Gaussian 09 GINC-KIMIK2065 CBGUSER 000221238 EM64L-G09RevD.01 30-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 274.21209999999985 0 1 AuxInfo=1/0/N:13,14,22,8,9,20,6,19,7,21,5,18,16,10,15,11,17,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,8.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2/rA:49ONNN2CCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s2;s3;s10;s4s11;s8;s9;s12;s11;s1s16;s15s17;s15;s19;s4s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s13;s13;s14;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4124.inp" -scrdir="/scratch/" chk=000221238.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 000221238 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 17 22 5 8 9 7 10 33 12 21 6 23 24 7 25 26 27 28 13 29 30 14 31 32 11 34 35 12 16 15 36 37 38 39 40 41 18 19 17 42 18 43 20 44 21 45 46 47 48 49 1.3769 1.4483 1.4998 1.5001 1.5006 1.4981 1.4979 1.0273 1.3916 1.3267 1.5403 1.115 1.1095 1.5368 1.1087 1.1057 1.1111 1.1162 1.5298 1.1112 1.1131 1.5301 1.113 1.1114 1.5089 1.117 1.1175 1.4449 1.3766 1.4263 1.093 1.0999 1.0975 1.0988 1.0958 1.094 1.4176 1.4359 1.4242 1.0914 1.3849 1.0864 1.3687 1.0897 1.4365 1.0872 1.0964 1.0979 1.0939 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 17 5 5 8 7 7 10 12 2 2 2 6 6 23 5 5 5 7 7 25 3 3 3 6 6 27 2 2 2 13 13 29 2 2 2 14 14 31 3 3 3 11 11 34 10 10 12 4 4 11 8 8 8 36 36 37 9 9 9 39 39 40 12 12 18 11 11 17 1 1 16 15 15 17 15 15 20 19 19 21 4 4 20 1 1 1 47 47 48 1 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 8 9 9 10 33 33 21 6 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 34 35 34 35 35 12 16 16 11 15 15 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 17 42 42 16 18 18 17 43 43 20 44 44 21 45 45 20 46 46 47 48 49 48 49 49 118.1706 111.7244 111.116 111.7214 111.0201 109.5638 108.938 118.7146 109.1917 109.9854 112.8994 108.5427 109.9108 106.1982 111.8642 109.8767 109.3858 108.5204 110.7706 106.2636 110.2698 112.9243 107.9871 109.6966 108.988 106.8375 109.7067 112.7651 108.3852 110.1999 109.1289 106.5385 110.0291 108.1964 112.8746 108.9208 110.0849 106.5935 110.6346 112.8812 108.3634 110.7823 108.2193 105.7104 119.543 121.0943 119.3402 118.8434 121.5357 119.6209 111.3083 111.7634 110.8074 108.2922 108.2262 106.238 110.7034 111.9644 111.1351 106.7707 108.0556 108.0193 120.1129 117.8542 122.0328 120.0325 119.4873 120.4802 124.2364 113.5352 122.2284 118.6626 120.7627 120.5747 119.7723 118.6537 121.574 118.8759 121.9442 119.1798 123.2471 117.1179 119.6349 101.6479 110.3571 110.3979 111.0173 111.0361 111.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 22 22 17 17 17 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 10 10 10 33 33 33 7 7 7 33 33 33 21 21 12 12 2 2 2 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 34 34 35 35 10 10 16 16 10 10 12 12 4 4 11 11 12 12 19 19 12 12 18 18 11 11 42 42 1 1 16 16 15 15 44 44 19 19 45 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 22 22 22 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 12 12 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 16 18 47 48 49 6 23 24 6 23 24 13 29 30 13 29 30 14 31 32 14 31 32 6 27 28 6 27 28 11 34 35 11 34 35 11 15 20 46 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 12 16 12 16 12 16 4 15 4 15 17 42 17 42 18 19 18 19 17 43 17 43 20 44 20 44 1 18 1 18 15 43 15 43 21 45 21 45 4 46 4 46 0.282 -179.6482 -179.8583 62.2972 -61.9746 142.6951 23.6899 -94.725 -91.7883 149.2064 30.7916 -73.9814 49.2536 166.9502 160.8368 -75.9282 41.7684 160.1436 41.2534 -76.4539 -74.3382 166.7716 49.0644 -174.994 -51.8812 66.0212 -54.6267 68.486 -173.6116 179.4438 54.6626 -62.0658 58.7062 -66.0749 177.1967 -179.7905 0.1266 -0.044 179.9569 -76.0635 44.5348 160.8246 43.8347 164.4331 -79.2772 159.584 -79.8176 36.4722 -71.7943 163.2291 46.5788 166.8211 41.8445 -74.8059 50.5297 -74.4469 168.9027 178.5941 57.3645 -60.9173 53.8613 -67.3683 174.3499 -62.7962 175.9742 57.6924 -50.614 68.4002 -170.7021 67.8314 -173.1544 -52.2567 -175.6314 -56.6172 64.2805 -146.1545 35.5838 -20.1889 161.5495 95.2674 -82.9942 1.3594 -178.5593 179.6518 -0.267 178.8366 -1.1598 0.5715 -179.425 179.9271 -0.0989 -0.1565 179.8176 0.2633 -179.8396 -179.7096 0.1874 -0.0128 -179.9665 179.9607 0.007 179.6015 -0.4742 -0.402 179.5223 179.9764 0.0791 0.0446 -179.8526 0.0912 -179.9322 -179.9565 0.0201 -0.0657 179.9333 179.957 -0.