Gaussian 09 GINC-KIMIK2067 CBGUSER 000294819 EM64L-G09RevD.01 17-Apr-2018 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:16,12,13,10,11,15,6,8,9,14,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:10.3,14.1/rA:39OOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s4;s5;s5;s7;s7;s2s3s7;s2;s15;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23917.inp" -scrdir="/scratch/" chk=000294819.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294819 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 8 9 14 15 14 5 6 9 8 10 11 7 17 18 12 13 14 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 35 36 37 38 39 1.4451 1.4479 1.3781 1.4622 1.2076 1.5141 1.4865 1.4904 1.5613 1.5349 1.5332 1.5569 1.1111 1.1177 1.5313 1.5326 1.5442 1.1011 1.0992 1.1037 1.1087 1.0951 1.0979 1.0971 1.0935 1.0976 1.0969 1.1003 1.0969 1.0945 1.101 1.0952 1.0962 1.5147 1.1046 1.1047 1.0961 1.1008 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 14 5 5 6 4 4 4 8 8 10 4 4 4 7 7 17 6 6 6 12 12 13 1 1 1 5 5 19 1 1 1 4 4 21 5 5 5 23 23 24 5 5 5 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 3 2 2 2 16 16 35 15 15 15 37 37 38 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 15 6 9 9 8 10 11 10 11 11 7 17 18 17 18 18 12 13 14 13 14 14 5 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 7 7 16 35 36 35 36 36 37 38 39 38 39 39 107.5501 118.2558 116.9978 107.5569 114.3599 103.4312 114.8482 107.3047 109.386 111.3551 110.3479 110.2687 113.1171 110.1689 109.6164 107.6332 105.8114 112.2529 111.0884 109.2748 111.2545 106.5111 106.1512 105.7752 108.0863 104.3307 113.1236 114.5742 110.2621 107.4445 104.9121 107.613 115.8992 108.6984 111.8272 111.2282 111.8882 111.5379 106.9239 107.5076 107.5067 111.7212 111.3195 110.9679 108.2607 107.9751 106.3767 111.256 110.7883 112.2942 106.9977 107.1867 108.0827 109.8593 112.0707 111.9104 106.8648 107.7582 108.1568 121.295 110.4864 128.2024 109.7796 101.0065 108.5303 113.301 112.5538 110.9688 111.4965 111.0124 111.6357 107.4282 107.8621 107.191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 9 9 9 8 8 8 15 15 14 14 14 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 10 10 10 4 4 4 17 17 17 18 18 18 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 12 12 13 13 2 2 2 35 35 35 36 36 36 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 8 8 8 9 9 9 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 5 19 20 4 21 22 3 7 16 35 36 8 10 11 8 10 11 7 17 18 7 17 18 1 21 22 1 21 22 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 13 14 12 13 14 12 13 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 3 2 3 2 3 37 38 39 37 38 39 37 38 39 29.6246 -91.8123 150.8361 -25.9675 -149.8496 90.9257 1.4077 -179.9409 78.7742 -161.3459 -44.622 136.4565 17.3346 -105.7337 6.1614 -112.9605 123.9712 141.9726 -94.8814 23.3097 -90.9918 32.1542 150.3453 11.3951 128.2953 -104.7854 -120.358 -3.4578 123.4615 -21.6076 96.5188 -135.9388 101.2144 -140.6592 -13.1168 -136.5518 -18.4254 109.117 -179.2547 -59.7422 60.7278 65.0039 -175.4837 -55.0137 -57.8313 61.6811 -177.8489 -173.7139 -52.5461 65.7279 -61.1917 59.976 178.2501 60.4849 -178.3474 -60.0734 64.9738 -60.3074 -177.0961 -60.1912 174.5276 57.7389 -174.8243 59.8945 -56.8942 169.7843 -71.3217 49.6409 -65.0256 53.8684 174.8311 50.2272 169.1212 -69.9162 59.1528 -59.4869 178.8098 -66.6858 174.6746 52.9713 177.839 59.1993 -62.5039 17.6969 -163.7696 139.17 -42.2965 -102.1783 76.3553 172.0049 -68.252 51.2838 59.9317 179.6748 -60.7895 -66.9938 52.7492 172.285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 234 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9379 LenP2D= 30586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.06D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00169 0.00317 0.00328 0.00332 0.00349 0.00410 0.00559 0.00706 0.00809 0.00951 0.01565 0.02082 0.04166 0.04323 0.04389 0.04538 0.04687 0.05106 0.05173 0.05324 0.05449 0.05481 0.05502 0.05530 0.05552 0.05588 0.05597 0.05633 0.05657 0.05791 0.05833 0.05846 0.05901 0.06435 0.06851 0.07352 0.07711 0.09476 0.09605 0.10777 0.11072 0.11402 0.11711 0.12376 0.13054 0.13792 0.14677 0.15253 0.15619 0.15745 0.15937 0.15980 0.15998 0.16001 0.16007 0.16010 0.16027 0.16065 0.16111 0.16118 0.16137 0.16209 0.16477 0.17406 0.19430 0.21091 0.22222 0.23752 0.24573 0.25516 0.25602 0.26158 0.27103 0.27726 0.28901 0.29085 0.29382 0.30590 0.30903 0.30944 0.31930 0.32478 0.32529 0.32937 0.33151 0.33184 0.33350 0.33571 0.33610 0.33645 0.33705 0.33759 0.33880 0.34007 0.34018 0.34031 0.34080 0.34114 0.34180 0.34209 0.34285 0.34330 0.34429 0.34566 0.34618 0.35448 0.38014 0.38096 0.49629 0.91228 RFO step: Lambda=-1.32487095D-07. 1 2 3 0.00204455 0.00000167 0.00000000 0.00000352 0.00000333 0.00000333 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 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 D97 D98 2.79070 2.77961 2.65054 2.82630 2.36826 2.85789 2.77593 2.81218 2.92503 2.94089 2.91127 2.97671 2.11175 2.08463 2.92021 2.93769 2.90958 2.09704 2.08144 2.10440 2.09493 2.08987 2.08818 2.08788 2.08995 2.08591 2.08916 2.08429 2.08434 2.08874 2.08632 2.08572 2.08845 2.89372 2.08242 2.08671 2.09012 2.08391 2.08623 1.84289 2.03488 2.06596 1.88701 2.04300 1.72911 1.97526 1.93710 1.91891 1.95763 1.93730 1.99234 1.94451 1.90205 1.88619 1.86394 1.86932 1.95131 1.91295 1.87969 1.92203 1.89696 1.89971 1.81907 1.93012 1.86693 1.93150 1.98595 1.92629 1.85870 1.87502 1.90765 1.96907 1.94569 1.90519 1.92817 1.94496 1.93026 1.87480 1.88981 1.89398 1.93180 1.92879 1.93772 1.90111 1.87740 1.88547 1.92996 1.91529 1.94833 1.89438 1.87203 1.90254 1.88945 1.94096 1.93748 1.89946 1.90064 1.89516 2.13505 1.93903 2.20907 1.93527 1.80800 1.89299 1.95681 1.94091 1.92474 1.91551 1.93237 1.93677 1.88747 1.88758 1.90290 0.63190 -1.44430 2.74064 -0.29511 -2.40915 1.80893 -0.00128 3.13164 1.49338 -2.68753 -0.64253 2.89681 0.86584 -1.32580 0.52134 -1.50963 2.58192 2.41421 -1.72655 0.33234 -1.56037 0.58206 2.64095 -0.16285 1.88993 -2.24225 -2.54980 -0.49702 1.65399 -0.69741 1.37785 -2.72463 1.37617 -2.83175 -0.65105 -2.74247 -0.66721 1.51349 -3.12817 -1.04539 1.06297 1.23967 -2.96074 -0.85238 -0.93664 1.14614 -3.02868 -3.02916 -0.92155 1.17030 -1.11293 0.99468 3.08654 1.04133 -3.13425 -1.04240 1.05195 -1.08434 3.13469 -1.12193 3.02497 0.96082 -3.12797 1.01893 -1.04522 2.97607 -1.21784 0.89340 -1.17602 0.91325 3.02449 0.90355 2.99282 -1.17913 0.99193 -1.09394 3.07717 -1.16169 3.03562 0.92354 3.04360 0.95773 -1.15435 0.95226 -2.19846 3.06930 -0.08143 -1.12039 2.01207 3.05859 -1.14224 0.97335 1.04714 3.12949 -1.03811 -1.11681 0.96555 3.08113 