.92120 1.92034 1.87415 1.92396 1.94573 1.92466 1.89372 1.88949 1.88483 1.92917 1.94117 1.92659 1.88990 1.88895 1.88654 1.83962 -2.36588 -0.31776 -0.02352 3.11400 -1.25780 2.93282 0.89578 3.11815 -0.02762 -0.03287 3.10454 1.62748 -0.48868 -2.52091 -1.50513 2.66189 0.62967 1.52936 -0.61151 -2.63366 -1.62172 2.52059 0.49844 -1.15534 2.98814 0.98548 3.02970 0.88999 -1.11267 0.94032 -1.19939 3.08114 -1.31608 2.95353 0.81000 0.75903 -1.25455 2.88511 2.81956 0.80598 -1.33754 2.85148 -1.38619 0.69002 0.72032 2.76584 -1.44114 -1.31252 0.73299 2.80920 2.90264 0.81895 -1.27579 -1.22776 2.97174 0.87700 0.83480 -1.24888 2.93956 3.13811 -1.02261 1.03608 -1.01320 1.10926 -3.11523 0.99327 3.11574 -1.10876 1.03093 -1.06206 3.13076 -1.10057 3.08963 0.99926 3.14081 1.04782 -1.04255 -1.08752 1.01676 3.11030 1.01010 3.11438 -1.07527 3.08848 -1.09043 1.00311 -1.08907 1.01088 3.10487 1.03959 3.13954 -1.04965 3.10165 -1.08159 1.01240 -0.00007 -0.00010 0.00003 -0.00001 0.00006 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00002 0.00003 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00007 0.00001 0.00004 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00054 -0.00049 -0.00026 -0.00016 -0.00024 -0.00021 -0.00010 -0.00018 -0.00044 -0.00033 -0.00041 -0.00044 -0.00054 -0.00052 -0.00049 -0.00058 -0.00056 -0.00037 -0.00046 -0.00044 -0.00036 -0.00028 0.00003 -0.00007 0.00005 0.00003 0.00002 -0.00005 0.00008 -0.00005 -0.00002 -0.00002 0.00008 -0.00005 0.00005 -0.00009 0.00001 0.00001 -0.00003 0.00004 -0.00005 0.00001 -0.00008 0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00007 0.00001 0.00004 0.00000 0.00005 0.00000 -0.00002 -0.00005 0.00011 0.00016 0.00007 -0.00023 -0.00002 0.00028 0.00013 -0.00028 0.00000 -0.00013 -0.00003 -0.00001 0.00016 -0.00016 0.00010 -0.00007 -0.00014 0.00016 0.00015 0.00004 -0.00011 -0.00009 -0.00043 0.00013 0.00019 0.00031 -0.00007 -0.00012 -0.00012 -0.00006 0.00005 0.00020 -0.00012 0.00005 0.00009 0.00003 0.00005 0.00000 -0.00011 -0.00007 -0.00003 0.00001 -0.00007 0.00011 0.00000 0.00000 0.00004 -0.00021 0.00017 0.00014 0.00003 0.00010 -0.00011 -0.00008 -0.00009 -0.00016 0.00006 -0.00004 0.00002 0.00009 0.00005 0.00008 0.00019 -0.00012 -0.00007 0.00000 -0.00009 0.00000 -0.00005 0.00006 -0.00005 0.00005 0.00000 -0.00112 -0.00104 -0.00099 -0.00042 0.00004 -0.00182 -0.00205 -0.00207 0.00030 0.00077 0.00045 0.00092 0.00051 0.00054 0.00058 0.00037 0.00040 0.00044 0.00091 0.00096 0.00090 0.00106 0.00111 0.00105 -0.00212 -0.00188 -0.00188 -0.00195 -0.00171 -0.00171 -0.00204 -0.00181 -0.00180 0.00136 0.00121 0.00138 0.00152 0.00137 0.00153 0.00121 0.00106 0.00123 -0.00024 -0.00013 -0.00013 -0.00022 -0.00011 -0.00012 0.00001 0.00012 0.00012 -0.00031 -0.00045 -0.00051 -0.00026 -0.00040 -0.00046 -0.00066 -0.00080 -0.00086 0.00058 0.00066 0.00063 0.00042 0.00050 0.00047 0.00031 0.00039 0.00035 -0.00036 -0.00048 -0.00043 -0.00046 -0.00058 -0.00053 -0.00031 -0.00043 -0.00038 -0.00022 -0.00013 -0.00020 -0.00016 -0.00007 -0.00014 -0.00039 -0.00030 -0.00037 -0.00059 -0.00069 -0.00068 -0.00062 -0.00072 -0.00071 -0.00050 -0.00059 -0.00059 2.82290 2.67945 2.77700 1.87469 2.38636 2.60175 2.80145 2.79888 2.94525 2.92604 2.95173 2.93223 2.91973 2.10087 2.09678 2.08364 2.08284 2.08590 2.09787 2.08901 2.08960 2.08968 2.91907 2.09300 2.09044 2.09210 2.09013 2.08914 2.91651 2.08407 2.09114 2.91717 2.08329 2.09070 2.08515 2.08915 2.08911 2.08558 2.08840 2.08917 2.03063 1.86903 2.05968 2.15264 2.07082 1.96175 1.87024 1.95347 1.90925 1.86245 1.90631 2.03515 1.88260 1.89744 1.89746 1.88964 1.85342 1.95078 1.81825 1.89442 1.92443 1.94906 1.92243 1.98621 1.83179 1.92445 1.91413 1.90968 1.89450 1.92151 1.92675 1.95741 1.88843 1.88914 1.87861 1.94984 1.92249 1.91055 1.90677 1.89694 1.87558 1.94176 1.93195 1.94312 1.88269 1.88200 1.87977 2.15119 1.94245 2.18953 1.96752 1.88224 1.88139 1.91452 1.92988 1.88583 1.97381 1.89939 1.87157 1.92122 1.92042 1.87419 1.92404 1.94592 1.92454 1.89365 1.88949 1.88473 1.92916 1.94112 1.92664 1.88985 1.88899 1.88654 1.83850 -2.36692 -0.31875 -0.02394 3.11404 -1.25962 2.93076 0.89371 3.11845 -0.02685 -0.03242 3.10546 1.62800 -0.48814 -2.52033 -1.50476 2.66229 0.63010 1.53028 -0.61055 -2.63276 -1.62066 2.52171 0.49949 -1.15746 2.98626 0.98360 3.02775 0.88828 -1.11438 0.93828 -1.20119 3.07934 -1.31472 2.95474 0.81138 0.76054 -1.25319 2.88664 2.82077 0.80704 -1.33631 2.85124 -1.38632 0.68988 0.72010 2.76572 -1.44125 -1.31251 0.73311 2.80932 2.90232 0.81850 -1.27631 -1.22802 2.97135 0.87654 0.83414 -1.24968 2.93870 3.13869 -1.02195 1.03671 -1.01278 1.10977 -3.11476 0.99358 3.11613 -1.10840 1.03057 -1.06254 3.13033 -1.10102 3.08905 0.99873 3.14050 1.04739 -1.04293 -1.08773 1.01663 3.11010 1.00994 3.11431 -1.07541 3.08809 -1.09072 1.00275 -1.08966 1.01019 3.10419 1.03897 3.13882 -1.05036 3.10115 -1.08219 1.01182 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000018 0.005694 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.984517e-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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 7 12 8 31 12 12 13 14 6 7 8 9 10 17 18 19 20 21 22 23 24 25 11 26 27 28 29 30 15 32 33 16 34 35 36 37 38 39 40 41 1.494 1.418 1.4695 0.9921 1.2628 1.3768 1.4825 1.4811 1.5585 1.5484 1.562 1.5517 1.545 1.1118 1.1095 1.1027 1.1022 1.1038 1.1102 1.1054 1.1058 1.1058 1.5448 1.1076 1.1062 1.1071 1.1061 1.1055 1.5434 1.1028 1.1066 1.5437 1.1024 1.1064 1.1034 1.1055 1.1055 1.1036 1.1051 1.1056 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 7 8 12 12 13 6 6 6 7 7 8 5 5 5 10 10 17 1 1 1 5 5 19 2 2 2 5 5 21 5 5 5 23 23 24 6 6 6 11 11 26 10 10 10 28 28 29 1 1 3 4 4 4 15 15 32 4 4 4 16 16 34 13 13 13 36 36 37 14 14 14 39 39 40 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 31 13 14 14 7 8 9 8 9 9 10 17 18 17 18 18 5 19 20 19 20 20 5 21 22 21 22 22 23 24 25 24 25 25 11 26 27 26 27 27 28 29 30 29 30 30 3 4 4 15 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.3495 107.081 118.0021 123.3332 118.6625 112.4012 107.1408 111.9182 109.408 106.7107 109.2312 116.6069 107.8657 108.7062 108.7257 108.2628 106.1972 111.7793 104.1689 108.5337 110.2594 111.6793 110.1526 113.8255 104.9464 110.2522 109.6533 109.4205 108.5537 110.101 110.3977 112.1484 108.1876 108.2468 107.6335 111.7121 