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14418 LenP2D= 44135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.41D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00205 0.00251 0.00363 0.00373 0.00398 0.00424 0.00519 0.00659 0.00697 0.01050 0.01424 0.01625 0.01689 0.01752 0.01837 0.01870 0.01892 0.01929 0.01956 0.01990 0.02031 0.02047 0.02090 0.02111 0.02145 0.02204 0.02300 0.03519 0.04152 0.04331 0.04598 0.04678 0.04746 0.05060 0.05385 0.05397 0.05454 0.05478 0.05537 0.05572 0.05617 0.05674 0.06277 0.08210 0.08868 0.09291 0.09353 0.09393 0.09880 0.10003 0.10610 0.11413 0.12091 0.12646 0.12770 0.12901 0.13016 0.13136 0.14791 0.15745 0.15909 0.15999 0.16000 0.16000 0.16000 0.16007 0.16020 0.16028 0.16066 0.16085 0.16227 0.16640 0.18950 0.19708 0.20983 0.21870 0.22082 0.22172 0.22659 0.23056 0.23181 0.23329 0.23726 0.23952 0.24379 0.24873 0.24997 0.25288 0.25747 0.28289 0.28777 0.29190 0.29548 0.29742 0.30328 0.31703 0.31874 0.31932 0.32144 0.32163 0.32271 0.32340 0.32361 0.32460 0.32496 0.32628 0.32727 0.32778 0.33064 0.33122 0.33385 0.33735 0.33847 0.33939 0.33996 0.34081 0.34225 0.34310 0.34346 0.34394 0.34557 0.34743 0.34899 0.35178 0.35218 0.35647 0.36315 0.38092 0.39199 0.39676 0.40946 0.41621 0.42477 0.43637 0.45280 0.47101 0.49243 0.50092 0.52638 0.57679 RFO step: Lambda=-2.79795525D-08. 1 2 3 0.00249271 0.00000193 0.00000000 0.00000070 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.65236 2.76973 2.81178 2.81186 2.81048 2.80438 2.80078 1.95017 2.62732 2.54400 2.92100 2.08674 2.11415 2.91275 2.09309 2.09977 2.11213 2.09124 2.91308 2.11705 2.08920 2.91197 2.09053 2.11808 2.87811 2.10146 2.09598 2.72253 2.64402 2.74603 2.09138 2.08876 2.08691 2.08620 2.08798 2.09064 2.69082 2.71345 2.70489 2.06813 2.64525 2.06906 2.63609 2.07168 2.70814 2.06862 2.07291 2.07861 2.09236 2.09195 2.05768 1.96841 1.96176 1.97812 1.99184 1.93091 1.92975 2.06118 1.96352 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0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00029 -0.00013 0.00007 0.00007 0.00007 -0.00013 -0.00018 -0.00008 -0.00016 -0.00021 -0.00011 -0.00003 -0.00007 -0.00009 0.00001 -0.00003 -0.00004 -0.00004 -0.00007 -0.00007 -0.00011 -0.00014 -0.00014 -0.00079 -0.00072 -0.00074 -0.00048 -0.00042 -0.00044 0.00056 0.00053 0.00051 0.00029 0.00025 0.00024 -0.00002 0.00001 0.00003 -0.00010 -0.00008 -0.00013 -0.00012 -0.00009 -0.00013 -0.00012 -0.00010 -0.00015 -0.00013 -0.00024 -0.00032 -0.00025 -0.00021 -0.00029 -0.00022 -0.00022 -0.00030 -0.00023 -0.00006 0.00000 -0.00003 0.00000 0.00006 0.00003 -0.00005 0.00001 -0.00002 -0.00013 -0.00018 -0.00013 -0.00015 -0.00020 -0.00015 -0.00012 -0.00016 -0.00011 -0.00123 -0.00122 -0.00119 -0.00118 -0.00130 -0.00129 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00022 0.00003 0.00023 -0.00002 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00012 -0.00005 -0.00009 -0.00026 -0.00010 -0.00013 0.00006 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00009 -0.00004 0.00010 0.00004 0.00002 0.00003 -0.00005 -0.00008 -0.00013 -0.00015 -0.00004 -0.00005 0.00004 -0.00001 0.00003 -0.00001 0.00010 -0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00007 0.00000 0.00001 0.00004 0.00000 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00007 -0.00007 -0.00005 0.00007 0.00036 0.00009 0.00011 0.00003 0.00011 -0.00002 -0.00003 -0.00007 0.00006 -0.00006 -0.00002 0.00014 -0.00005 -0.00005 0.00001 -0.00002 -0.00001 0.00012 0.00001 0.00000 -0.00009 -0.00004 -0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00005 -0.00001 0.00004 0.00001 -0.00007 -0.00002 0.00000 0.00008 0.00013 0.00000 -0.00013 -0.00009 -0.00012 0.00006 0.00006 -0.00001 0.00003 -0.00002 0.00005 -0.00004 0.00001 -0.00005 0.00000 0.00002 0.00007 0.00004 -0.00001 -0.00006 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0.00004 0.00019 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00014 -0.00004 -0.00002 -0.00019 -0.00014 -0.00015 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00009 -0.00003 0.00009 2.65240 2.76975 2.81180 2.81181 2.81040 2.80424 2.80062 1.95013 2.62728 2.54403 2.92099 2.08677 2.11415 2.91285 2.09308 2.09978 2.11209 2.09123 2.91312 2.11703 2.08921 2.91198 2.09054 2.11809 2.87818 2.10146 2.09598 2.72257 2.64403 2.74607 2.09137 2.08877 2.08692 2.08621 2.08799 2.09065 2.69084 2.71344 2.70485 2.06815 2.64527 2.06905 2.63612 2.07169 2.70813 2.06864 2.07290 2.07862 2.09235 2.09194 2.05761 1.96835 1.96172 1.97819 1.99219 1.93100 1.92986 2.06121 1.96363 1.89407 1.94120 1.87389 1.91677 1.87050 1.95920 1.92037 1.90560 1.89953 1.91804 1.85839 1.93922 1.96108 1.88742 1.91305 1.88461 1.87562 1.96346 1.94116 1.88749 1.91701 1.89600 1.85470 1.97493 1.87766 1.94475 1.89255 1.91530 1.85349 1.96399 1.99029 1.87717 1.89492 1.89449 1.83653 2.09128 2.10848 2.08326 2.06993 2.13393 2.07930 1.93238 1.94847 1.92040 1.89086 1.89552 1.87444 1.92122 1.95312 1.92871 1.88279 1.89869 1.87763 2.09595 2.04764 2.13957 2.11318 2.04139 2.12858 2.15253 2.02373 2.10692 2.08774 2.11111 2.08432 2.08932 2.08212 2.11174 2.07617 2.11860 2.08841 2.15809 2.02889 2.09621 1.83174 1.94469 1.94490 1.91516 1.91424 1.91162 0.02223 -3.11644 3.12529 1.05369 -1.08729 2.56812 0.49716 -1.55628 -1.45257 2.75966 0.70622 -1.35273 0.80623 2.83647 2.67642 -1.44781 0.58243 2.71295 0.62281 -1.40213 -1.31282 2.88022 0.85528 3.06672 -1.06592 1.00131 -1.02656 1.12399 -3.09197 -2.94124 1.17374 -0.85563 1.15143 -1.01677 -3.04614 -3.13466 0.00084 0.00071 -3.13869 -1.19588 0.92230 2.95593 0.88686 3.00504 -1.24451 2.91499 -1.25001 0.78362 -1.17611 2.92921 0.89099 2.97699 0.79913 -1.23910 0.94817 -1.22969 3.01527 3.08703 0.97881 -1.10066 0.91471 -1.19351 3.01021 -1.10710 3.06786 0.98840 -1.01337 1.08013 -3.11099 1.06822 -3.12146 -1.02940 3.08572 -1.10396 0.98810 -2.80931 0.35160 -0.58934 2.57157 1.39836 -1.72392 0.01497 -3.12072 3.13753 0.00184 3.11866 -0.01439 -0.00370 -3.13676 -3.13591 -0.00037 -0.00044 3.13509 0.00090 3.13765 -3.13431 0.00244 -0.00164 -3.14127 3.13373 -0.00589 -3.13432 0.00422 -0.00169 3.13684 3.13602 -0.00081 -0.00274 -3.13956 0.00309 -3.14086 -3.14051 -0.00127 -0.00271 3.13660 3.14119 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.009510 0.002493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.683688e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 17 22 5 8 9 7 10 33 12 21 6 23 24 7 25 26 27 28 13 29 30 14 31 32 11 34 35 12 16 15 36 37 38 39 40 41 18 19 17 42 18 43 20 44 21 45 46 47 48 49 1.4036 1.4657 1.4879 1.488 1.4872 1.484 1.4821 1.032 1.3903 1.3462 1.5457 1.1043 1.1188 1.5414 1.1076 1.1112 1.1177 1.1066 1.5415 1.1203 1.1056 1.5409 1.1063 1.1208 1.523 1.112 1.1091 1.4407 1.3992 1.4531 1.1067 1.1053 1.1043 1.104 1.1049 1.1063 1.4239 1.4359 1.4314 1.0944 1.3998 1.0949 1.395 1.0963 1.4331 1.0947 1.0969 1.1 1.1072 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 17 5 5 8 7 7 10 12 2 2 2 6 6 23 5 5 5 7 7 25 3 3 3 6 6 27 2 2 2 13 13 29 2 2 2 14 14 31 3 3 3 11 11 34 10 10 12 4 4 11 8 8 8 36 36 37 9 9 9 39 39 40 12 12 18 11 11 17 1 1 16 15 15 17 15 15 20 19 19 21 4 4 20 1 1 1 47 47 48 1 2 2 2 3 3 3 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 8 9 9 10 33 33 21 6 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 