0.00001 0.00005 0.00015 -0.00004 -0.00009 0.00000 0.00000 -0.00007 -0.00002 0.00001 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00007 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00007 0.00011 0.00018 -0.00006 -0.00006 -0.00008 -0.00010 -0.00010 -0.00012 0.00000 0.00001 0.00019 0.00000 0.00001 -0.00005 -0.00022 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00004 -0.00005 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00017 0.00005 0.00024 0.00005 0.00015 -0.00010 -0.00005 0.00011 -0.00018 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-0.00058 -0.00059 -0.00057 0.00080 0.00076 0.00055 0.00088 0.00084 0.00063 0.00084 0.00080 0.00058 0.00071 0.00061 0.00065 0.00072 0.00062 0.00066 0.00116 0.00106 0.00110 0.00006 -0.00004 0.00003 0.00013 0.00003 0.00010 -0.00012 -0.00022 -0.00015 0.00127 0.00172 0.00096 0.00141 0.00124 0.00169 0.00014 0.00011 0.00012 0.00009 0.00005 0.00006 0.00025 0.00022 0.00022 0.00006 0.00015 0.00022 -0.00017 -0.00010 -0.00006 0.00003 -0.00019 0.00000 0.00007 -0.00008 0.00012 -0.00003 -0.00003 -0.00002 -0.00013 -0.00002 -0.00007 0.00001 0.00007 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00016 -0.00011 0.00000 -0.00005 -0.00007 0.00004 -0.00002 -0.00010 0.00011 0.00013 -0.00014 0.00011 0.00003 -0.00008 0.00000 -0.00003 -0.00004 -0.00005 0.00009 0.00009 -0.00001 -0.00009 -0.00002 0.00002 0.00005 -0.00019 0.00005 0.00009 -0.00002 0.00003 -0.00022 0.00017 0.00008 0.00007 -0.00013 0.00010 -0.00007 -0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00003 0.00006 0.00004 0.00004 0.00005 0.00006 -0.00006 -0.00002 -0.00008 -0.00010 0.00000 0.00011 0.00002 0.00008 0.00004 0.00001 -0.00008 -0.00006 -0.00004 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00086 -0.00095 -0.00083 0.00121 0.00122 0.00141 0.00017 0.00012 0.00019 0.00027 0.00026 0.00050 0.00035 0.00063 0.00066 0.00052 0.00080 -0.00033 -0.00022 -0.00030 -0.00050 -0.00039 -0.00047 -0.00117 -0.00138 -0.00144 -0.00104 -0.00125 -0.00131 0.00012 0.00022 0.00029 0.00017 0.00026 0.00034 0.00016 0.00026 0.00033 0.00017 0.00017 0.00013 0.00006 0.00006 0.00002 -0.00009 -0.00009 -0.00013 0.00002 0.00000 0.00003 0.00009 0.00007 0.00010 0.00023 0.00020 0.00024 0.00048 0.00046 0.00040 0.00036 0.00034 0.00028 0.00042 0.00040 0.00034 0.00035 0.00029 0.00030 0.00042 0.00036 0.00037 0.00033 0.00027 0.00028 0.00013 0.00015 0.00018 0.00015 0.00017 0.00019 0.00027 0.00029 0.00032 0.00059 0.00054 0.00053 0.00047 0.00045 0.00040 0.00025 0.00024 0.00024 0.00012 0.00012 0.00012 0.00025 0.00025 0.00025 0.00013 0.00027 0.00040 -0.00023 -0.00016 -0.00014 -0.00007 -0.00029 -0.00013 0.00006 -0.00007 0.00032 -0.00003 -0.00002 -0.00007 -0.00035 -0.00003 -0.00007 0.00004 0.00010 -0.00006 -0.00001 -0.00004 -0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00004 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00006 0.00023 0.00002 0.00007 -0.00005 -0.00007 0.00001 -0.00006 0.00009 0.00007 0.00010 0.00002 -0.00004 -0.00007 -0.00005 0.00003 -0.00016 0.00012 -0.00023 0.00006 -0.00008 0.00030 -0.00018 0.00003 -0.00016 0.00023 0.00010 -0.00005 -0.00012 -0.00026 0.00008 0.00012 0.00025 -0.00009 0.00013 0.00004 -0.00033 0.00000 0.00008 0.00009 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00004 0.00002 -0.00011 0.00007 0.00005 0.00009 0.00009 0.00009 -0.00002 -0.00008 -0.00017 -0.00009 -0.00006 0.00016 0.00009 0.00012 0.00011 -0.00004 -0.00013 -0.00013 -0.00005 -0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00007 -0.00026 -0.00012 0.00052 0.00057 0.00078 -0.00003 0.00035 0.00047 0.00054 0.00050 0.00118 0.00132 0.00127 0.00081 0.00094 0.00089 -0.00074 -0.00073 -0.00071 -0.00034 -0.00034 -0.00032 -0.00082 -0.00113 -0.00098 -0.00126 -0.00158 -0.00143 -0.00041 -0.00036 -0.00016 -0.00054 -0.00049 -0.00029 -0.00042 -0.00038 -0.00017 0.00008 0.00019 0.00011 0.00022 0.00034 0.00025 0.00010 0.00021 0.00012 -0.00039 -0.00042 -0.00037 -0.00039 -0.00043 -0.00038 -0.00035 -0.00039 -0.00033 0.00128 0.00123 0.00094 0.00124 0.00119 0.00090 0.00126 0.00121 0.00092 0.00106 0.00090 0.00095 0.00114 0.00098 0.00103 0.00149 0.00133 0.00138 0.00020 0.00011 0.00021 0.00028 0.00019 0.00029 0.00016 0.00007 0.00017 0.00186 0.00226 0.00149 0.00188 0.00169 0.00209 0.00039 0.00035 0.00036 0.00021 0.00017 0.00018 0.00050 0.00047 0.00047 2.79082 2.77988 2.65094 2.82607 2.36811 2.85775 2.77585 2.81189 2.92490 2.94096 2.91120 2.97702 2.11172 2.08461 2.92014 2.93734 2.90955 2.09697 2.08148 2.10450 2.09487 2.08986 2.08814 2.08784 2.08994 2.08589 2.08914 2.08431 2.08434 2.08869 2.08632 2.08572 2.08845 2.89375 2.08246 2.08672 2.09011 2.08391 2.08620 1.84291 2.03482 2.06620 1.88704 2.04307 1.72906 1.97518 1.93711 1.91885 1.95773 1.93737 1.99244 1.94453 1.90201 1.88613 1.86389 1.86935 1.95115 1.91307 1.87946 1.92209 1.89688 1.90001 1.81890 1.93015 1.86677 1.93173 1.98605 1.92625 1.85857 1.87477 1.90773 1.96919 1.94593 1.90509 1.92830 1.94500 1.92993 1.87480 1.88989 1.89407 1.93177 1.92877 1.93771 1.90111 1.87741 1.88552 1.92997 1.91525 1.94835 1.89427 1.87210 1.90259 1.88954 1.94106 1.93756 1.89944 1.90056 1.89498 2.13496 1.93897 2.20923 1.93536 1.80812 1.89310 1.95677 1.94078 1.92461 1.91546 1.93236 1.93681 1.88748 1.88761 1.90289 0.63183 -1.44456 2.74052 -0.29459 -2.40857 1.80972 -0.00131 3.13198 1.49384 -2.68699 -0.64203 2.89799 0.86715 -1.32453 0.52215 -1.50869 2.58281 2.41347 -1.72728 0.33163 -1.56071 0.58172 2.64063 -0.16367 1.88879 -2.24323 -2.55106 -0.49860 1.65256 -0.69782 1.37749 -2.72479 1.37563 -2.83224 -0.65134 -2.74290 -0.66759 1.51332 -3.12808 -1.04520 1.06308 1.23989 -2.96041 -0.85213 -0.93654 1.14635 -3.02856 -3.02954 -0.92197 1.16994 -1.11332 0.99426 3.08616 1.04097 -3.13463 -1.04273 1.05323 -1.08311 3.13564 -1.12069 3.02616 0.96172 -3.12671 1.02013 -1.04431 2.97713 -1.21695 0.89435 -1.17488 0.91422 3.02552 0.90504 2.99415 -1.17775 0.99213 -1.09383 3.07738 -1.16141 3.03581 0.92383 3.04376 0.95780 -1.15418 0.95413 -2.19620 3.07079 -0.07954 -1.11870 2.01416 3.05898 -1.14188 0.97371 1.04735 3.12967 -1.03793 -1.11631 0.96601 3.08160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000017 0.009742 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.397894e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 8 9 14 15 14 5 6 9 8 10 11 7 17 18 12 13 14 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 35 36 37 38 39 1.4768 1.4709 1.4026 1.4956 1.2532 1.5123 1.469 1.4881 1.5479 1.5563 1.5406 1.5752 1.1175 1.1031 1.5453 1.5546 1.5397 1.1097 1.1015 1.1136 1.1086 1.1059 1.105 1.1049 1.106 1.1038 1.1055 1.103 1.103 1.1053 1.104 1.1037 1.1052 1.5313 1.102 1.1042 