110.1487 109.4636 109.2503 108.6926 107.4669 111.2564 110.6918 111.3368 107.8642 107.8311 107.703 123.2519 111.3063 125.4413 112.7226 107.8428 107.79 109.7003 110.5783 108.0552 113.1005 108.8236 107.235 110.0768 110.0271 107.3807 110.2348 111.4819 110.2748 108.5024 108.2596 107.9926 110.5331 111.2207 110.3852 108.2835 108.2286 108.0907 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 12 7 7 31 31 31 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 17 17 17 18 18 18 6 6 6 26 26 26 27 27 27 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 12 12 8 8 8 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 5 19 20 3 4 5 21 22 1 3 1 3 15 32 33 15 32 33 16 34 35 16 34 35 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 11 26 27 11 26 27 11 26 27 28 29 30 28 29 30 28 29 30 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 105.4023 -135.5551 -18.2063 -1.3476 178.419 -72.0668 168.0381 51.3245 178.657 -1.5825 -1.8833 177.8772 93.2478 -27.9993 -144.4373 -86.2377 152.5152 36.0772 87.626 -35.0369 -150.8977 -92.9177 144.4194 28.5586 -66.196 171.2078 56.4639 173.5887 50.9926 -63.7514 53.8765 -68.7197 176.5364 -75.4057 169.2246 46.4097 43.4891 -71.8806 165.3045 161.549 46.1793 -76.6356 163.3777 -79.423 39.5351 41.2715 158.4708 -82.5711 -75.2021 41.9973 160.9553 166.3088 46.9224 -73.0974 -70.3452 170.2684 50.2485 47.8307 -71.5557 168.4244 179.8004 -58.5914 59.363 -58.052 63.5562 -178.4894 56.9103 178.5185 -63.5271 59.0679 -60.8515 179.3792 -63.0578 177.0228 57.2535 179.955 60.0357 -59.7336 -62.3102 58.2561 178.2072 57.8743 178.4406 -61.6084 176.9568 -62.4769 57.4741 -62.3992 57.9189 177.8961 59.564 179.8821 -60.1407 177.7112 -61.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:11,15,16,9,10,13,14,6,8,7,12,5,4,2,3,1/E:(2,3)(6,7)/CRV:11.3,15.1/rA:41OOO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s4;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.512685 0.000000 2.292307 5.571234 0.000000 2.277721 5.607882 2.332484 0.000000 2.425514 2.476524 3.811015 4.407412 0.000000 2.889598 3.790263 3.734604 4.165060 1.545626 0.000000 1.459887 2.974497 2.716100 3.615188 1.545347 2.551382 0.000000 2.882018 1.434344 4.862455 4.791460 1.555569 2.497890 2.524783 0.000000 3.765818 2.894418 4.788489 5.815244 1.533214 2.551367 2.492057 2.517556 0.000000 3.539249 5.051140 3.376585 4.451904 2.585660 1.533487 3.079341 3.907887 3.101052 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13228 0.85941 0.93845 0.89640 1.03639 1.21393 1.20432 0.23311 0.39922 0.39038 1.13229 0.85952 0.94369 0.89410 1.16823 0.98696 1.30581 0.39152 0.23515 0.51563 1.13241 0.85927 0.96539 0.84111 1.22330 1.14606 1.05555 0.41743 0.41148 0.21920 1.15917 0.83114 0.81642 0.69787 1.00878 1.13084 0.94267 0.16753 0.34370 0.05991 1.17436 0.81396 0.72885 0.46674 0.85936 0.86734 0.85688 -0.06589 -0.03690 -0.05613 1.17428 0.81406 0.71969 0.66772 0.91799 0.86028 0.88363 0.19347 0.06979 0.12190 1.17441 0.81402 0.74125 0.67188 0.72319 0.93382 0.93245 0.03911 0.21694 0.20693 1.17441 0.81408 0.74205 0.64079 0.96616 0.71272 0.91128 0.26439 0.06278 0.12590 1.17419 0.81426 0.72173 0.71785 0.87818 0.93685 0.91584 0.16431 0.24898 0.20580 1.17424 0.81424 0.71996 0.62723 0.93104 0.86687 0.87664 0.20514 0.05665 0.12888 1.17422 0.81432 0.72553 0.68230 0.92012 0.87648 0.92248 0.22855 0.13890 0.23293 1.17441 0.81432 0.79618 0.11544 0.83452 0.80635 0.86985 0.07688 0.12810 0.07428 1.17433 0.81429 0.73278 0.63102 0.81779 0.87139 0.93631 0.05885 0.12957 0.18388 1.17434 0.81428 0.73470 0.62465 0.94038 0.93587 0.74877 0.15350 0.15244 0.06360 1.17423 0.81436 0.72878 0.66236 0.88439 0.91072 0.92696 0.14185 0.19563 0.22039 1.17422 0.81428 0.72701 0.67731 0.90964 0.89297 0.91932 0.18525 0.16787 0.20588 0.51415 0.28343 0.51697 0.30057 0.51914 0.27563 0.50596 0.22222 0.51659 0.26619 0.51803 0.26501 0.50889 0.24704 0.51396 0.26745 0.51560 0.26811 0.51648 0.27257 0.51108 0.23252 0.51562 0.27519 0.51544 0.27356 0.51490 0.26268 0.49567 0.16547 0.50380 0.24524 0.51367 0.27807 0.50667 0.25168 0.51307 0.27957 0.51107 0.24929 0.51480 0.27272 0.51265 0.26731 0.51362 0.25352 0.51443 0.26655 0.51299 0.26593 -2.2352 -1.2957 -1.3989 2.9380 -97.0269 -100.8238 -106.7177 -2.6357 8.1284 4.6186 4.4959 0.6990 -5.1949 -2.6357 8.1284 4.6186 -79.2971 29.4467 13.0672 -29.6965 -27.3021 19.7805 -19.3432 -5.3544 19.6847 18.4889 -3446.5497 -1270.4401 -1049.1630 -240.7704 52.7703 -202.9877 160.8462 82.9541 160.3212 -857.9419 -768.9638 -414.5448 97.1331 53.9575 -99.1647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1332999999999 AuxInfo=1/0/N:11,15,16,9,10,13,14,6,8,7,12,5,4,2,3,1/E:(2,3)(6,7)/CRV:11.3,15.1/rA:41OOO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s4;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954565 0.000000 2.359923 5.159488 0.000000 2.307629 4.895512 2.346577 0.000000 2.519189 2.540419 3.689239 4.574234 0.000000 3.204005 3.834015 3.463567 4.666499 1.558516 0.000000 1.494007 2.849297 2.788086 3.678918 1.548420 2.581840 0.000000 2.828997 1.469506 4.579108 4.712282 1.562000 2.510727 2.538668 0.000000 3.813407 3.171565 4.877908 5.998287 1.551680 2.577230 2.487374 2.538545 0.000000 4.068008 5.153444 3.509140 5.339084 2.640623 1.545011 3.229570 3.947502 3.105320 0.000000 5.181007 6.387382 4.179637 5.964819 3.990294 2.557179 4.619016 5.055695 4.539918 1.544750 0.000000 1.418049 4.313762 1.262785 1.376776 3.454211 3.570795 2.474583 3.957115 4.802363 4.108943 4.917309 0.000000 3.689728 6.345389 2.819175 1.482452 5.782425 5.582130 4.923499 6.033379 7.207285 6.010807 6.335432 2.451468 0.000000 2.707538 4.539683 3.698331 1.481126 5.003760 5.376546 4.199220 4.704154 6.404640 6.329990 7.058739 2.516015 2.549065 0.000000 4.524444 7.293534 3.534505 2.519359 6.788851 6.742959 5.672315 7.164806 8.089589 6.997729 7.403306 3.335564 1.543360 3.354322 0.000000 3.322114 4.342866 4.501819 2.524051 5.051841 5.283768 4.704557 4.367302 6.511011 6.472165 7.061800 3.359843 3.424059 1.543691 4.564632 0.000000 4.098924 4.082410 4.513136 5.516205 2.174426 1.111763 3.515910 2.632241 2.868924 2.173928 2.772511 4.545151 6.419580 6.087428 7.677698 5.740073 0.000000 2.860393 4.010145 2.915774 3.839584 2.183861 1.109544 2.786358 2.753931 3.523460 2.166233 2.755167 2.925416 4.652793 4.602226 5.924331 4.448730 1.776314 