34 35 34 35 35 12 16 16 11 15 15 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 17 42 42 16 18 18 17 43 43 20 44 44 21 45 45 20 46 46 47 48 49 48 49 49 117.8964 112.7817 112.4008 113.3379 114.1238 110.6328 110.5664 118.0968 112.5014 108.5235 111.2247 107.37 109.8194 107.1753 112.2552 110.0212 109.1861 108.8384 109.8952 106.4791 111.1094 112.3542 108.1409 109.6098 107.9854 107.4676 112.4983 111.2199 108.1434 109.8387 108.6309 106.2682 113.1523 107.5825 111.4241 108.435 109.7424 106.1986 112.5281 114.0309 107.5464 108.5711 108.5537 105.2303 119.8287 120.8036 119.3586 118.5988 122.2637 119.1366 110.7143 111.6415 110.0304 108.3414 108.6048 107.3961 110.0737 111.9035 110.5075 107.8791 108.7907 107.5795 120.0912 117.3242 122.5837 121.0805 116.9651 121.9526 123.335 115.9503 120.7145 119.6183 120.9556 119.4255 119.7081 119.2941 120.9977 118.9546 121.3909 119.6544 123.6524 116.2485 120.099 104.9462 111.4239 111.4348 109.7325 109.6794 109.5274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 22 22 17 17 17 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 10 10 10 33 33 33 7 7 7 33 33 33 21 21 12 12 2 2 2 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 3 3 34 34 35 35 10 10 16 16 10 10 12 12 4 4 11 11 12 12 19 19 12 12 18 18 11 11 42 42 1 1 16 16 15 15 44 44 19 19 45 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 17 17 22 22 22 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 12 12 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 16 18 47 48 49 6 23 24 6 23 24 13 29 30 13 29 30 14 31 32 14 31 32 6 27 28 6 27 28 11 34 35 11 34 35 11 15 20 46 7 25 26 7 25 26 7 25 26 3 27 28 3 27 28 3 27 28 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 12 16 12 16 12 16 4 15 4 15 17 42 17 42 18 19 18 19 17 43 17 43 20 44 20 44 1 18 1 18 15 43 15 43 21 45 21 45 4 46 4 1.2982 -178.5443 179.0581 60.364 -62.3055 147.1478 28.4892 -89.1704 -83.2201 158.1213 40.4617 -77.5045 46.1967 162.5219 153.3448 -82.954 33.3711 155.4127 35.6581 -80.3629 -75.2426 165.0028 48.9819 175.791 -60.9965 57.4456 -58.765 64.4475 -177.1104 -168.573 67.2012 -49.0717 65.9479 -58.2779 -174.5508 -179.6022 0.0473 0.0392 -179.8283 -68.5212 52.8409 169.3578 50.8116 172.1736 -71.3094 167.0192 -71.6187 44.8982 -67.3607 167.8658 51.0785 170.6017 45.8282 -70.9592 54.3563 -70.4172 172.7955 176.8781 56.0824 -63.0616 52.4125 -68.3832 172.4728 -63.4309 175.7735 56.6295 -58.0491 61.8996 -178.2366 61.2158 -178.8355 -58.9717 176.8136 -63.2377 56.6261 -160.891 20.212 -33.7018 147.4011 80.195 -98.7021 0.8549 -178.8058 179.768 0.1073 178.6877 -0.8318 -0.2146 -179.734 -179.6747 -0.0195 -0.027 179.6282 0.053 179.7746 -179.5834 0.1382 -0.0948 -179.9821 179.551 -0.3362 -179.5914 0.2439 -0.0962 179.7391 179.6884 -0.0375 -0.1585 -179.8844 0.176 -179.9584 -179.9387 -0.0731 -0.1534 179.7093 179.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:13,14,22,8,9,20,6,19,7,21,5,18,16,10,15,11,17,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,8.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2/rA:49ONNN2CCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s2;s3;s10;s4s11;s8;s9;s12;s11;s1s16;s15s17;s15;s19;s4s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s13;s13;s14;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.959708 0.000000 5.163388 4.006932 0.000000 5.562788 7.977008 4.201247 0.000000 7.014150 1.499811 3.110762 7.294503 0.000000 7.213014 2.478043 2.490233 6.444164 1.540277 0.000000 6.619257 3.139514 1.498139 5.096915 2.548938 1.536760 0.000000 7.671701 1.500129 4.577673 8.355899 2.483021 3.720743 4.064334 0.000000 9.326595 1.500578 5.298720 9.289703 2.474418 3.269334 4.264694 2.483612 0.000000 4.988866 5.139400 1.497912 2.861890 4.488128 3.826614 2.469422 5.533100 6.492206 0.000000 3.710632 6.229750 2.472541 2.442151 5.427913 4.960588 3.806376 6.424536 7.631651 1.508880 0.000000 