1.106 1.1028 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 14 5 5 6 4 4 4 8 8 10 4 4 4 7 7 17 6 6 6 12 12 13 1 1 1 5 5 19 1 1 1 4 4 21 5 5 5 23 23 24 5 5 5 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 2 2 3 2 2 2 16 16 35 15 15 15 37 37 38 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 15 6 9 9 8 10 11 10 11 11 7 17 18 17 18 18 12 13 14 13 14 14 5 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 3 7 7 16 35 36 35 36 36 37 38 39 38 39 39 105.59 116.5898 118.371 108.118 117.055 99.0709 113.1738 110.9879 109.9454 112.1642 110.9991 114.1526 111.4125 108.9793 108.0708 106.7958 107.1039 111.8017 109.6042 107.6982 110.124 108.6876 108.8456 104.2253 110.5877 106.9671 110.6669 113.7866 110.3684 106.4954 107.4309 109.3 112.8191 111.4796 109.1592 110.4761 111.4382 110.5955 107.4179 108.2782 108.5171 110.6841 110.5113 111.023 108.9257 107.5672 108.0293 110.5787 109.7383 111.631 108.5399 107.2594 109.0073 108.2573 111.2091 111.0093 108.8313 108.8985 108.5845 122.3294 111.0982 126.5703 110.8828 103.5909 108.4602 112.1168 111.2057 110.2794 109.7506 110.7166 110.969 108.1442 108.1501 109.0282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 9 9 9 8 8 8 15 15 14 14 14 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 8 8 8 10 10 10 4 4 4 17 17 17 18 18 18 6 6 6 13 13 13 14 14 14 6 6 6 12 12 12 14 14 14 6 6 12 12 13 13 2 2 2 35 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 8 8 8 9 9 9 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 5 19 20 4 21 22 3 7 16 35 36 8 10 11 8 10 11 7 17 18 7 17 18 1 21 22 1 21 22 1 19 20 1 19 20 1 19 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 13 14 12 13 14 12 13 14 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 3 2 3 2 3 37 38 39 37 38 39 37 38 36.2053 -82.7525 157.0272 -16.9085 -138.034 103.6441 -0.0731 179.4295 85.5641 -153.9843 -36.8144 165.9749 49.6089 -75.9626 29.8705 -86.4955 147.933 138.324 -98.924 19.0416 -89.4024 33.3496 151.3152 -9.3308 108.2848 -128.4714 -146.0928 -28.4772 94.7666 -39.9588 78.9451 -156.11 78.8489 -162.2472 -37.3022 -157.1322 -38.2283 86.7167 -179.2307 -59.8965 60.9039 71.0278 -169.638 -48.8376 -53.6653 65.6689 -173.5307 -173.558 -52.8009 67.0535 -63.766 56.9912 176.8456 59.6636 -179.5792 -59.7248 60.2721 -62.128 179.6047 -64.2817 173.3182 55.051 -179.2196 58.3803 -59.887 170.5165 -69.7773 51.1879 -67.3811 52.3251 173.2903 51.7695 171.4757 -67.5591 56.8337 -62.6782 176.3087 -66.5601 173.928 52.9149 174.3857 54.8738 -66.1393 54.5606 -125.9627 175.8579 -4.6654 -64.1937 115.283 175.2445 -65.4453 55.7687 59.9966 179.3068 -59.4792 -63.9885 55.3217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:16,12,13,10,11,15,6,8,9,14,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:10.3,14.1/rA:39OOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s4;s5;s5;s7;s7;s2s3s7;s2;s15;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.951251 0.000000 6.892720 2.255283 0.000000 2.368847 4.046579 4.930191 0.000000 2.398437 4.874918 6.148219 1.514131 0.000000 3.474409 2.581708 3.688626 1.486469 2.558442 0.000000 4.603909 2.402750 2.479776 2.497366 3.797164 1.556867 0.000000 1.445062 6.135238 7.302011 2.414201 1.561273 3.672415 4.906241 0.000000 1.447891 4.991776 5.613687 1.490384 2.423898 2.501680 3.319245 2.333754 0.000000 3.298924 4.582370 6.325447 2.569402 1.534928 2.864152 4.309519 2.526752 3.508361 0.000000 3.628803 5.517140 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0.92553 0.22849 0.15399 0.22926 1.17425 0.81421 0.72922 0.68158 0.92069 0.90722 0.89012 0.23261 0.20525 0.16766 1.17420 0.81427 0.72313 0.71784 0.94127 0.91026 0.87758 0.23269 0.22201 0.15114 1.17421 0.81421 0.72443 0.71427 0.94269 0.90389 0.87727 0.23685 0.20021 0.15444 1.17460 0.81373 0.80388 0.26076 0.93950 0.79259 0.72756 0.07124 0.06221 0.16275 1.17441 0.81420 0.75240 0.58673 0.76451 0.89596 0.92885 0.08549 0.13897 0.11447 1.17419 0.81438 0.72790 0.67058 0.92510 0.93321 0.87697 0.20987 0.21922 0.13518 0.51432 0.27908 0.50939 0.26178 0.51971 0.27470 0.51875 0.24940 0.51842 0.26305 0.51974 0.27943 0.51416 0.25761 0.51535 0.26983 0.51348 0.25080 0.51583 0.27901 0.51285 0.26109 0.51463 0.26304 0.50944 0.23663 0.51428 0.25406 0.51582 0.27460 0.50751 0.23893 0.51516 0.27597 0.51287 0.25492 0.51596 0.26807 0.51130 0.26142 0.51097 0.26672 0.50888 0.23316 0.51104 0.26252 0.1958 1.8768 -1.7200 2.5533 -102.4479 -96.4094 -100.5693 -8.7778 -4.9616 -2.4170 -2.6391 3.3995 -0.7604 -8.7778 -4.9616 -2.4170 10.0779 -26.1493 -29.4087 -0.5607 31.6472 -42.9335 -22.0822 -12.7490 -8.7525 -7.7205 -4062.5109 -1042.5295 -809.8818 -85.4632 -43.4996 48.9354 39.0224 -22.2065 30.4527 -811.6247 -871.8734 -309.3833 -9.9761 10.7792 8.5570 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:16,12,13,10,11,15,6,8,9,14,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:10.3,14.1/rA:39OOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s4;s5;s5;s7;s7;s2s3s7;s2;s15;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.492821 0.000000 6.854983 2.327651 0.000000 2.370898 4.224201 4.857110 0.000000 2.387499 5.001113 6.103597 1.512330 0.000000 3.658998 2.838097 3.561676 1.468956 2.560515 0.000000 4.738235 2.427480 2.498105 2.555908 3.835952 1.575206 0.000000 1.476773 6.392092 7.183422 2.328330 1.547859 3.723485 4.848728 0.000000 1.470905 5.323232 5.438848 1.488141 2.429288 2.522101 3.401267 2.347761 0.000000 3.056277 5.164477 6.461149 2.561529 1.556254 3.047775 4.577822 2.541897 3.239626 0.000000 3.749436 5.018986 6.463745 2.515848 1.540576 3.235279 4.159184 2.562905 3.728600 2.552181 0.000000 4.710266 3.758509 2.820576 3.084049 4.574074 2.584055 1.545309 5.181133 3.265199 5.437497 5.147877 0.000000 5.285847 2.947282 3.495460 3.063369 4.023312 2.557563 1.554557 5.019254 4.156161 5.048117 3.784308 2.541189 0.000000 6.028341 1.402603 1.253231 3.856498 4.992711 2.515254 1.539682 6.172463 4.685892 5.390386 5.249482 2.506648 2.516660 0.000000 7.868113 1.495612 2.756351 5.663596 6.378145 4.238273 3.819898 7.804232 6.698632 6.335365 6.371948 4.971958 4.319940 2.466182 0.000000 8.015454 2.492878 3.321921 6.054374 6.715949 4.612259 4.552302 8.110247 6.908845 6.355879 6.973116 5.561414 5.404464 3.235340 1.531292 0.000000 3.803809 3.087169 3.470935 2.145973 3.165355 1.117489 2.195928 4.191335 2.656536 3.224949 4.119739 2.844847 3.511976 2.684492 4.262457 4.273252 0.000000 4.286406 2.440272 3.883235 2.104467 2.592006 1.103137 2.168507 4.032921 3.397542 2.807997 2.891861 3.506363 2.733704 2.700314 3.788728 4.214131 1.786283 0.000000 2.136548 6.740174 7.455075 2.730774 2.199947 4.171232 5.008593 1.109706 2.798771 