0.000000 2.062625 2.658639 3.664727 4.282413 2.189956 3.527927 1.102662 2.879511 2.607130 4.154686 5.616997 3.228853 5.605073 4.551556 6.180879 5.146093 4.344313 3.833404 0.000000 2.119837 3.944116 2.315086 3.858964 2.207563 2.755022 1.102188 3.501767 2.884859 2.840861 4.205735 2.510641 4.869910 4.692538 5.475017 5.371276 3.812670 2.980579 1.807791 0.000000 3.925066 2.052935 5.546560 5.769509 2.194992 2.907679 3.468347 1.103808 2.634039 4.294860 5.303930 5.014270 7.050812 5.729540 8.231756 5.228433 2.608049 3.350724 3.728030 4.352638 0.000000 2.755672 2.126339 4.337643 4.154760 2.196691 2.573579 2.968989 1.110160 3.479526 4.100298 4.956722 3.625316 5.386442 4.112455 6.653031 3.533731 2.665569 2.372019 3.527928 3.855880 1.797408 0.000000 4.044692 2.785415 5.495665 6.335304 2.192877 3.521614 2.809034 2.679644 1.105438 4.181071 5.631272 5.233198 7.654637 6.529166 8.460986 6.655553 3.776154 4.349948 2.490868 3.401652 2.727669 3.760331 0.000000 4.679093 3.731193 5.625767 6.764749 2.196940 2.731734 3.461070 2.879649 1.105792 3.229592 4.445712 5.601239 7.925739 7.167047 8.918770 7.084222 2.594348 3.777658 3.684343 3.823153 2.560050 3.752690 1.791049 0.000000 4.142817 4.083409 4.787024 6.251993 2.219075 2.963556 2.670629 3.514172 1.105805 2.935762 4.415821 4.949231 7.357950 6.838697 8.099890 7.142633 3.440790 3.922967 2.772823 2.647051 3.719820 4.367892 1.791729 1.785053 0.000000 4.739943 5.400031 4.410862 6.270836 2.898425 2.189200 3.624640 4.261224 2.766426 1.107553 2.177401 4.982198 7.024367 7.190177 7.941218 7.342807 2.535502 3.090921 4.347887 3.242035 4.418908 4.651251 3.852436 2.713763 2.397720 0.000000 3.702302 5.328371 2.742543 4.843536 2.892899 2.179390 2.907460 4.321596 3.435590 1.106211 2.169166 3.549334 5.441600 5.964835 6.248447 6.363369 3.089881 2.516307 3.823975 2.193953 4.880933 4.471865 4.409057 3.858651 3.050728 1.784900 0.000000 5.794335 6.562021 5.094025 6.661051 4.294004 2.818002 5.219019 5.141739 4.737583 2.202715 1.107098 5.677278 7.090423 7.626108 8.268099 7.422532 2.574389 3.108271 6.182225 4.980885 5.172091 5.027896 5.818409 4.390903 4.772962 2.553871 3.101273 0.000000 4.983245 6.511600 3.737751 5.348254 4.292332 2.823102 4.742084 5.205336 5.150049 2.194783 1.106068 4.475106 5.536719 6.496553 6.659747 6.478780 3.144666 2.562984 5.815553 4.355923 5.587929 4.884926 6.193854 5.174984 5.115652 3.101331 2.515977 1.788946 0.000000 5.961722 7.309407 4.683508 6.682742 4.829743 3.524193 5.310312 6.029250 5.183812 2.202537 1.105525 5.601202 6.927819 7.878641 7.850479 8.007692 3.787453 3.777361 6.256937 4.712704 6.277910 6.003181 6.280469 5.097915 4.847121 2.516922 2.523431 1.788131 1.785841 0.000000 2.295483 0.992078 4.630241 4.098230 2.797791 4.032991 2.599268 2.000020 3.680802 5.294121 6.516502 3.648955 5.573140 3.652438 6.436724 3.651044 4.484354 4.002016 2.401591 3.681930 2.863540 2.313324 3.375102 4.402349 4.437321 5.680562 5.289203 6.825602 6.510732 7.419303 0.000000 3.904213 6.618166 2.429455 2.101386 5.636544 5.170794 4.912643 6.075725 7.033189 5.392738 5.523086 2.532032 1.102843 3.408333 2.178478 4.078428 6.001101 4.232587 5.742147 4.692645 7.035907 5.433782 7.624352 7.673450 7.105905 6.442853 4.825999 6.311758 4.660163 6.040025 5.955583 0.000000 4.358087 6.721269 3.779539 2.103465 6.389575 6.132398 5.688389 6.414956 7.882397 6.706047 6.911947 3.279866 1.106570 2.644144 2.192493 3.138695 6.843905 5.116432 6.371095 5.767616 7.380706 5.625555 8.311291 8.531116 8.145918 7.753045 6.264424 7.555822 6.036372 7.573839 5.960903 1.788079 0.000000 2.380271 3.921378 3.910364 2.112511 4.699678 5.382945 3.766109 4.379022 5.952883 6.366045 7.304808 2.678061 3.388264 1.102407 3.951990 2.183267 6.121266 4.799315 3.868490 4.372524 5.419782 4.021613 5.916632 6.796444 6.388347 7.102152 5.979889 7.878480 6.891569 8.115548 2.954799 4.198734 3.675333 0.000000 3.713193 5.550709 4.400819 2.094966 6.086760 6.433066 5.191362 5.799574 7.467040 7.309358 7.973017 3.338503 2.597007 1.106385 3.023665 2.185606 7.159840 5.621041 5.479271 5.596542 6.817659 5.197993 7.563693 8.256225 7.854638 8.194173 6.870456 8.580207 7.338588 8.744712 4.630724 3.643319 2.484472 1.779909 0.000000 4.352872 7.235249 3.126948 2.804294 6.520819 6.532752 5.283408 7.106091 7.689670 6.608541 7.110243 3.179411 2.185744 3.825350 1.103411 5.155043 7.547370 5.847203 5.744477 4.919529 8.180773 6.743932 8.068679 8.568599 7.564770 7.474617 5.741543 8.057006 6.474557 7.454388 6.404458 2.506345 3.105073 4.191168 3.687799 0.000000 4.738606 7.304189 4.255877 2.793290 7.168961 7.320844 5.986027 7.386432 8.455098 7.722861 8.254826 3.787049 2.203123 3.138680 1.105506 4.446727 8.241409 6.525376 6.335820 5.930019 8.470624 6.896206 8.694409 9.332880 8.528792 8.629951 6.994256 9.086756 7.551949 8.762798 6.378973 3.107086 2.570759 3.623180 2.515616 1.792727 0.000000 5.544762 8.324499 4.300507 3.467730 7.711673 7.513726 6.657855 8.113530 9.026490 7.665647 7.889521 4.278264 2.187827 4.292084 1.105510 5.349734 8.419168 6.647488 7.223511 6.388350 9.157431 7.540316 9.460351 9.814431 9.004244 8.642444 6.916184 8.758126 7.062100 8.260640 7.486786 2.532049 2.520789 4.987463 3.855985 1.789992 1.788666 0.000000 2.874451 3.486851 4.295776 2.815866 4.149043 4.388724 4.064030 3.342981 5.598029 5.697195 6.337304 3.202049 3.914559 2.189988 5.176770 1.103614 4.748992 3.634480 4.560901 4.829909 4.156004 2.453171 5.771398 6.089819 6.310840 6.510586 5.727708 6.607567 5.863044 7.337439 2.955720 4.347843 3.808072 2.527552 3.103253 5.610867 5.202861 6.007959 0.000000 4.045823 5.259086 4.730374 2.793064 5.663448 5.607311 5.408110 5.057640 7.181565 6.712947 7.067728 3.761083 3.235928 2.199842 4.501606 1.105133 6.006697 4.640787 5.992311 5.954176 5.856732 4.095318 7.450865 7.675952 7.785400 7.668214 6.632686 7.399466 6.349180 7.998784 4.640893 3.787927 2.653105 3.107909 2.555361 5.240512 4.505155 5.097312 1.790121 0.000000 4.094688 4.568220 5.522083 3.471508 5.754982 6.149104 5.433711 4.858429 7.125871 7.420258 8.067816 4.327985 4.343790 2.189559 5.314316 1.105553 6.527166 5.393509 5.706800 6.200738 5.632273 4.096788 7.125591 7.689607 7.830479 8.232413 7.344513 8.373101 7.525436 9.038108 3.891222 5.099043 3.963474 2.529992 2.517619 5.946920 4.998816 6.087933 1.789841 1.789510 0.000000 0.6358835 0.3296242 0.2545056 