4.171265 7.590587 3.745709 1.391566 6.802753 6.183458 4.953987 7.818815 8.971993 2.552331 1.444887 0.000000 6.733161 2.477611 3.983514 7.290088 3.085263 4.003178 3.768853 1.529844 3.797690 4.599090 5.389596 6.728483 0.000000 10.414148 2.483052 6.238373 9.943016 3.792913 4.358981 5.051131 3.095542 1.530061 7.227588 8.479613 9.760784 4.251029 0.000000 3.621871 8.693161 4.895288 2.459033 7.835151 7.347836 6.224849 8.796411 10.098566 3.858607 2.481746 1.426265 7.671381 10.957811 0.000000 2.476056 6.200006 2.866461 3.693120 5.312712 5.195447 4.326762 6.184523 7.619572 2.513369 1.376560 2.435525 5.181288 8.594871 2.824624 0.000000 1.376940 7.515713 4.255303 4.188905 6.588453 6.537589 5.733965 7.391816 8.924958 3.821547 2.426034 2.797493 6.367107 9.938898 2.410562 1.424190 0.000000 2.310148 8.656279 5.101997 3.745576 7.738268 7.498337 6.553567 8.603949 10.072650 4.360391 2.851789 2.464261 7.511507 11.033772 1.417597 2.459658 1.384888 0.000000 4.806087 10.004812 6.146139 2.826204 9.165795 8.565817 7.386930 10.149735 11.395994 5.003075 3.779136 2.451463 8.994761 12.204977 1.435877 4.259529 3.741920 2.496117 0.000000 6.020924 10.273474 6.404998 2.431701 9.508155 8.729870 7.457684 10.540015 11.621214 5.138778 4.227736 2.782863 9.392934 12.326038 2.426296 5.050010 4.836368 3.732738 1.368721 0.000000 6.301367 9.293288 5.512180 1.326675 8.609189 7.714880 6.378216 9.669767 10.592700 4.188056 3.651286 2.338906 8.572209 11.215705 2.775431 4.773824 4.976437 4.192137 2.415741 1.436475 0.000000 1.448280 7.153982 5.023168 6.438721 6.238656 6.714796 6.359799 6.742724 8.454702 5.209805 4.239518 5.077737 5.959171 9.591022 4.832271 2.863661 2.424127 3.649033 6.122847 7.258542 7.352312 0.000000 5.969599 2.153056 2.674407 6.794451 1.114964 2.169763 2.657689 2.510069 3.382442 3.993565 4.708420 6.133395 2.674036 4.619150 7.055203 4.398886 5.620557 6.832679 8.433253 8.895648 8.112323 5.155210 0.000000 7.409977 2.185258 3.926948 8.118296 1.109478 2.183426 3.480387 3.066821 2.580202 5.382453 6.196018 7.564221 3.940867 4.084206 8.513362 5.951159 7.125632 8.315360 9.855649 10.258685 9.416307 6.525418 1.778834 0.000000 8.307003 2.607156 3.428582 7.107071 2.182369 1.108650 2.161733 4.052733 2.954064 4.608006 5.870102 7.014454 4.535256 3.840797 8.249216 6.228036 7.590232 8.499729 9.404877 9.450135 8.338791 7.817290 3.080395 2.656678 0.000000 7.065699 3.412686 2.681191 6.463193 2.173829 1.105672 2.188440 4.598476 4.046477 4.071632 5.005844 6.156353 4.894057 5.263111 7.232925 5.186003 6.425553 7.347482 8.423762 8.624915 7.684396 6.613008 2.628867 2.376541 1.771498 0.000000 7.303243 3.972006 2.185348 4.870950 3.489385 2.178804 1.111108 5.014016 4.900903 2.707007 4.124930 5.023724 4.725800 5.522502 6.378565 4.916448 6.286154 6.920829 7.389985 7.264273 6.062675 7.206957 3.739106 4.332385 2.384104 2.624605 0.000000 6.886612 2.740166 2.126793 5.423735 2.683623 2.173460 1.116248 3.446616 3.981578 2.746032 4.123911 5.293083 2.979211 4.522370 6.570815 4.609829 6.031744 6.883998 7.740670 7.804640 6.707502 6.565794 2.753714 3.762515 2.590282 3.094830 1.788598 0.000000 7.470211 2.185233 4.988850 8.865000 2.702591 4.168998 4.700280 1.111209 2.911388 6.047539 6.750420 8.181941 2.179266 3.766199 9.035342 6.294553 7.382823 8.676128 10.434015 10.947712 10.181429 6.384367 2.549283 2.944916 4.620457 4.858150 5.724574 4.260458 0.000000 8.671861 2.131390 5.553681 9.194749 3.422738 4.559299 4.890318 1.113138 2.579563 6.415305 7.372047 8.731894 2.166928 2.647631 9.738694 7.188567 8.392936 9.582806 11.065920 11.406480 10.492721 7.735614 3.603287 3.923981 4.680595 5.497613 5.735089 4.147547 1.782714 0.000000 9.573746 2.129207 5.261676 9.225788 2.560437 2.919861 4.129973 3.421232 1.112979 6.519917 7.701608 8.987645 4.598808 2.164299 10.148643 7.784218 9.104216 10.196181 11.404574 11.567767 10.502671 8.776910 3.640253 2.493146 2.353269 3.528682 