3.494878 2.672125 5.239743 4.898463 6.446615 8.205385 8.685886 4.817042 4.517411 0.000000 2.084085 7.209757 8.134507 3.312690 2.232563 4.611450 5.854667 1.101453 3.267584 2.678749 3.083607 6.241090 6.029678 7.105420 8.568335 8.776845 4.977091 4.786266 1.815349 0.000000 2.094040 5.295313 5.204334 2.177168 3.123926 2.665136 3.593187 3.200879 1.113599 3.471921 4.526692 3.361149 4.681275 4.610826 6.537649 6.521934 2.315640 3.579751 3.829662 3.947753 0.000000 2.114337 5.711617 5.492883 2.156779 3.250432 3.092711 3.484853 2.968472 1.108588 4.281924 4.312684 2.926302 4.108812 4.866454 7.105690 7.446582 3.330067 4.068686 3.037205 3.947808 1.810911 0.000000 3.680955 6.006022 7.477199 3.511358 2.202065 4.081536 5.567725 2.883881 4.163412 1.105911 2.757206 6.477444 5.862267 6.367420 7.117559 7.139338 4.315703 3.703758 3.775071 2.627346 4.469459 5.169523 0.000000 3.929546 4.359142 5.864886 2.843556 2.213609 2.767511 4.260524 3.508592 3.760421 1.105015 2.866829 5.328825 4.798119 4.790273 5.405026 5.368300 2.872641 2.225585 4.370523 3.763351 3.837728 4.779928 1.782052 0.000000 2.704537 5.640907 6.635172 2.838308 2.202801 3.346764 4.905034 2.705755 3.009279 1.104859 3.511302 5.525950 5.629157 5.696617 6.765553 6.595588 3.196385 3.380817 3.788332 2.752786 2.964604 4.110622 1.791700 1.793670 0.000000 4.227486 5.940550 7.514279 3.476046 2.190920 4.248433 5.253392 2.853107 4.526701 2.803136 1.105955 6.239367 4.847110 6.288331 7.216083 7.756938 5.040645 3.817409 2.969279 2.984214 5.310009 5.160160 2.551218 3.238465 3.785381 0.000000 3.946337 5.299206 6.527774 2.719096 2.187117 3.550790 4.115198 2.795642 3.836677 3.515561 1.103818 4.940322 3.437589 5.354955 6.711498 7.483570 4.556580 3.410682 2.459304 3.478625 4.787336 4.141796 3.784962 3.866464 4.360644 1.798178 0.000000 4.538857 4.212014 5.927361 2.840280 2.194899 3.028685 3.845490 3.525614 4.252548 2.808635 1.105537 5.088459 3.420045 4.677908 5.477731 6.143248 3.934756 2.360076 3.718654 4.058035 4.900327 4.862815 3.084685 2.678369 3.845631 1.784212 1.787737 0.000000 5.770024 4.027438 2.624898 4.133878 5.596080 3.539030 2.191500 6.213413 4.339258 6.482936 6.018545 1.102957 2.850912 2.686364 5.053864 5.771246 3.793038 4.335099 6.178731 7.289066 4.419870 3.882935 7.511920 6.305853 6.608747 7.121087 5.713885 5.875931 0.000000 4.158161 4.588114 3.904290 2.850677 4.290790 2.903673 2.180785 4.616710 2.828490 5.382521 4.863428 1.102985 2.715071 3.466063 5.907777 6.540357 3.336929 3.868370 4.505613 5.703205 3.208759 2.199636 6.361677 5.486415 5.473852 5.917919 4.495711 5.021748 1.790734 0.000000 4.621390 4.096089 2.909231 3.330380 4.824390 2.784124 2.206573 5.356992 3.164963 5.457498 5.664948 1.105313 3.514745 2.832344 5.177556 5.467184 2.599160 3.790109 5.587522 6.350064 2.899155 2.931825 6.545728 5.350768 5.335549 6.719284 5.611976 5.640901 1.778103 1.797891 0.000000 4.648221 3.904481 4.440413 2.665046 3.506339 2.738379 2.170462 4.268230 3.691245 4.780095 3.218683 2.812365 1.104033 3.465937 5.335668 6.334184 3.782607 3.027352 3.975556 5.294431 4.439548 3.553525 5.523171 4.768182 5.372148 4.259114 2.641292 3.158460 3.290885 2.538737 3.782556 0.000000 5.772335 2.598283 3.837533 3.462210 4.090031 2.832173 2.208231 5.294043 4.774209 4.942193 3.553122 3.508714 1.103716 2.732217 3.892368 5.074376 3.807975 2.553186 5.241312 6.201860 5.283664 4.921246 5.639786 4.540542 5.678654 4.523795 3.357470 2.908798 3.821897 3.767355 4.378875 1.795473 0.000000 6.169563 3.419106 3.488785 4.055271 5.086508 3.531104 2.206788 5.976545 4.981082 6.146371 4.803836 2.743519 1.105158 2.822185 4.585554 5.802015 4.370494 3.767285 5.747548 7.015098 5.474445 4.741418 6.964884 5.885749 6.693594 5.841091 4.325697 4.443317 2.610616 2.952300 3.801509 1.797399 1.793615 0.000000 8.360116 2.055667 3.749490 6.108561 6.619247 4.772122 4.451627 8.111442 7.290685 6.546419 6.383144 5.751478 4.642066 3.287970 1.101969 2.197684 4.949709 4.110399 8.481665 8.818209 7.236011 7.742762 7.197359 5.572353 7.114164 7.125609 6.745592 5.383781 5.853720 6.598487 6.072814 5.620255 3.972632 4.924438 0.000000 8.455442 2.121812 2.438740 6.235064 7.112312 4.817777 4.061184 8.470376 7.183913 7.217678 7.104746 4.984117 4.508933 2.585114 1.104239 2.188027 4.851067 4.548203 8.788327 9.309379 7.019593 7.444045 8.052825 6.349480 7.611956 8.012224 7.310662 6.252058 4.824603 5.974697 5.221830 5.592423 4.228004 4.512659 1.810299 0.000000 9.106645 3.446767 4.131180 7.154973 7.776069 5.714893 5.598780 9.188869 8.010049 7.352652 7.974952 6.572547 6.373072 4.211568 2.170912 1.106043 5.368059 5.278239 9.770699 9.828798 7.597123 8.543165 8.080141 6.329813 7.593340 8.717219 8.495713 7.096163 6.688462 7.578236 6.469194 7.341117 5.985258 6.685155 2.538726 2.552273 0.000000 7.745763 2.800578 2.851717 5.923415 6.759554 4.486305 4.367612 8.038177 6.567680 6.440841 7.222324 5.110256 5.462926 3.053071 2.180740 1.102756 3.953985 4.347576 8.631621 8.744523 6.052707 7.044194 7.325910 5.548474 6.519250 8.073592 7.691896 6.514205 5.298259 6.137617 4.837822 6.366165 5.353467 5.822459 3.109681 2.510287 1.788589 0.000000 7.581082 2.728323 4.003307 5.736575 6.187661 4.383354 4.692672 7.605290 6.624462 5.622536 6.475915 5.817749 5.547381 3.634986 2.184854 1.103984 4.009461 3.838780 8.270066 8.165486 6.237146 7.302978 6.322970 4.583893 5.867378 7.158760 7.122462 5.654450 6.215098 6.701929 5.694906 6.360044 5.136072 6.128632 2.552929 3.106512 1.789650 1.796857 0.000000 0.8621821 0.2844387 0.2580300 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= 205 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9365 LenP2D= 30466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 205 205 205 205 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.093292173703 -750.234165673600 -0.140873499897 -750.370163744841 -0.135998071241 -749.313249626464 1.056914118377 -750.361664050962 -1.048414424499 -750.486209435515 -0.124545384552 -750.486997800031 -0.000788364516 -750.487264986735 -0.000267186704 -750.487305443972 -0.000040457238 -750.487307643108 -0.000002199136 -750.487514754437 -0.000207111329 -750.487515367732 -0.000000613295 -750.487515201818 0.000000165915 -750.487515546559 -0.000000344741 -750.487515573909 -0.000000027350 -750.487515574667 -0.000000000758 -750.487515574697 -0.000000000030 -750.487515574714 -0.000000000017 -750.487515575 18 7.474823854262e+02 -4.235469762674e+03 1.495418205959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.70326631e-02 7.38394034e-01 -6.76704727e-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 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 0.001477716 0.011801193 