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= 207 207 207 207 207 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 10731 NPrTT= 53061 LenC2= 9868 LenP2D= 31570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.57D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 206 206 206 207 207 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -751.266023154324 -751.295448916830 -0.029425762506 -751.582176842715 -0.286727925885 -751.479863965039 0.102312877676 -751.692002923245 -0.212138958206 -751.713511636200 -0.021508712955 -751.714153379603 -0.000641743404 -751.714211471338 -0.000058091735 -751.714221000416 -0.000009529078 -751.714248184250 -0.000027183834 -751.714248438196 -0.000000253945 -751.714248585818 -0.000000147622 -751.714248646500 -0.000000060682 -751.714248658692 -0.000000012193 -751.714248659292 -0.000000000599 -751.714248659403 -0.000000000111 -751.714248659439 -0.000000000036 -751.714248659 17 7.485372618567e+02 -4.302684768032e+03 1.527918375621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79414383e-01 -5.09769604e-01 -5.50365412e-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 8 8 8 7 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 1 -0.002645786 0.003677202 -0.010206533 0.010637210 0.022302853 -0.006725928 0.000411971 -0.012589226 0.062979228 -0.001755523 -0.005182487 0.002312451 0.002510807 -0.000338011 -0.006187873 -0.004932062 0.000663020 0.001087978 0.004989373 0.002205470 -0.002275446 0.001503281 -0.005741575 -0.000137945 0.004785585 0.003890210 0.000254549 -0.002720218 0.002489718 0.005779012 -0.000176073 -0.002950001 0.005147886 -0.019014492 0.004555251 -0.052252064 0.008619922 -0.002548100 0.003236838 -0.002145737 0.011538104 0.001709893 -0.004834515 0.003239469 0.003533707 0.006476830 -0.003149088 -0.001269200 0.002182271 0.000681577 -0.000830468 0.009486635 0.000411735 0.006408936 0.006582332 0.001915710 0.004179003 -0.000187499 0.001346013 -0.002852012 -0.002214941 -0.005947830 0.002496056 -0.001791923 -0.006899065 -0.000220451 -0.000386883 0.003340630 -0.000379075 0.004004180 -0.004616826 -0.003132010 -0.000929334 -0.000912751 0.006862439 0.001149515 -0.001103474 -0.000727743 0.003013682 -0.002719794 -0.002353581 0.005789969 -0.002503184 -0.004085334 -0.006116656 -0.000985326 -0.003941137 -0.000393322 -0.003326897 0.005381770 -0.006654140 0.005290800 0.001703605 -0.000204375 0.004199560 -0.008714158 0.001052575 0.002623726 0.000743679 -0.004001049 -0.008051459 0.002034096 0.002865058 -0.000403644 0.002864645 0.002594201 0.001878939 0.002608498 -0.001557695 0.000866607 -0.006589978 -0.004735509 -0.004139612 0.002073029 -0.007157865 0.001497170 -0.004670195 -0.004147435 -0.005640295 0.001353209 0.000047638 0.001134880 -0.007199376 0.062979228 0.008927913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.732751278560 -751.732792938507 -0.000041659947 -751.732791690587 0.000001247920 -751.732680820919 0.000110869668 -751.732680880256 -0.000000059337 -751.732681052184 -0.000000171927 -751.732681152800 -0.000000100616 -751.732681182534 -0.000000029735 -751.732681183373 -0.000000000839 -751.732681183378 -0.000000000005 -751.732681183403 -0.000000000026 -751.732681183 11 7.479288838807e+02 -4.247127126243e+03 1.500600659002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283402. IVT= 153452 IEndB= 153452 NGot= 939524096 MDV= 693937555 LenX= 693937555 LenY= 693893014 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797584 -18.748410 -18.739461 -14.035351 -10.037994 -9.944033 -9.942676 -9.938370 -9.932715 -9.911895 -9.895565 -9.891929 -9.885306 -9.880263 -9.879336 -9.872207 -0.999058 -0.921858 -0.912447 -0.863715 -0.744546 -0.704955 -0.687998 -0.678893 -0.631758 -0.611983 -0.595047 -0.587039 -0.577447 -0.523281 -0.502734 -0.478789 -0.477613 -0.444899 -0.430932 -0.426594 -0.414115 -0.410882 -0.395464 -0.391751 -0.387354 -0.382485 -0.365530 -0.358163 -0.354085 -0.350484 -0.343912 -0.339095 -0.331036 -0.324563 -0.317916 -0.315476 -0.314220 -0.309603 -0.301368 -0.295422 -0.291743 -0.276070 -0.270746 -0.255020 -0.240928 -0.224918 -0.209215 -0.206643 -0.003806 0.027784 0.063815 0.076277 0.083697 0.085755 0.092513 0.095347 0.104632 0.108483 0.114967 0.118306 0.123550 0.128182 0.134949 0.140404 0.145421 0.149012 0.151638 0.152335 0.161968 0.164071 0.168232 0.172979 0.178559 0.180794 0.186712 0.187348 0.192904 0.197485 0.203893 0.205087 0.207222 0.213060 0.215690 0.226573 0.230109 0.238710 0.242980 0.246632 0.258721 0.267957 0.273687 0.275834 0.278703 0.289360 0.301094 0.312454 0.316660 0.326783 0.334946 0.347527 0.348877 0.354487 0.359937 0.365793 0.385579 0.391049 0.393778 0.402969 0.408292 0.424234 0.430236 0.435722 0.442462 0.463632 0.464784 0.465370 0.487785 0.497133 0.503379 0.519114 0.534360 0.560896 0.586728 0.614180 0.648376 0.653364 0.675707 0.686745 0.724463 0.744107 0.773963 0.784829 0.822831 0.836170 0.854674 0.861456 0.887140 0.891742 0.906102 0.908866 0.920766 0.940719 0.962910 0.966563 0.984823 0.990368 1.025993 1.032791 1.047768 1.058301 1.061014 1.081632 1.086487 1.088281 1.092522 1.102888 1.111810 1.115687 1.127923 1.145954 1.155998 1.160845 1.169458 1.176205 1.204385 1.230228 1.261150 1.264300 1.290325 1.322787 1.328734 1.401136 1.441518 1.459213 1.484277 1.710121 1.733778 1.821561 22.373983 22.462906 22.505736 22.526725 22.571123 22.606012 22.620135 22.626755 22.642012 22.660124 22.686028 22.703291 31.507841 41.509746 41.545490 41.571281 29.116316 29.118672 29.117447 22.046374 15.959211 15.957861 15.959246 15.959158 15.958920 15.959122 15.957009 15.957257 15.957464 15.956324 15.958364 15.957640 2.397141 2.617449 2.660351 2.006351 1.433006 1.432720 1.493280 1.460744 1.582585 1.386237 1.509189 1.447675 1.520813 1.417363 1.631953 1.351820 1.411714 1.261449 1.373452 1.263548 1.183649 1.209531 1.184543 1.090755 1.381915 1.536506 1.516886 1.178531 1.236020 1.392272 1.235833 1.141179 1.159631 1.174999 1.219357 1.195119 1.285004 1.173840 1.409200 1.888301 1.580808 1.275252 1.141097 1.831946 2.192027 2.416470 2.155042 2.023504 2.372787 1.731714 1.822553 1.234046 1.183644 1.397501 1.304808 1.128890 1.185516 1.320130 1.239726 1.550273 1.250836 1.508341 1.350798 0.998867 1.230529 1.004110 1.322674 1.128172 1.130094 1.283934 1.329439 1.105419 1.121311 1.377928 