4.600989 4.096368 3.807041 3.658460 0.000000 9.527292 2.187127 5.953692 10.058704 2.906930 3.985776 5.098295 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5.036836 5.426241 2.935788 2.205821 7.099076 8.093652 9.279174 3.945642 1.104911 10.321135 8.096960 9.261600 10.299849 11.522326 11.735004 10.784620 8.820265 4.910840 4.650764 4.754326 6.048863 6.070237 4.643357 3.683937 2.157853 3.099568 2.574278 7.155018 7.780642 6.474929 4.502469 4.802255 3.751147 1.785652 0.000000 10.729884 3.477473 6.939875 10.416921 4.616729 5.071160 5.741662 4.148535 2.189275 7.827551 8.992537 10.219141 5.346886 1.106317 11.365287 9.069020 10.330856 11.401013 12.580891 12.720532 11.665691 9.866187 5.525493 4.747476 4.442773 5.970657 6.174318 5.164703 4.736442 3.635950 2.498988 2.511342 7.571139 8.358459 7.337926 6.050465 6.012085 5.203435 1.797082 1.784140 0.000000 2.792542 4.812734 2.421983 4.564147 4.055543 4.285904 3.755408 4.712640 6.254875 2.696016 2.131679 3.427372 3.844197 7.237141 3.928798 1.094409 2.214630 3.460343 5.363026 6.130602 5.748777 2.578831 3.046094 4.734972 5.369099 4.338399 4.589430 4.048350 4.775664 5.741285 6.492854 6.698938 2.567152 3.666161 3.220852 4.248946 2.743970 4.314783 7.130962 7.334534 8.254321 0.000000 2.570478 9.009753 6.204329 4.680670 8.409634 8.510785 7.645300 8.628836 10.490465 5.486091 3.963307 3.492617 7.373484 11.287103 2.197777 3.448681 2.159679 1.094902 2.773647 4.158428 4.905346 4.032460 7.388473 9.075778 9.560600 8.467567 8.171399 7.841843 8.673661 9.501959 10.801184 10.936328 6.188937 5.947540 5.920895 7.310928 6.465471 7.622702 11.070816 11.209609 12.361166 4.362862 0.000000 5.015040 10.344175 7.155218 3.952462 9.845661 9.640535 8.473342 10.128673 11.799758 6.018031 4.679414 3.466332 8.777089 12.400474 2.191820 4.926826 4.140597 2.749950 1.096286 2.173227 3.442730 6.429333 8.952663 10.663831 10.578573 9.660195 8.723514 8.612262 10.405939 10.933003 12.038107 12.429363 7.200437 6.079276 6.347190 8.837029 7.930009 8.726484 11.973422 12.365541 13.479735 6.011040 2.562450 0.000000 7.052597 10.914889 7.584994 3.419806 10.527585 10.027424 8.647373 10.921545 12.273195 6.212259 5.329199 3.888720 9.592388 12.672152 3.453170 6.152503 5.884948 4.677269 2.176000 1.094669 2.191888 8.334805 9.819554 11.462142 10.795971 10.129416 8.609830 8.724506 11.419729 11.648126 12.411499 13.074076 7.710838 5.881429 6.403430 9.834441 8.829206 9.273198 12.045844 12.719176 13.711086 7.217037 4.896375 2.529740 0.000000 7.461907 9.475501 6.206816 2.078892 9.170039 8.438622 6.957136 9.737850 10.696865 4.783002 4.512324 3.326613 8.558932 10.971497 3.897163 5.750640 6.087894 5.319344 3.431462 2.198570 1.096935 8.452517 8.674402 10.166523 9.035171 8.634490 6.703556 6.996131 10.400790 10.413641 10.725099 11.616801 6.436668 4.158422 4.865104 9.036566 7.868148 8.068847 10.217857 11.138947 11.944594 6.639717 5.991782 4.355645 2.524804 0.000000 2.046878 7.218612 6.002531 7.493002 6.497940 7.257121 7.205507 6.581296 8.517319 6.326277 5.346707 6.119074 5.890822 9.638018 5.721563 3.950731 3.330699 4.423147 6.930939 8.157871 8.355828 1.099955 5.423729 6.688919 8.331217 7.120663 8.122691 7.458928 6.058333 7.485470 8.929667 8.516943 5.911270 7.239235 6.760250 5.641944 5.101253 6.734042 9.863945 9.515199 10.581193 3.672456 4.497173 7.017785 9.098847 9.408980 0.000000 2.135345 5.637064 4.634708 6.460524 5.094503 5.905879 5.741654 4.958643 7.008098 4.956483 4.183198 5.167808 4.127254 8.017249 5.113047 2.858745 2.778741 4.077073 6.452752 7.512363 7.467518 1.107231 4.001446 5.485136 6.957791 5.988050 6.723490 5.839204 4.607236 5.865148 7.492013 7.124169 4.793341 5.978802 5.216229 3.942112 3.324780 4.934464 8.183447 7.864807 9.008483 2.373451 4.518828 6.776680 8.527525 8.457178 1.805065 0.000000 2.135312 6.150482 4.469679 6.492275 5.193949 5.720249 5.690672 5.854608 7.456392 4.981721 4.202931 