0.018222724 0.016302135 0.010302141 -0.005425348 -0.055659613 -0.040487362 0.013080467 -0.009233351 0.016100997 0.013228725 0.006350912 -0.005949456 -0.005653860 0.003360544 -0.003969700 -0.012320245 -0.012431525 0.009259909 0.003469676 0.001380450 -0.000882382 0.001852660 0.005444906 -0.009614820 -0.004348798 -0.004993403 0.004102448 0.000086432 0.001511064 -0.002357129 -0.003524981 0.001369946 -0.010764228 0.002680219 0.007438994 -0.008024075 -0.004415785 0.051176899 0.024246926 -0.008016087 -0.001272932 0.004865821 -0.008666439 -0.005912048 -0.000645507 0.008552603 0.001024433 -0.000297832 0.002262354 0.002058683 -0.008760681 0.009660401 0.003940485 -0.003453783 -0.007430729 0.002230130 0.001433603 -0.006866677 -0.006509884 -0.003944150 -0.003150578 -0.003278828 -0.003046991 0.004375133 0.006152176 0.000494085 -0.003107382 -0.001420211 0.001041247 -0.004008336 -0.000965194 0.002498734 0.005256779 0.006912550 0.003941402 -0.004975115 0.001703529 -0.003147612 0.003514273 -0.004791515 0.001379155 -0.003121418 -0.002649320 -0.000712611 -0.001719671 0.004992828 -0.001342465 -0.000266919 -0.000646253 0.005338575 0.005411066 0.002508094 0.000594288 0.002176063 -0.002026982 0.004827319 -0.005524765 -0.004953008 -0.003244918 0.000942428 -0.007094152 0.001197930 0.000335298 -0.002342509 0.001965423 0.000123133 -0.004625337 0.003691717 -0.002155802 -0.000860218 -0.002221355 -0.000538427 0.004329807 0.003784147 0.000006928 0.055659613 0.010046773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.504164637040 -750.504206879639 -0.000042242599 -750.504205204982 0.000001674658 -750.504207303635 -0.000002098654 -750.504207359996 -0.000000056361 -750.504207376229 -0.000000016233 -750.504207377755 -0.000000001525 -750.504207377771 -0.000000000017 -750.504207377776 -0.000000000005 -750.504207378 9 7.467807627276e+02 -4.211664176547e+03 1.483912468580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 402653184 MDV= 175201596 LenX= 175201596 LenY= 175158719 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801840 -18.761679 -18.757359 -13.992644 -10.021650 -9.962713 -9.956639 -9.946544 -9.940136 -9.926959 -9.926349 -9.895300 -9.888554 -9.885030 -9.882228 -9.879800 -1.002365 -0.948344 -0.925177 -0.827834 -0.745608 -0.717748 -0.695141 -0.633049 -0.623503 -0.619847 -0.614596 -0.599331 -0.554676 -0.539687 -0.497379 -0.481260 -0.446150 -0.440844 -0.439783 -0.420680 -0.410130 -0.404051 -0.400152 -0.389387 -0.385570 -0.383124 -0.369995 -0.363077 -0.354679 -0.349582 -0.342110 -0.338739 -0.335055 -0.331060 -0.326186 -0.320647 -0.311166 -0.309917 -0.305075 -0.297295 -0.289983 -0.281891 -0.271023 -0.253736 -0.222708 -0.203806 -0.167195 -0.045052 0.045663 0.052171 0.071098 0.079638 0.088716 0.096472 0.097918 0.105064 0.106390 0.111320 0.119680 0.123199 0.128140 0.130738 0.138419 0.142563 0.143879 0.148225 0.152228 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22.536541 22.585587 22.606272 22.611796 22.629193 22.648097 22.653326 22.660801 22.715839 31.566826 41.515080 41.539028 41.560670 29.115701 29.117800 29.116864 22.048194 15.956153 15.959319 15.959678 15.960873 15.957496 15.958211 15.957957 15.956861 15.956001 15.956032 15.956160 15.956052 2.479810 2.282894 2.814418 1.934620 1.463294 1.515284 1.524957 1.550421 1.342936 1.472600 1.387559 1.625630 1.544734 1.458348 1.646349 1.589200 1.138698 1.103098 1.262771 1.468226 1.366108 1.382534 1.245601 1.654954 1.190727 1.194602 1.212476 1.266277 1.316214 1.194034 1.186974 1.252820 1.177382 1.204360 1.370837 1.387518 1.332788 1.284892 1.270377 1.584182 1.375074 1.726951 2.007688 2.342520 2.403366 2.208585 1.755342 2.310611 1.818093 1.991061 1.161212 1.532839 1.514898 1.186908 1.114878 1.371832 1.145400 1.292091 1.142997 1.355212 1.234858 1.372330 1.196068 1.405170 1.104510 1.304670 1.353542 0.978951 1.141217 0.965062 1.231644 1.358734 1.259192 1.202669 1.319809 1.300167 1.397037 1.479243 1.726418 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105.845413 105.840163 7.467807627276D+02 PT5336.400S 2018-04-17T04:41:17.000+02:00 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 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 -0.240511 -0.265250 -0.210237 -0.179279 0.322888 -0.413884 0.236011 -0.400595 -0.276747 -0.755623 -0.722819 -0.764385 -0.742473 0.191180 -0.255994 -0.686605 0.206603 0.228840 0.205596 0.231852 0.218537 0.200826 0.228230 0.214818 0.235714 0.205158 0.226067 0.222323 0.253925 0.231663 0.209579 0.253562 0.208870 0.232208 0.215969 0.227274 0.222303 0.257964 0.226439 0.00000 -9.96271 -9.95664 -9.94654 -9.94014 -9.92696 -9.92635 -9.89530 -9.88855 -9.88503 -9.88223 -9.87980 -1.00236 -0.94834 -0.92518 -0.82783 -0.74561 -0.71775 -0.69514 -0.63305 -0.62350 -0.61985 -0.61460 -0.59933 -0.55468 -0.53969 -0.49738 -0.48126 -0.44615 -0.44084 -0.43978 -0.42068 -0.41013 -0.40405 -0.40015 -0.38939 -0.38557 -0.38312 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80184 -18.76168 -18.75736 -13.99264 -10.02165 -9.96271 -9.95664 -9.94654 -9.94014 -9.92696 -9.92635 -9.89530 -9.88855 -9.88503 -9.88223 -9.87980 -1.00236 -0.94834 -0.92518 -0.82783 -0.74561 -0.71775 -0.69514 -0.63305 -0.62350 -0.61985 -0.61460 -0.59933 -0.55468 -0.53969 -0.49738 -0.48126 -0.44615 -0.44084 -0.43978 -0.42068 -0.41013 -0.40405 -0.40015 -0.38939 -0.38557 -0.38312 -0.36999 -0.36308 -0.35468 -0.34958 -0.34211 -0.33874 -0.33505 -0.33106 -0.32619 -0.32065 -0.31117 -0.30992 -0.30508 -0.29729 -0.28998 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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 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 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 1.13242 0.85932 0.95044 0.90337 1.03795 1.33107 1.03263 0.27315 0.45827 0.28057 1.13240 0.85928 0.94864 0.90551 1.10586 1.14104 1.16704 0.32225 0.34526 0.35857 1.13253 0.85916 0.97573 0.85320 1.15039 1.13483 1.09360 0.29578 0.39844 0.33523 1.15932 0.83093 0.81801 0.76990 0.90093 1.17861 0.95052 0.08935 0.38000 0.11777 1.17448 0.81400 0.74153 0.45122 0.81388 0.85071 0.85929 0.01029 -0.00262 -0.00709 1.17434 0.81416 0.72865 0.66500 0.78790 0.88146 0.95760 0.02841 0.12284 0.28279 1.17439 0.81382 0.72713 0.53128 0.82864 0.86256 0.87948 0.00522 -0.00388 -0.04069 1.17444 0.81406 0.74571 0.64376 0.92214 0.95830 0.70159 0.14213 0.20604 0.06389 1.17449 0.81411 0.75726 0.59940 0.72514 0.96377 0.85696 0.06191 0.19540 0.09245 1.17425 0.81427 0.72415 0.69931 0.91940 0.86168 0.92777 0.21990 0.13843 0.23554 1.17425 0.81426 0.72563 0.69796 0.92007 0.92468 0.86511 0.22210 0.22615 0.13290 1.17423 0.81427 0.72313 0.71598 0.93333 0.89997 