1.296734 1.209671 1.100726 1.132781 1.304138 1.391202 1.482183 1.329668 1.201331 1.493232 1.405098 1.500877 1.342046 1.237089 1.369407 1.517420 1.517932 1.364797 1.532336 1.593604 1.444889 1.627913 1.321555 1.986558 1.677153 1.956712 2.026002 1.709737 1.937766 1.780668 1.972860 2.331867 2.090507 2.433534 2.325481 1.720895 2.480384 2.113515 2.040464 2.033108 1.885338 2.064204 2.032218 2.335122 2.379832 2.280353 2.213960 2.192562 2.032930 1.956626 2.337178 2.339924 2.202736 2.143300 2.481731 2.344646 2.616289 2.595499 2.734245 2.715428 2.915286 2.912065 2.917391 2.964588 2.900212 2.909320 2.899701 3.062996 2.812794 2.863408 2.901493 2.871412 2.811767 2.859156 2.892655 2.642435 2.641843 2.723511 2.675269 2.630439 2.696690 2.661965 2.762975 2.736559 2.673511 2.688391 2.728811 2.730030 2.750438 2.782290 2.728464 2.676312 2.856354 2.862839 3.008887 2.841506 2.778898 2.952756 3.195783 3.506513 3.511340 4.766027 5.208371 5.165027 57.394350 57.410559 57.408801 57.409174 57.406972 57.393038 57.383451 57.400567 57.383225 57.395892 57.386462 57.376023 80.072945 105.849686 105.844129 105.841871 7.479288838808D+02 PT4221.700S 2017-11-17T02:29:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O N 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 H -0.303884 -0.432907 -0.271212 -0.158042 0.391425 -0.422809 -0.453994 -0.414568 -0.778009 -0.400886 -0.715836 0.309665 -0.350209 -0.342525 -0.659674 -0.673754 0.202420 0.182458 0.205236 0.271823 0.217220 0.216966 0.244070 0.218591 0.216285 0.210946 0.256398 0.209184 0.211000 0.222415 0.338854 0.250964 0.208268 0.241648 0.207356 0.239632 0.212479 0.220042 0.232859 0.219022 0.221083 0.00000 -9.94403 -9.94268 -9.93837 -9.93271 -9.91189 -9.89557 -9.89193 -9.88531 -9.88026 -9.87934 -9.87221 -0.99906 -0.92186 -0.91245 -0.86372 -0.74455 -0.70496 -0.68800 -0.67889 -0.63176 -0.61198 -0.59505 -0.58704 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0.00258 -0.00148 -0.00363 0.00244 -0.00738 -0.00711 -0.02102 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13234 0.85939 0.93910 0.90828 1.03479 1.19838 1.19448 0.26226 0.39409 0.41574 1.13235 0.85948 0.94619 0.90760 1.06289 1.07052 1.30339 0.28083 0.35935 0.52124 1.13250 0.85920 0.96865 0.86297 1.24479 1.10770 1.03501 0.43226 0.38993 0.27093 1.15915 0.83114 0.81733 0.68998 0.99132 1.08916 1.00792 0.13329 0.27608 0.14993 1.17439 0.81396 0.72944 0.46907 0.84748 0.86310 0.85678 -0.04398 -0.05279 -0.05997 1.17432 0.81415 0.72255 0.65525 0.91811 0.85759 0.87514 0.19194 0.08203 0.12216 1.17445 0.81403 0.74302 0.67855 0.72698 0.94741 0.89992 0.04487 0.20800 0.20998 1.17445 0.81410 0.74003 0.65391 0.94709 0.74529 0.87929 0.24369 0.09141 0.12572 1.17424 0.81428 0.72173 0.73121 0.87505 0.91708 0.91649 0.17594 0.23629 0.22596 1.17428 0.81427 0.72298 0.61865 0.92653 0.86527 0.86742 0.19591 0.07916 0.11885 1.17426 0.81435 0.72451 0.69109 0.91745 0.86521 0.91566 0.23270 0.13870 0.22724 1.17450 0.81436 0.79711 0.13742 0.82766 0.79661 0.84818 0.06873 0.13379 0.08289 1.17433 0.81428 0.73492 0.62460 0.83535 0.86104 0.93271 0.08448 0.13881 0.15475 1.17433 0.81429 0.73581 0.62260 0.94603 0.90084 0.78282 0.16292 0.15988 0.04942 1.17425 0.81439 0.72727 0.67376 0.88998 0.90770 0.90877 0.16639 0.19484 0.19558 1.17425 0.81435 0.72649 0.68173 0.91946 0.90666 0.88031 0.21619 0.19361 0.14749 0.51289 0.29758 0.51364 0.28309 0.51471 0.23776 0.50955 0.23786 0.51730 0.26014 0.51648 0.28966 0.50863 0.24893 0.51042 0.27301 0.51143 0.26949 0.51638 0.27792 0.51329 0.25447 0.51114 0.28708 0.51053 0.27101 0.51141 0.27304 0.48423 0.15865 0.51014 0.23550 0.51584 0.27461 0.51295 0.24902 0.51554 0.27372 0.50877 0.24561 0.51070 0.28171 0.50886 0.27348 0.51080 0.24922 0.51012 0.27500 0.50876 0.27140 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 O O O N 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 H -0.338836 -0.443853 -0.303942 -0.145301 0.402500 -0.413230 -0.447209 -0.414976 -0.788270 -0.383319 -0.701165 0.318766 -0.355276 -0.348936 -0.652936 -0.660544 0.189534 0.203270 0.247525 0.252582 0.222557 0.193857 0.242432 0.216570 0.219082 0.205704 0.232241 0.201782 0.218454 0.215551 0.357117 0.254367 0.209550 0.238036 0.210737 0.245622 0.207592 0.217658 0.239982 0.214881 0.219844 0.00000 -9.85651864e-01 -2.69981401e-01 -4.06554623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5053 -0.6862 -1.0334 2.7956 -90.3539 -103.1984 -105.7597 -3.2231 9.4677 6.2119 9.4167 -3.4277 -5.9890 -3.2231 9.4677 6.2119 -61.9568 37.0471 41.6882 -26.8887 -6.6930 11.4951 -25.5965 5.8124 20.4507 16.4795 -3688.8686 -1118.3884 -1413.4408 -15.9716 -192.5752 -26.7755 304.8509 -138.7799 307.8458 -841.2044 -879.8511 -438.8698 119.0458 -36.1434 -49.4622 0 -751.7326812 6.532E-9 2.324E-5 7.0011164,-2.5484116,-4.4527048,-2.3963106,7.0390238,4.6184283 C01 [X(C12H25N1O3)] -0.9856519 -0.2699814 -0.4065546 @ -0.000016175 -0.000064622 0.000032399 -0.000002803 0.000060253 0.000046575 0.000044485 -0.000044703 0.000032958 0.000050466 0.000029981 -0.000049835 0.000016439 -0.000036552 0.000018460 -0.000030108 0.000018518 0.000005488 -0.000073763 0.000060102 -0.000043713 0.000027045 -0.000010475 -0.000029334 0.000016782 -0.000027062 -0.000010421 0.000017316 -0.000023450 -0.000005534 -0.000012656 0.000011148 0.000001414 0.000027459 0.000088181 -0.000010527 -0.000005103 0.000016637 -0.000013602 -0.000046109 -0.000032175 -0.000016985 0.000022733 -0.000023832 -0.000014703 0.000013239 0.000013427 -0.000008849 -0.000014328 0.000001691 0.000014618 -0.000019352 -0.000004116 -0.000001612 0.000005010 -0.000025268 0.000002541 0.000003031 0.000002429 -0.000005150 -0.000008788 -0.000012702 -0.000024082 0.000012170 -0.000014185 0.000015088 -0.000018216 0.000022763 0.000010552 -0.000021809 -0.000010518 0.000016808 0.000000978 0.000023519 0.000018328 0.000001421 0.000017050 0.000020757 -0.000003097 -0.000010855 0.000014496 0.000004748 0.000001855 0.000010819 -0.000003283 0.000007783 0.000016258 -0.000002027 0.000007713 0.000014288 0.000010275 -0.000021880 -0.000023003 -0.000016588 0.000002598 -0.000006807 -0.000003041 -0.000012457 -0.000002096 0.000012625 0.000003793 -0.000003032 0.000022164 -0.000002358 0.000006730 -0.000007657 0.000009310 -0.000002352 -0.000016771 0.000017369 -0.000011147 -0.000008861 -0.000005065 -0.000013132 0.000014377 -0.000011288 -0.000006215 0.000006741 -0.000013570 0.000006976 0.000001032 -0.000008987 -0.000003422 206.1332999999999 AuxInfo=1/0/N:11,15,16,9,10,13,14,6,8,7,12,5,4,2,3,1/E:(2,3)(6,7)/CRV:11.3,15.1/rA:41OOO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s4;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000213448 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:11,15,16,9,10,13,14,6,8,7,12,5,4,2,3,1/E:(2,3)(6,7)/CRV:11.3,15.1/rA:41OOO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s4;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30726.inp" -scrdir="/scratch/" chk=000213448-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213448 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 16 16 16 14 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 1 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 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 1.0078250 0 0 0 2 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 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 (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| 0.000386 0.000080 0.083149 0.026960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.251358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.8649408725 210 484 210 64 64 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 41 41 41 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 0 206.1332999999999 AuxInfo=1/0/N:11,15,16,9,10,13,14,6,8,7,12,5,4,2,3,1/E:(2,3)(6,7)/CRV:11.3,15.1/rA:41OOO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s4;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.954565 0.000000 2.359923 5.159487 0.000000 2.307629 4.895511 2.346577 0.000000 2.519188 2.540418 3.689239 4.574234 0.000000 3.204005 3.834014 3.463568 4.666499 1.558516 0.000000 1.494006 2.849297 2.788085 3.678918 1.548420 2.581840 0.000000 2.828997 1.469505 4.579108 4.712281 1.561999 2.510726 2.538668 0.000000 3.813407 3.171565 4.877908 5.998287 1.551680 2.577230 2.487375 2.538545 0.000000 4.068008 5.153444 3.509141 5.339084 2.640624 1.545012 3.229570 3.947502 3.105321 0.000000 5.181006 6.387382 4.179638 5.964819 3.990295 2.557180 4.619017 5.055695 4.539918 1.544750 0.000000 1.418049 4.313761 1.262784 1.376776 3.454211 3.570795 2.474583 3.957115 4.802363 4.108942 4.917309 0.000000 3.689728 6.345388 2.819175 1.482453 5.782425 5.582131 4.923498 6.033379 7.207285 6.010807 6.335432 2.451468 0.000000 2.707539 4.539682 3.698331 1.481126 5.003759 5.376546 4.199220 4.704153 6.404640 6.329990 7.058739 2.516016 2.549065 0.000000 4.524445 7.293534 3.534505 2.519359 6.788852 6.742960 5.672315 7.164806 8.089590 6.997729 7.403306 3.335565 1.543360 3.354322 0.000000 3.322114 4.342865 4.501818 2.524050 5.051840 5.283767 4.704556 4.367302 6.511011 6.472165 7.061799 3.359843 3.424059 1.543691 4.564632 0.000000 4.098923 4.082410 4.513136 5.516204 2.174426 1.111763 3.515910 2.632241 2.868924 2.173929 2.772512 4.545150 6.419580 6.087428 7.677699 5.740073 0.000000 2.860392 4.010144 2.915775 3.839583 2.183862 1.109545 2.786358 2.753932 3.523461 2.166234 2.755168 2.925415 4.652792 4.602226 5.924331 4.448729 1.776314 0.000000 2.062624 2.658639 3.664727 4.282412 2.189955 3.527926 1.102662 2.879511 2.607129 4.154686 5.616997 3.228852 5.605073 4.551556 6.180880 5.146093 4.344312 3.833404 0.000000 2.119837 3.944117 2.315086 3.858964 2.207563 2.755022 1.102188 3.501768 2.884859 2.840861 4.205735 2.510641 4.869910 4.692539 5.475018 5.371276 3.812670 2.980580 1.807790 0.000000 3.925066 2.052935 5.546560 5.769509 2.194992 2.907678 3.468347 1.103808 2.634039 4.294861 5.303930 5.014270 7.050812 5.729540 8.231756 5.228432 2.608049 3.350724 3.728030 4.352638 0.000000 2.755671 2.126339 4.337643 4.154759 2.196690 2.573578 2.968988 1.110160 3.479526 4.100299 4.956722 3.625316 5.386441 4.112454 6.653031 3.533730 2.665569 2.372019 3.527928 3.855880 1.797408 0.000000 4.044692 2.785415 5.495666 6.335303 2.192877 3.521614 2.809035 2.679644 1.105438 4.181072 5.631273 5.233198 7.654636 6.529166 8.460987 6.655552 3.776154 4.349948 2.490867 3.401652 2.727669 3.760331 0.000000 4.679093 3.731194 5.625767 6.764749 2.196940 2.731733 3.461070 2.879649 1.105792 3.229592 4.445712 5.601239 7.925738 7.167047 8.918771 7.084222 2.594347 3.777659 3.684342 3.823153 2.560051 3.752691 1.791050 0.000000 4.142816 4.083408 4.787024 6.251993 2.219075 2.963556 2.670629 3.514172 1.105805 2.935763 4.415822 4.949231 7.357950 6.838697 8.099891 7.142632 3.440790 3.922968 2.772822 2.647050 3.719820 4.367892 1.791729 1.785053 0.000000 4.739942 5.400031 4.410863 6.270836 2.898426 2.189200 3.624641 4.261224 2.766427 1.107553 2.177401 4.982198 7.024367 7.190178 7.941219 7.342807 2.535502 3.090922 4.347887 3.242035 4.418908 4.651251 3.852436 2.713763 2.397720 0.000000 3.702301 5.328371 2.742543 4.843536 2.892899 2.179391 2.907460 4.321596 3.435590 1.106211 2.169165 3.549333 5.441600 5.964835 6.248447 6.363368 3.089881 2.516307 3.823975 2.193954 4.880933 4.471864 4.409057 3.858651 3.050728 1.784900 0.000000 5.794334 6.562021 5.094025 6.661050 4.294004 2.818002 5.219019 5.141739 4.737582 2.202714 1.107097 5.677277 7.090423 7.626108 8.268098 7.422531 2.574389 3.108271 6.182224 4.980884 5.172090 5.027896 5.818409 4.390902 4.772962 2.553871 3.101272 0.000000 4.983244 6.511600 3.737751 5.348254 4.292332 2.823103 4.742083 5.205336 5.150049 2.194783 1.106068 4.475105 5.536719 6.496553 6.659747 6.478779 3.144667 2.562984 5.815553 4.355923 5.587929 4.884925 6.193854 5.174984 5.115652 3.101331 2.515977 1.788946 0.000000 5.961721 7.309407 4.683509 6.682742 4.829744 3.524194 5.310312 6.029250 5.183812 2.202537 1.105525 5.601201 6.927819 7.878641 7.850479 8.007691 3.787454 3.777361 6.256937 4.712704 6.277910 6.003181 6.280469 5.097914 4.847122 2.516922 2.523430 1.788130 1.785840 0.000000 2.295483 0.992077 4.630241 4.098230 2.797791 4.032990 2.599268 2.000020 3.680801 5.294122 6.516502 3.648956 5.573140 3.652438 6.436724 3.651044 4.484354 4.002016 2.401591 3.681930 2.863540 2.313324 3.375102 4.402349 4.437320 5.680562 5.289203 6.825601 6.510731 7.419303 0.000000 3.904213 6.618165 2.429455 2.101386 5.636544 5.170794 4.912643 6.075724 7.033189 5.392737 5.523085 2.532032 1.102843 3.408333 2.178479 4.078428 6.001101 4.232586 5.742147 4.692645 7.035906 5.433781 7.624352 7.673449 7.105905 6.442853 4.825999 6.311757 4.660162 6.040024 5.955584 0.000000 4.358087 6.721269 3.779539 2.103466 6.389575 6.132398 5.688389 6.414956 7.882398 6.706048 6.911948 3.279867 1.106571 2.644144 2.192492 3.138696 6.843906 5.116432 6.371096 5.767617 7.380706 5.625555 8.311291 8.531116 8.145918 7.753045 6.264424 7.555822 6.036372 7.573839 5.960903 1.788079 0.000000 2.380271 3.921377 3.910363 2.112510 4.699677 5.382945 3.766108 4.379022 5.952883 6.366045 7.304808 2.678061 3.388264 1.102407 3.951990 2.183267 6.121265 4.799314 3.868490 4.372524 5.419781 4.021612 5.916631 6.796444 6.388346 7.102152 5.979888 7.878479 6.891568 8.115547 2.954799 4.198734 3.675334 0.000000 3.713193 5.550708 4.400819 2.094966 6.086760 6.433066 5.191361 5.799574 7.467040 7.309358 7.973017 3.338504 2.597007 1.106385 3.023666 2.185606 7.159839 5.621041 5.479272 5.596542 6.817659 5.197992 7.563692 8.256225 7.854637 8.194174 6.870456 8.580206 7.338588 8.744712 4.630724 3.643320 2.484473 1.779909 0.000000 4.352873 7.235249 3.126948 2.804295 6.520820 6.532753 5.283408 7.106092 7.689671 6.608541 7.110243 3.179412 2.185744 3.825351 1.103412 5.155043 7.547371 5.847204 5.744478 4.919530 8.180773 6.743932 8.068679 8.568599 7.564770 7.474618 5.741544 8.057006 6.474557 7.454389 6.404459 2.506346 3.105073 4.191169 3.687800 0.000000 4.738606 7.304188 4.255877 2.793290 7.168961 7.320844 5.986027 7.386432 8.455098 7.722861 8.254825 3.787050 2.203123 3.138680 1.105506 4.446727 8.241409 6.525376 6.335820 5.930020 8.470624 6.896206 8.694409 9.332880 8.528792 8.629951 6.994256 9.086755 7.551949 8.762798 6.378973 3.107087 2.570759 3.623180 2.515617 1.792727 0.000000 5.544763 8.324499 4.300507 3.467730 7.711673 7.513727 6.657854 8.113530 9.026490 7.665647 7.889521 4.278264 2.187827 4.292085 1.105510 5.349734 8.419168 6.647488 7.223511 6.388351 9.157431 7.540315 9.460351 9.814431 9.004244 8.642444 6.916184 8.758125 7.062100 8.260639 7.486787 2.532050 2.520789 4.987463 3.855986 1.789992 1.788666 0.000000 2.874452 3.486850 4.295776 2.815866 4.149042 4.388723 4.064030 3.342981 5.598029 5.697195 6.337304 3.202050 3.914560 2.189988 5.176770 1.103615 4.748992 3.634479 4.560901 4.829909 4.156004 2.453171 5.771397 6.089819 6.310840 6.510586 5.727708 6.607567 5.863044 7.337439 2.955719 4.347843 3.808074 2.527552 3.103253 5.610868 5.202862 6.007960 0.000000 4.045824 5.259086 4.730373 2.793064 5.663448 5.607311 5.408110 5.057640 7.181565 6.712947 7.067728 3.761084 3.235928 2.199841 4.501606 1.105133 6.006697 4.640787 5.992311 5.954177 5.856732 4.095318 7.450865 7.675952 7.785400 7.668215 6.632686 7.399465 6.349180 7.998784 4.640893 3.787927 2.653106 3.107909 2.555361 5.240512 4.505155 5.097312 1.790121 0.000000 4.094689 4.568220 5.522083 3.471508 5.754982 6.149104 5.433711 4.858428 7.125871 7.420258 8.067816 4.327985 4.343790 2.189559 5.314317 1.105553 6.527166 5.393509 5.706800 6.200739 5.632273 4.096788 7.125590 7.689608 7.830479 8.232414 7.344513 8.373101 7.525436 9.038108 3.891223 5.099043 3.963475 2.529992 2.517619 5.946921 4.998816 6.087934 1.789841 1.789510 0.000000 C12H25NO3 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 0 206.1332999999999 AuxInfo=1/0/N:11,15,16,9,10,13,14,6,8,7,12,5,4,2,3,1/E:(2,3)(6,7)/CRV:11.3,15.1/rA:41OOO1NCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s5;s5;s6;s10;s1s3s4;s4;s4;s13;s14;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;s2;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6358835 0.3296242 0.2545056 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= 10731 NPrTT= 53061 LenC2= 9868 LenP2D= 31570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.57D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 207 207 207 207 207 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -751.287528378618 -751.249341334067 0.038187044551 -751.557127493311 -0.307786159244 -751.374404132862 0.182723360449 -751.693577065240 -0.319172932377 -751.731427635457 -0.037850570218 -751.732395205565 -0.000967570108 -751.732572970015 -0.000177764450 -751.732604409408 -0.000031439394 -751.732607840804 -0.000003431395 -751.732606466720 0.000001374083 -751.732608546441 -0.000002079721 -751.732608504084 0.000000042357 -751.732608571637 -0.000000067552 -751.732608576259 -0.000000004622 -751.732608576371 -0.000000000113 -751.732608576417 -0.000000000045 -751.732608576 17 7.479291976038e+02 -4.247127651577e+03 1.500600904525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283758. IVT= 153808 IEndB= 153808 NGot= 939524096 MDV= 693937199 LenX= 693937199 LenY= 693892658 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= 22155 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250141799. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 1.52D+02 5.30D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 6.01D+01 2.70D+00. 123 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 9.70D-02 4.05D-02. 123 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 3.27D-05 4.61D-04. 52 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.17D-09 3.86D-06. 3 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 1.12D-13 4.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 547 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.749 -0.301 151.091 -6.294 -1.525 123.383 248.754 5.761 249.262 -14.646 -5.422 200.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2990.600S 2017-11-17T02:41:48.000+01:00 -18.79756 -18.74841 -18.73946 -14.03535 -10.03798 -9.94402 -9.94268 -9.93837 -9.93272 -9.91190 -9.89557 -9.89192 -9.88530 -9.88027 -9.87933 -9.87220 -0.99905 -0.92186 -0.91245 -0.86372 -0.74455 -0.70495 -0.68800 -0.67889 -0.63175 -0.61199 -0.59505 -0.58704 -0.57744 -0.52328 -0.50273 -0.47879 -0.47761 -0.44490 -0.43093 -0.42658 -0.41411 -0.41088 -0.39546 -0.39175 -0.38736 -0.38248 -0.36553 -0.35816 -0.35408 -0.35048 -0.34391 -0.33909 -0.33103 -0.32456 -0.31792 -0.31548 -0.31422 -0.30960 -0.30137 -0.29542 -0.29175 -0.27607 -0.27075 -0.25502 -0.24092 -0.22491 -0.20921 -0.20664 -0.00379 0.02781 0.06382 0.07629 0.08372 0.08578 0.09253 0.09536 0.10464 0.10850 0.11498 0.11831 0.12356 0.12819 0.13495 0.14041 0.14542 0.14901 0.15164 0.15233 0.16197 0.16407 0.16824 0.17298 0.17857 0.18080 0.18672 0.18736 0.19291 0.19749 0.20390 0.20508 0.20722 