0.87943 0.22024 0.21099 0.15985 1.17425 0.81426 0.72422 0.71683 0.93440 0.90400 0.86724 0.22719 0.19952 0.15334 1.17469 0.81377 0.80366 0.29138 0.91255 0.74764 0.75621 0.07006 0.12438 0.10745 1.17445 0.81419 0.75071 0.60393 0.72747 0.89534 0.94983 0.09256 0.09165 0.15984 1.17423 0.81440 0.72791 0.67425 0.92464 0.88054 0.91238 0.21438 0.14494 0.19810 0.51262 0.28250 0.51468 0.24303 0.51450 0.28304 0.51620 0.26103 0.51634 0.28229 0.51999 0.27084 0.51003 0.27577 0.51205 0.27169 0.50925 0.24733 0.50953 0.28135 0.50965 0.26679 0.51074 0.27292 0.50882 0.25015 0.51184 0.27145 0.51078 0.27557 0.50698 0.25498 0.51017 0.26739 0.51052 0.27314 0.51627 0.26335 0.51031 0.25558 0.50709 0.27546 0.50829 0.24011 0.50881 0.26779 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 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 -0.259196 -0.285837 -0.228883 -0.195354 0.294313 -0.443144 0.222049 -0.372057 -0.240894 -0.714702 -0.703104 -0.731423 -0.715239 0.198214 -0.259971 -0.665748 0.204887 0.242288 0.202465 0.222763 0.201366 0.209176 0.214195 0.216261 0.243417 0.209123 0.223562 0.216340 0.241024 0.216715 0.213650 0.238040 0.222440 0.216338 0.220372 0.234117 0.217445 0.251597 0.223394 0.00000 -1.19393908e-01 6.77754582e-01 -1.07020350e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3035 1.7227 -2.7202 3.2341 -102.5546 -96.0962 -102.2201 -5.8936 -1.0313 -0.2727 -2.2643 4.1941 -1.9298 -5.8936 -1.0313 -0.2727 -32.1593 -23.5712 -37.0047 -6.2946 28.5474 -79.0650 -10.0225 -3.8961 -12.7063 -5.5921 -4066.5354 -1080.4644 -830.6900 -63.9551 -93.0411 29.6986 102.6084 -72.7118 104.9211 -821.7562 -908.8895 -318.8950 30.3380 -12.2957 -0.9737 0 -750.5042074 3.637E-9 3.862E-5 -1.6834343,3.1181995,-1.4347652,-4.3817434,-0.7667488,-0.2027154 C01 [X(C12H23N1O3)] -0.1193939 0.6777546 -1.0702035 @ 0.000030705 0.000047832 0.000010528 -0.000062653 0.000107519 -0.000116772 0.000061414 0.000030022 -0.000069074 0.000052965 0.000034220 0.000023968 0.000004624 -0.000046685 0.000039490 0.000033680 0.000029053 0.000039501 -0.000048916 -0.000064001 -0.000090944 -0.000017380 -0.000029278 -0.000057284 -0.000099927 -0.000058371 -0.000092506 -0.000003960 0.000027424 -0.000001273 -0.000009470 -0.000003693 -0.000005711 -0.000003869 0.000009730 0.000027479 -0.000004401 0.000037349 0.000095210 -0.000016949 -0.000140112 0.000182738 0.000075875 -0.000035359 0.000010287 -0.000002653 0.000017588 0.000006824 -0.000001032 -0.000007265 -0.000007280 0.000001335 -0.000005369 0.000014371 0.000008417 0.000021307 0.000013762 0.000011437 0.000002987 0.000014733 0.000009437 0.000009383 0.000025195 -0.000011093 0.000013483 0.000015759 -0.000003188 0.000006635 0.000005328 0.000014493 0.000004071 0.000006411 0.000000245 -0.000020499 0.000000051 0.000001447 0.000002956 0.000004587 0.000008078 0.000014650 0.000004403 0.000007392 0.000007462 0.000013697 0.000002544 -0.000006641 -0.000015910 -0.000001322 0.000002799 -0.000009107 -0.000005828 -0.000006605 -0.000015710 0.000000783 -0.000003890 -0.000005812 -0.000005568 -0.000003322 -0.000017608 0.000006248 0.000004096 -0.000019721 -0.000010629 0.000006125 -0.000012055 -0.000011382 0.000010524 -0.000007187 -0.000002018 -0.000006145 -0.000004453 0.000000020 -0.000003389 -0.000006099 -0.000008902 -0.000006589 0.000000185 206.1332999999999 AuxInfo=1/0/N:16,12,13,10,11,15,6,8,9,14,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:10.3,14.1/rA:39OOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s4;s5;s5;s7;s7;s2s3s7;s2;s15;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000294819 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:16,12,13,10,11,15,6,8,9,14,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:10.3,14.1/rA:39OOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s4;s5;s5;s7;s7;s2s3s7;s2;s15;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24873.inp" -scrdir="/scratch/" chk=000294819-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294819 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000281 0.000071 0.108759 0.027646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.869670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.4667506053 206 476 206 63 63 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 39 39 39 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 0 206.1332999999999 AuxInfo=1/0/N:16,12,13,10,11,15,6,8,9,14,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:10.3,14.1/rA:39OOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s4;s5;s5;s7;s7;s2s3s7;s2;s15;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.492820 0.000000 6.854983 2.327652 0.000000 2.370898 4.224201 4.857110 0.000000 2.387498 5.001113 6.103597 1.512329 0.000000 3.658998 2.838097 3.561676 1.468957 2.560515 0.000000 4.738235 2.427480 2.498104 2.555909 3.835952 1.575206 0.000000 1.476773 6.392092 7.183422 2.328329 1.547859 3.723485 4.848728 0.000000 1.470904 5.323231 5.438848 1.488141 2.429287 2.522101 3.401267 2.347760 0.000000 3.056277 5.164477 6.461149 2.561529 1.556254 3.047775 4.577823 2.541897 3.239626 0.000000 3.749436 5.018985 6.463744 2.515848 1.540576 3.235278 4.159184 2.562904 3.728599 2.552181 0.000000 4.710265 3.758509 2.820576 3.084050 4.574074 2.584055 1.545309 5.181133 3.265198 5.437497 5.147876 0.000000 5.285846 2.947282 3.495460 3.063369 4.023312 2.557563 1.554557 5.019254 4.156161 5.048117 3.784307 2.541189 0.000000 6.028340 1.402603 1.253231 3.856499 4.992712 2.515254 1.539682 6.172463 4.685892 5.390387 5.249482 2.506648 2.516660 0.000000 7.868113 1.495612 2.756351 5.663596 6.378145 4.238273 3.819898 7.804232 6.698632 6.335366 6.371948 4.971958 4.319940 2.466182 0.000000 8.015454 2.492879 3.321922 6.054375 6.715949 4.612260 4.552303 8.110248 6.908846 6.355880 6.973116 5.561415 5.404464 3.235341 1.531292 0.000000 3.803808 3.087169 3.470935 2.145974 3.165355 1.117490 2.195928 4.191335 2.656536 3.224950 4.119739 2.844846 3.511976 2.684492 4.262457 4.273252 0.000000 4.286405 2.440272 3.883236 2.104466 2.592006 1.103137 2.168507 4.032920 3.397542 2.807998 2.891860 3.506362 2.733704 2.700315 3.788729 4.214132 1.786284 0.000000 2.136548 6.740173 7.455074 2.730774 2.199947 4.171232 5.008593 1.109706 2.798771 3.494878 2.672124 5.239742 4.898462 6.446615 8.205385 8.685886 4.817042 4.517410 0.000000 2.084086 7.209756 8.134507 3.312689 2.232563 4.611449 5.854667 1.101453 3.267584 2.678749 3.083607 6.241090 6.029677 7.105420 8.568335 8.776845 4.977091 4.786266 1.815349 0.000000 2.094039 5.295313 5.204334 2.177168 3.123926 2.665136 3.593187 3.200879 1.113599 3.471921 4.526692 3.361148 4.681275 4.610827 6.537649 6.521935 