0.21306 0.21569 0.22657 0.23012 0.23871 0.24299 0.24669 0.25876 0.26797 0.27369 0.27586 0.27871 0.28936 0.30110 0.31245 0.31666 0.32679 0.33495 0.34755 0.34890 0.35451 0.35994 0.36580 0.38560 0.39107 0.39382 0.40298 0.40837 0.42424 0.43027 0.43575 0.44250 0.46366 0.46483 0.46538 0.48782 0.49718 0.50341 0.51915 0.53438 0.56091 0.58675 0.61419 0.64838 0.65336 0.67570 0.68675 0.72446 0.74410 0.77401 0.78483 0.82284 0.83620 0.85469 0.86148 0.88714 0.89175 0.90611 0.90888 0.92079 0.94072 0.96297 0.96658 0.98481 0.99038 1.02600 1.03280 1.04777 1.05830 1.06102 1.08163 1.08648 1.08829 1.09252 1.10290 1.11182 1.11570 1.12793 1.14595 1.15599 1.16084 1.16945 1.17620 1.20439 1.23023 1.26114 1.26431 1.29035 1.32279 1.32874 1.40116 1.44152 1.45925 1.48429 1.71013 1.73381 1.82159 22.37400 22.46291 22.50574 22.52673 22.57113 22.60602 22.62014 22.62676 22.64201 22.66013 22.68603 22.70329 31.50784 41.50975 41.54551 41.57129 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 O O O N 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 H -0.338977 -0.443879 -0.304049 -0.145705 0.402431 -0.413109 -0.447093 -0.415005 -0.788287 -0.383412 -0.701059 0.319159 -0.355038 -0.348723 -0.652888 -0.660640 0.189512 0.203238 0.247512 0.252548 0.222581 0.193830 0.242454 0.216582 0.219105 0.205713 0.232239 0.201764 0.218419 0.215531 0.357127 0.254311 0.209517 0.237980 0.210734 0.245595 0.207571 0.217641 0.240011 0.214899 0.219859 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 O O O N C C C C C C C C C C C C -0.338977 -0.086752 -0.304049 -0.145705 0.402431 -0.020359 0.052967 0.001406 -0.110146 0.054539 -0.065345 0.319159 0.108790 0.099991 0.017919 0.014129 0.00000 -1.03457983e+00 -1.68191544e-02 3.72603740e-01 1.72749376e+02 -3.01353023e-01 1.51091482e+02 -6.29394954e+00 -1.52451592e+00 1.23383346e+02 -17.3758 -11.8256 -4.4778 -0.0006 -0.0005 -0.0003 10.8246 30.9203 37.7966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1345 30.5247 37.6829 53.8163 61.4491 67.0140 85.5254 99.1443 120.6251 126.8045 150.1027 177.1342 216.2075 221.7030 234.8485 236.3619 254.9289 260.5093 298.9037 313.0381 315.2788 331.4337 366.3736 375.4631 397.4726 432.0821 482.0326 516.9199 562.9230 576.9371 598.3718 688.4509 730.4143 737.5906 768.7491 777.4693 785.3991 856.6578 863.0351 872.9774 898.5702 929.7778 941.2844 946.5123 971.6047 985.7139 994.3255 1038.7065 1043.6389 1055.1803 1077.7291 1082.8930 1096.7630 1100.2492 1139.9195 1149.2954 1173.5738 1213.8010 1216.3686 1221.5515 1254.1953 1269.5973 1275.2222 1300.6861 1304.0041 1312.4972 1343.5983 1346.3342 1354.0768 1357.9589 1364.4999 1370.0749 1385.6041 1386.0272 1386.8017 1388.9377 1403.2717 1451.0084 1457.3803 1458.8135 1460.8050 1467.8622 1469.3739 1470.4929 1476.6095 1477.7994 1479.2157 1482.6267 1484.3957 1485.2110 1486.6882 1643.6277 2947.7382 2963.4075 2970.3059 2974.8955 2984.1374 2984.9775 2985.8048 3002.0004 3003.0861 3009.0281 3034.9223 3039.3760 3063.8868 3068.3618 3068.4893 3069.5566 3071.0327 3073.7707 3076.2703 3085.2221 3085.6101 3098.2636 3101.1457 3104.6236 3540.7636 3.7487 3.4871 2.9050 3.4039 2.4299 2.5618 2.8310 4.5224 2.7543 3.7716 3.3224 2.1116 1.0555 3.1081 1.4851 1.1566 1.2177 2.0005 2.5314 2.7264 2.4121 3.2174 2.9545 2.7146 2.2331 2.7852 2.5726 1.2666 2.5829 4.0048 3.4168 10.9060 2.3978 1.4139 3.2470 1.1565 1.2371 1.4016 2.3586 2.5934 1.8233 1.8364 2.1001 1.8837 2.9458 2.7396 1.7589 3.1468 1.8932 2.0268 2.0102 1.8639 1.7759 2.0813 1.8904 1.7090 2.0620 2.7851 2.7789 1.6015 1.5796 1.2612 1.3293 1.4234 1.3402 1.2242 1.2583 1.2303 1.4553 1.3244 1.3222 1.2103 1.2153 1.2162 1.2261 1.2206 1.9604 1.0770 1.0956 1.0712 1.0798 1.0470 1.0514 1.0644 1.0686 1.0577 1.0620 1.0587 1.0692 1.0577 1.0884 8.1069 1.0608 1.0645 1.0359 1.0363 1.0607 1.0357 1.0356 1.0642 1.0949 1.0641 1.0579 1.1009 1.0988 1.0992 1.1003 1.0994 1.0984 1.1006 1.1001 1.0983 1.0986 1.1021 1.1023 1.1077 1.0658 0.0002 0.0019 0.0024 0.0058 0.0054 0.0068 0.0122 0.0262 0.0236 0.0357 0.0441 0.0390 0.0291 0.0900 0.0483 0.0381 0.0466 0.0800 0.1333 0.1574 0.1413 0.2082 0.2337 0.2255 0.2079 0.3064 0.3522 0.1994 0.4822 0.7854 0.7208 3.0455 0.7537 0.4532 1.1306 0.4119 0.4496 0.6060 1.0351 1.1645 0.8674 0.9353 1.0963 0.9943 1.6384 1.5683 1.0246 2.0003 1.2149 1.3296 1.3757 1.2878 1.2586 1.4844 1.4473 1.3300 1.6732 2.4176 2.4225 1.4080 1.4640 1.1978 1.2736 1.4188 1.3427 1.2425 1.3384 1.3139 1.5721 1.4389 1.4504 1.3385 1.3747 1.3765 1.3894 1.3873 2.2745 1.3360 1.3710 1.3432 1.3576 1.3291 1.3375 1.3560 1.3728 1.3610 1.3691 1.3712 1.3881 1.3747 1.4174 12.9036 5.4309 5.5079 5.3846 5.4033 5.5650 5.4369 5.4395 5.6504 5.8180 5.6763 5.7409 5.9921 6.0772 6.0974 6.1037 6.1032 6.1037 6.1265 6.1341 6.1593 6.1628 6.2331 6.2459 6.2904 7.8725 1.2183 0.2945 0.3593 2.2121 0.3345 0.4304 0.9553 3.8161 1.6824 0.0718 1.8929 1.0708 0.3206 1.9531 2.6945 0.1056 0.5705 1.6617 5.3717 0.4902 2.5842 1.4667 20.1688 17.6336 0.5112 17.3397 7.9918 94.2130 11.6219 3.3290 3.7842 20.5269 6.2590 26.1202 8.7823 6.1852 8.5738 1.4804 0.0696 5.5353 21.1435 10.5102 10.6225 32.5885 133.0124 71.2428 37.1801 52.0968 22.1645 4.4817 14.2601 4.5483 23.9505 10.3799 153.1744 58.6432 2.4501 0.4535 28.5536 5.0957 164.2433 0.9636 7.4708 4.0616 21.6434 3.3589 1.7787 19.4683 4.1046 9.9713 4.5433 18.6902 6.5044 17.6855 36.2394 29.7327 96.8272 6.3600 27.8996 20.0543 3.6372 2.5621 13.7196 4.2181 13.7176 2.5105 24.8138 13.8557 19.9505 7.1586 14.5161 370.8703 14.1517 70.0136 50.5734 16.1297 30.4451 26.6375 21.0322 34.9933 27.7191 38.0128 31.0521 6.8989 20.1477 3.1077 45.6593 2.9947 68.7992 58.8170 39.9813 57.1486 22.5958 25.5013 46.4850 8.4514 9.9408 8 8 8 7 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 1 0.01 0.01 0.01 0.05 -0.04 -0.12 -0.03 0.00 -0.15 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.02 -0.06 0.03 0.00 0.00 -0.01 0.03 -0.07 -0.07 0.01 0.04 -0.03 -0.06 -0.03 0.09 -0.05 -0.08 0.15 -0.01 0.02 -0.05 -0.01 0.04 -0.07 0.04 0.05 0.14 -0.05 -0.09 -0.07 0.07 0.20 0.18 -0.02 -0.08 0.02 -0.02 -0.11 0.04 -0.01 0.01 -0.02 0.01 0.00 0.00 0.04 -0.07 -0.09 0.03 -0.12 -0.06 0.03 0.06 -0.07 0.01 0.03 -0.02 -0.01 0.07 0.01 -0.07 0.01 0.07 -0.08 0.00 0.12 -0.03 -0.11 0.12 -0.04 -0.12 0.18 -0.08 -0.05 0.19 0.05 -0.06 -0.10 -0.02 0.08 -0.18 0.03 0.12 -0.03 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