2.315640 3.579751 3.829662 3.947753 0.000000 2.114337 5.711618 5.492883 2.156780 3.250432 3.092711 3.484853 2.968471 1.108589 4.281925 4.312683 2.926302 4.108812 4.866454 7.105691 7.446583 3.330068 4.068686 3.037204 3.947807 1.810911 0.000000 3.680955 6.006022 7.477199 3.511357 2.202065 4.081536 5.567726 2.883881 4.163412 1.105911 2.757207 6.477444 5.862267 6.367421 7.117560 7.139338 4.315703 3.703758 3.775071 2.627346 4.469459 5.169523 0.000000 3.929546 4.359142 5.864887 2.843556 2.213609 2.767511 4.260525 3.508592 3.760421 1.105016 2.866829 5.328825 4.798118 4.790273 5.405026 5.368300 2.872641 2.225586 4.370522 3.763350 3.837729 4.779929 1.782053 0.000000 2.704536 5.640907 6.635172 2.838307 2.202800 3.346765 4.905034 2.705755 3.009279 1.104858 3.511302 5.525950 5.629157 5.696618 6.765554 6.595588 3.196385 3.380817 3.788331 2.752785 2.964604 4.110622 1.791700 1.793670 0.000000 4.227486 5.940550 7.514279 3.476045 2.190920 4.248432 5.253392 2.853107 4.526701 2.803136 1.105956 6.239367 4.847110 6.288331 7.216084 7.756938 5.040645 3.817409 2.969278 2.984213 5.310008 5.160160 2.551218 3.238465 3.785380 0.000000 3.946337 5.299206 6.527774 2.719095 2.187117 3.550789 4.115197 2.795642 3.836677 3.515562 1.103818 4.940322 3.437589 5.354955 6.711498 7.483570 4.556580 3.410680 2.459303 3.478625 4.787336 4.141796 3.784962 3.866464 4.360644 1.798179 0.000000 4.538856 4.212014 5.927361 2.840280 2.194899 3.028684 3.845490 3.525614 4.252547 2.808635 1.105536 5.088459 3.420044 4.677908 5.477731 6.143248 3.934756 2.360075 3.718653 4.058034 4.900327 4.862815 3.084685 2.678369 3.845630 1.784212 1.787737 0.000000 5.770024 4.027438 2.624898 4.133879 5.596080 3.539030 2.191500 6.213413 4.339258 6.482936 6.018545 1.102958 2.850912 2.686364 5.053863 5.771247 3.793038 4.335099 6.178730 7.289066 4.419870 3.882935 7.511921 6.305853 6.608748 7.121087 5.713885 5.875931 0.000000 4.158161 4.588114 3.904289 2.850677 4.290789 2.903673 2.180784 4.616710 2.828489 5.382521 4.863427 1.102985 2.715070 3.466063 5.907777 6.540357 3.336929 3.868369 4.505612 5.703204 3.208759 2.199636 6.361677 5.486414 5.473852 5.917919 4.495710 5.021747 1.790735 0.000000 4.621389 4.096089 2.909231 3.330380 4.824390 2.784124 2.206573 5.356991 3.164963 5.457498 5.664947 1.105313 3.514745 2.832344 5.177556 5.467185 2.599160 3.790109 5.587522 6.350064 2.899155 2.931826 6.545728 5.350768 5.335549 6.719283 5.611976 5.640900 1.778104 1.797891 0.000000 4.648220 3.904481 4.440413 2.665046 3.506339 2.738379 2.170462 4.268230 3.691244 4.780095 3.218683 2.812365 1.104033 3.465937 5.335668 6.334184 3.782607 3.027351 3.975555 5.294431 4.439547 3.553525 5.523171 4.768181 5.372147 4.259114 2.641292 3.158460 3.290884 2.538736 3.782556 0.000000 5.772335 2.598283 3.837533 3.462210 4.090030 2.832173 2.208231 5.294043 4.774209 4.942193 3.553122 3.508715 1.103716 2.732218 3.892369 5.074376 3.807975 2.553186 5.241311 6.201859 5.283664 4.921246 5.639786 4.540542 5.678653 4.523795 3.357469 2.908798 3.821897 3.767355 4.378876 1.795473 0.000000 6.169563 3.419106 3.488785 4.055272 5.086508 3.531104 2.206788 5.976546 4.981082 6.146372 4.803836 2.743520 1.105158 2.822185 4.585554 5.802015 4.370494 3.767285 5.747547 7.015098 5.474446 4.741419 6.964885 5.885750 6.693594 5.841091 4.325697 4.443317 2.610615 2.952299 3.801509 1.797400 1.793615 0.000000 8.360116 2.055667 3.749490 6.108561 6.619247 4.772122 4.451627 8.111442 7.290685 6.546419 6.383144 5.751478 4.642067 3.287970 1.101969 2.197684 4.949709 4.110400 8.481665 8.818209 7.236011 7.742762 7.197360 5.572354 7.114165 7.125610 6.745592 5.383781 5.853720 6.598487 6.072814 5.620255 3.972633 4.924438 0.000000 8.455442 2.121812 2.438741 6.235064 7.112312 4.817777 4.061184 8.470376 7.183913 7.217679 7.104746 4.984118 4.508934 2.585115 1.104238 2.188027 4.851067 4.548204 8.788326 9.309379 7.019593 7.444045 8.052825 6.349480 7.611956 8.012224 7.310662 6.252058 4.824603 5.974697 5.221830 5.592423 4.228005 4.512659 1.810299 0.000000 9.106644 3.446767 4.131180 7.154973 7.776069 5.714893 5.598779 9.188868 8.010048 7.352652 7.974951 6.572547 6.373072 4.211568 2.170912 1.106042 5.368058 5.278239 9.770698 9.828797 7.597123 8.543165 8.080141 6.329813 7.593340 8.717219 8.495712 7.096162 6.688462 7.578236 6.469193 7.341116 5.985258 6.685155 2.538726 2.552272 0.000000 7.745763 2.800578 2.851718 5.923415 6.759554 4.486305 4.367612 8.038176 6.567680 6.440841 7.222323 5.110257 5.462926 3.053071 2.180740 1.102756 3.953985 4.347577 8.631620 8.744523 6.052707 7.044194 7.325910 5.548474 6.519250 8.073592 7.691896 6.514205 5.298259 6.137617 4.837822 6.366164 5.353467 5.822459 3.109680 2.510287 1.788589 0.000000 7.581081 2.728323 4.003307 5.736576 6.187661 4.383354 4.692673 7.605290 6.624462 5.622537 6.475915 5.817749 5.547381 3.634986 2.184854 1.103983 4.009461 3.838781 8.270066 8.165486 6.237147 7.302979 6.322970 4.583893 5.867378 7.158760 7.122461 5.654450 6.215098 6.701929 5.694906 6.360044 5.136072 6.128632 2.552928 3.106512 1.789649 1.796856 0.000000 C12H23NO3 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 0 206.1332999999999 AuxInfo=1/0/N:16,12,13,10,11,15,6,8,9,14,7,5,4,3,1,2/E:(2,3)(4,5)/CRV:10.3,14.1/rA:39OOO1NCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s1s5;s1s4;s5;s5;s7;s7;s2s3s7;s2;s15;s6;s6;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8621821 0.2844387 0.2580300 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= 10153 NPrTT= 50491 LenC2= 9365 LenP2D= 30466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.41D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.120237437913 -750.251949590088 -0.131712152174 -750.334892224335 -0.082942634248 -749.640931941310 0.693960283025 -750.438191567784 -0.797259626474 -750.490071333565 -0.051879765781 -750.503486691747 -0.013415358182 -750.503988844644 -0.000502152898 -750.504037011656 -0.000048167012 -750.504039746219 -0.000002734563 -750.504164129424 -0.000124383206 -750.504164414897 -0.000000285472 -750.504164325615 0.000000089281 -750.504164567017 -0.000000241402 -750.504164591171 -0.000000024153 -750.504164591888 -0.000000000717 -750.504164591942 -0.000000000055 -750.504164591961 -0.000000000018 -750.504164592 18 7.467809296279e+02 -4.211664575765e+03 1.483912730940e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 402653184 MDV= 175201248 LenX= 175201248 LenY= 175158371 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749257. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 1.45D+02 4.96D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 3.58D+01 2.21D+00. 117 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 5.75D-02 2.30D-02. 117 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 1.46D-05 3.27D-04. 53 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 9.25D-10 2.44D-06. 3 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 6.30D-14 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.075 -1.220 143.278 4.116 -4.364 126.035 242.376 -10.107 238.579 11.436 -20.173 209.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2679.100S 2018-04-17T04:52:37.000+02:00 -18.80183 -18.76169 -18.75734 -13.99265 -10.02163 -9.96272 -9.95664 -9.94655 -9.94014 -9.92695 -9.92635 -9.89530 -9.88856 -9.88503 -9.88223 -9.87978 -1.00235 -0.94836 -0.92517 -0.82784 -0.74560 -0.71775 -0.69514 -0.63305 -0.62350 -0.61985 -0.61459 -0.59933 -0.55468 -0.53968 -0.49738 -0.48125 -0.44615 -0.44084 -0.43979 -0.42068 -0.41013 -0.40405 -0.40015 -0.38938 -0.38557 -0.38312 -0.36999 -0.36308 -0.35468 -0.34958 -0.34211 -0.33874 -0.33505 -0.33106 -0.32618 -0.32065 -0.31116 -0.30992 -0.30508 -0.29729 -0.28998 -0.28189 -0.27103 -0.25372 -0.22270 -0.20381 -0.16719 -0.04504 0.04567 0.05217 0.07111 0.07965 0.08874 0.09648 0.09791 0.10506 0.10639 0.11133 0.11969 0.12320 0.12815 0.13074 0.13842 0.14257 0.14391 0.14826 0.15223 0.15939 0.16274 0.16515 0.17234 0.17776 0.18271 0.18494 0.19161 0.19608 0.19842 0.20603 0.21389 0.22060 0.22630 0.22706 0.23597 0.23960 0.24146 0.25610 0.25739 0.26610 0.27159 0.27398 0.28601 0.29308 0.29537 0.30289 0.31185 0.32118 0.32489 0.33437 0.33581 0.34993 0.35491 0.36978 0.37335 0.38311 0.39840 0.40493 0.41296 0.42337 0.43486 0.44503 0.45701 0.45814 0.47065 0.48702 0.49259 0.49724 0.52483 0.53343 0.54130 0.56187 0.58147 0.58823 0.62820 0.63626 0.70774 0.74189 0.76187 0.79573 0.81342 0.81677 0.83206 0.86357 0.87604 0.87791 0.89036 0.90090 0.91670 0.92603 0.94194 0.94635 0.98286 0.98737 1.00781 1.01687 1.02214 1.04080 1.06203 1.07251 1.08034 1.08238 1.09325 1.10219 1.11444 1.12153 1.13244 1.13688 1.14900 1.15724 1.16364 1.21315 1.21648 1.22937 1.25478 1.25658 1.28715 1.30948 1.33729 1.36450 1.37902 1.46322 1.58966 1.67871 1.72814 1.76294 22.41657 22.47314 22.49274 22.53653 22.58560 22.60627 22.61179 22.62920 22.64811 22.65333 22.66080 22.71585 31.56682 41.51510 41.53902 41.56069 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 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 -0.259226 -0.285955 -0.228971 -0.195517 0.294440 -0.443071 0.222216 -0.371957 -0.240817 -0.714804 -0.703107 -0.731432 -0.715241 0.198380 -0.260031 -0.665577 0.204812 0.242307 0.202442 0.222753 0.201356 0.209178 0.214200 0.216267 0.243412 0.209126 0.223563 0.216335 0.241012 0.216700 0.213598 0.238017 0.222453 0.216340 0.220375 0.234114 0.217404 0.251544 0.223363 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 -0.259226 -0.285955 -0.228971 -0.195517 0.294440 0.004049 0.222216 0.053238 0.169718 -0.040925 -0.054083 -0.060123 -0.038432 0.198380 0.194457 0.026733 0.00000 -1.89858732e-01 -1.12036735e+00 5.72349485e-01 1.65075112e+02 -1.22025052e+00 1.43278101e+02 4.11623880e+00 -4.36357686e+00 1.26035497e+02 -11.5650 -0.0010 -0.0008 -0.0007 3.3144 5.9672 17.8021 30.8566 42.7839 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5740 29.9248 41.9206 54.7907 69.8006 81.8120 118.2194 167.4614 174.6747 195.5501 205.1611 215.5554 222.4661 227.5916 232.9595 252.0317 259.0078 296.7517 316.8061 333.5745 337.7538 376.4869 381.0441 411.3656 448.3362 450.9215 486.5401 580.0178 610.6103 659.7806 699.9523 736.8630 741.9390 801.7908 818.3868 832.8682 866.0662 880.6206 899.2061 912.5581 934.7442 944.3576 959.1683 971.1578 998.5349 1010.4523 1017.2583 1017.8341 1065.6843 1068.5040 1087.2656 1098.3522 1138.5202 1153.0856 1155.8108 1171.2494 1187.0228 1194.7566 1200.8654 1233.1876 1238.5016 1267.2207 1278.6487 1312.9437 1323.2502 1352.5896 1354.5431 1365.0444 1368.2502 1376.2440 1390.2514 1393.2993 1396.6006 1452.9652 1455.0857 1457.9942 1461.8749 1462.5913 1463.0725 1468.0899 1472.8007 1480.0781 1480.9445 1484.1083 1484.2870 1489.3103 1506.6720 1624.1528 2876.3338 2913.8195 2968.8081 2976.8499 2977.3255 2981.3697 2983.5463 2992.1147 2992.5644 3028.1162 3065.8757 3067.6908 3073.8449 3082.7982 3083.9142 3086.2771 3087.6598 3088.6627 3091.8319 3093.8959 3094.6251 3103.6913 3117.5340 3.4801 3.4106 2.8738 3.3787 3.0947 3.5105 3.2632 2.2566 2.8597 1.8019 1.4009 1.8243 1.2625 1.9252 1.7909 1.1379 1.2237 2.3669 2.4118 2.5748 2.6962 2.9229 2.1399 3.0675 2.5813 2.5916 3.2768 3.9418 4.1959 4.4989 5.7167 3.0217 5.1267 1.9279 1.9253 2.6921 2.5381 4.3086 1.8936 1.6563 1.5347 1.4573 1.7699 2.0109 1.8527 2.1809 2.0961 1.6651 2.1118 1.9286 3.0174 2.3260 1.4209 1.6634 1.5178 2.1407 2.7590 2.5993 3.1500 2.2204 2.7212 2.8153 1.1181 1.3239 1.3700 1.2792 1.2450 1.2637 1.2181 1.2200 1.2317 1.2115 1.2189 1.0713 1.0961 1.0572 1.0720 1.0489 1.0523 1.0519 1.0622 1.0548 1.0589 1.0511 1.0621 1.0540 1.0894 9.5715 1.0709 1.0625 1.0672 1.0438 1.0885 1.0377 1.0342 1.0361 1.0373 1.0592 1.0903 1.0975 1.0984 1.1004 1.1000 1.0977 1.0987 1.0995 1.1031 1.0992 1.1000 1.0999 1.1058 0.0006 0.0018 0.0030 0.0060 0.0089 0.0138 0.0269 0.0373 0.0514 0.0406 0.0347 0.0499 0.0368 0.0588 0.0573 0.0426 0.0484 0.1228 0.1426 0.1688 0.1812 0.2441 0.1831 0.3058 0.3057 0.3105 0.4570 0.7813 0.9217 1.1539 1.6502 0.9667 1.6627 0.7302 0.7597 1.1003 1.1216 1.9686 0.9021 0.8127 0.7901 0.7657 0.9594 1.1174 1.0884 1.3119 1.2780 1.0164 1.4130 1.2973 2.1017 1.6532 1.0852 1.3031 1.1947 1.7302 2.2904 2.1860 2.6764 1.9895 2.4592 2.6637 1.0771 1.3446 1.4134 1.3788 1.3459 1.3874 1.3436 1.3614 1.4026 1.3856 1.4008 1.3325 1.3674 1.3241 1.3497 1.3220 1.3271 1.3357 1.3575 1.3615 1.3683 1.3640 1.3786 1.3774 1.4571 14.8759 5.2200 5.3148 5.5421 5.4496 5.6851 5.4344 5.4241 5.4654 5.4730 5.7225 6.0383 6.0854 6.1146 6.1617 6.1639 6.1605 6.1717 6.1799 6.2127 6.1993 6.2067 6.2426 6.3321 2.0235 0.6562 1.4620 1.9255 0.2161 0.4959 2.6051 3.2817 6.2336 1.8361 2.3639 0.4775 0.2905 0.2543 2.2491 0.3923 0.3955 1.2355 7.9408 1.4389 6.8730 2.5673 3.8840 3.6820 0.5558 2.3015 6.4498 2.8131 3.2523 4.9827 7.5801 7.0894 5.7131 12.3185 5.4939 6.5906 14.9287 27.7945 16.0695 11.1096 3.8642 2.2028 6.6382 11.2772 4.8547 8.3324 31.8235 33.8888 66.6769 66.5646 255.2647 32.8992 6.3822 22.0177 4.3743 19.5731 34.4517 30.2413 73.1237 14.8675 36.7329 19.0273 3.7881 17.7972 4.2062 1.0161 4.7461 7.1505 5.8024 36.4593 25.7627 7.4967 40.3748 0.6403 13.0882 2.2400 9.4321 3.5580 11.5746 2.3662 2.3074 33.6797 12.5329 9.1200 24.4163 14.3108 2.4292 169.2885 57.0754 105.8684 53.2148 6.7352 91.1718 13.8987 35.7994 24.9795 21.2833 33.8406 8.3675 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