5.195308 5.280181 8.664661 5.142006 2.868424 2.792447 4.100236 6.487344 7.550991 7.504391 1.107013 4.143942 5.418717 6.812974 5.464601 6.540953 6.119772 5.450775 6.888705 7.697308 7.580572 4.225069 5.832210 5.589949 5.379870 4.312897 6.069733 8.800860 8.726144 9.594689 2.369887 4.542035 6.810685 8.568515 8.494843 1.804299 1.808549 0.000000 0.4485038 0.1237478 0.1072559 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= 260 260 260 261 262 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14659 LenP2D= 45010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -939.903432162402 -940.031185222079 -0.127753059677 -940.265644324920 -0.234459102841 -940.268309089176 -0.002664764256 -940.278377744091 -0.010068654915 -940.280181532957 -0.001803788866 -940.280270649459 -0.000089116502 -940.280275733639 -0.000005084180 -940.280424483458 -0.000148749819 -940.280431622051 -0.000007138593 -940.280431003873 0.000000618178 -940.280431768695 -0.000000764822 -940.280431778941 -0.000000010246 -940.280431779261 -0.000000000320 -940.280431779412 -0.000000000151 -940.280431779428 -0.000000000015 -940.280431779 16 9.360213886806e+02 -5.681667806846e+03 2.058348739873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.50643171e-02 -7.38388209e-01 3.00392542e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006008689 -0.005394601 0.007171276 0.001173150 -0.016085618 0.008854993 0.008075097 0.013209790 -0.001573043 0.014611749 -0.006200959 0.003018148 -0.002657719 0.006270182 0.001169888 0.001626717 0.000721884 -0.001192271 -0.001126465 -0.001791355 0.008169265 0.004952137 0.007294537 -0.005840827 -0.005375246 0.009012595 -0.006757420 0.007646258 -0.000686222 0.000104418 -0.002080168 0.017517373 -0.016025968 0.013336101 0.001944963 -0.006099003 -0.002163761 0.002049326 -0.000420583 0.002153539 0.001946944 -0.001646286 -0.013564370 -0.001487818 0.004707148 -0.003050359 -0.011807587 0.012464373 -0.002500479 0.000797780 0.000053610 -0.001734106 0.010158257 -0.010229450 -0.002138587 -0.011933872 0.012947098 0.005088427 0.012635289 -0.014184507 -0.010933694 0.006934950 -0.004374841 -0.011306420 -0.002927541 0.005871617 0.004981113 0.000488394 -0.004903166 0.004082312 -0.003148527 0.001066409 0.000327615 -0.001237472 0.001850667 -0.003997685 -0.000480419 -0.002533668 -0.002597715 0.001315537 -0.003203335 -0.002027999 -0.004082437 -0.004136845 -0.000857531 -0.004798329 0.000474252 -0.004668373 -0.001533878 -0.001908545 -0.001151491 0.001742252 0.003609416 -0.001030831 -0.003649048 0.002884314 -0.002423610 -0.003797894 -0.002656329 -0.002859317 -0.001833697 0.004139199 0.000537374 -0.003970926 -0.003025966 -0.000962380 0.000783298 0.008767256 -0.003469993 -0.001985030 0.000129651 0.003412925 0.003498963 -0.001780219 -0.002588567 0.001622749 -0.003062976 0.002443113 0.000431434 0.005526522 0.007082888 -0.003428757 -0.001958836 0.002598964 0.000082686 -0.001785487 -0.003880058 -0.001896721 0.003024415 -0.004230899 -0.000342295 0.001394344 -0.003964205 0.002798434 -0.001918319 0.000705219 0.000123448 -0.000578044 0.006215878 -0.004464998 0.003218059 0.007962266 0.001318357 0.003944947 0.006337877 -0.005733420 -0.002765349 0.017517373 0.005772181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.289865708319 -940.289909143531 -0.000043435211 -940.290117462833 -0.000208319302 -940.290120221363 -0.000002758531 -940.290120025199 0.000000196164 -940.290122153398 -0.000002128199 -940.290122449142 -0.000000295744 -940.290122462216 -0.000000013074 -940.290122462576 -0.000000000360 -940.290122462627 -0.000000000051 -940.290122462610 0.000000000017 -940.290122463 11 9.354700142807e+02 -5.709143839196e+03 2.072397543340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792494 -13.992471 -13.976716 -13.976204 -9.965885 -9.950714 -9.934110 -9.930771 -9.921662 -9.917743 -9.915193 -9.913355 -9.912144 -9.911849 -9.910220 -9.906688 -9.906045 -9.902844 -9.900196 -9.887954 -9.877445 -9.872550 -0.967766 -0.859455 -0.825766 -0.815936 -0.769637 -0.732614 -0.698701 -0.685796 -0.678380 -0.675990 -0.644177 -0.634419 -0.605894 -0.582622 -0.568491 -0.557854 -0.551852 -0.530099 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13233 0.85937 0.94486 0.90229 1.15935 1.10652 1.16365 0.34640 0.28869 0.36142 1.15941 0.83091 0.82860 0.76235 0.89915 1.13939 0.96738 0.05401 0.33449 0.13398 1.15937 0.83099 0.83267 0.77412 0.91030 0.92778 1.19980 0.11224 0.13908 0.44436 1.15976 0.83030 0.88710 0.75091 1.08917 0.88578 0.94654 0.22464 0.05511 0.18332 1.17435 0.81421 0.73219 0.63185 0.88490 0.86021 0.87930 0.13795 0.13386 0.10077 1.17432 0.81413 0.72663 0.62509 0.90352 0.87658 0.87238 0.19211 0.12773 0.10152 1.17434 0.81425 0.73090 0.62563 0.79554 0.91218 0.91806 0.05111 0.13655 0.20522 1.17436 0.81425 0.73450 0.61243 0.91473 0.91045 0.79415 0.12993 0.15138 0.08203 1.17436 0.81426 0.73432 0.61277 0.79742 0.88867 0.93359 0.03644 0.14030 0.18766 1.17427 0.81417 0.72816 0.66786 0.87458 0.83611 0.94265 0.09751 0.09929 0.23589 1.17441 0.81376 0.75575 0.43634 0.88255 0.84778 0.84336 -0.09957 -0.00477 -0.04121 1.17433 0.81376 0.75418 0.47009 0.90421 0.85107 0.83423 0.14729 0.12419 0.18849 1.17426 0.81432 0.72632 0.68593 0.89136 0.89693 0.91545 0.17246 0.19615 0.20617 1.17426 0.81434 0.72725 0.67598 0.89602 0.88671 0.92061 0.18190 0.16319 0.23548 1.17435 0.81386 0.75673 0.40354 0.89178 0.86187 0.85601 -0.17258 0.00320 -0.06317 1.17429 0.81390 0.74216 0.60495 0.90281 0.88741 0.85296 0.17196 0.24692 0.15397 1.17446 0.81390 0.77372 0.32440 0.93856 0.80654 0.78357 -0.06155 0.03128 0.08127 1.17428 0.81403 0.74178 0.59408 0.91026 0.86214 0.87429 0.21605 0.20361 0.18607 1.17440 0.81402 0.75634 0.54325 0.90385 0.84740 0.85406 0.17257 0.10757 0.15925 1.17440 0.81415 0.75503 0.51580 0.89778 0.86623 0.84942 0.08808 0.15186 0.07115 1.17442 0.81416 0.76803 0.50280 0.86387 0.85036 0.86935 0.16318 0.18148 0.19787 1.17435 0.81431 0.74863 0.68709 0.82995 0.84867 0.95567 0.12916 0.14307 0.20402 0.51434 0.26971 0.51406 0.29615 0.51369 0.28965 0.51237 0.30343 0.51475 0.29621 0.51121 0.25251 0.51333 0.30289 0.51823 0.28117 0.51816 0.27768 0.51248 0.30347 0.50695 0.25086 0.50867 0.24310 0.51000 0.26041 0.50977 0.29193 0.51064 0.25822 0.50950 0.27090 0.50914 0.26582 0.51249 0.27939 0.50965 0.28555 0.50891 0.20253 0.51076 0.23327 0.51537 0.24076 0.51404 0.25934 0.51706 0.24553 0.51306 0.24268 0.51160 0.26280 0.51220 0.26583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264875 -0.109661 -0.330712 -0.012623 -0.349596 -0.414008 -0.363778 -0.318224 -0.319786 -0.470500 0.391602 -0.261835 -0.679333 -0.675741 0.474399 -0.551314 0.333853 -0.576581 -0.332715 -0.183901 -0.385528 -0.534934 0.215953 0.189794 0.196668 0.184204 0.189036 0.236278 0.183785 0.200601 0.204163 0.184058 0.242185 0.248237 0.229583 0.198296 0.231149 0.219599 0.225045 0.208122 0.204798 0.288561 0.255970 0.243864 0.226612 0.237410 0.244252 0.225593 0.221977 0.00000 2.37992710e-01 -7.39337674e-01 2.13903736e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6049 -1.8792 0.5437 2.0477 -124.9190 -125.9660 -131.6070 -9.1318 1.2984 -2.6172 2.5783 1.5314 -4.1097 -9.1318 1.2984 -2.6172 -54.2790 -17.3928 21.9991 -37.2988 38.9266 -1.5442 4.7613 -18.4099 0.2790 14.5548 -9074.9816 -2319.3959 -1873.8108 983.5489 -158.3983 1288.4838 365.2363 -162.5071 431.4296 -1836.4714 -1925.9859 -644.8237 130.6859 -4.9192 446.7062 0 -940.2901225 4.845E-9 1.118E-5 1.9169231,1.138524,-3.0554471,-6.7892676,0.9653588,-1.9458494 C01 [X(C18H27N3O1)] 0.2379927 -0.7393377 0.2139037 @ 0.000003401 0.000012523 0.000007784 0.000026214 0.000010945 0.000010812 0.000015999 0.000035842 -0.000035364 -0.000012850 -0.000007112 0.000017384 0.000010166 -0.000005938 -0.000020084 0.000017636 -0.000012387 0.000013330 -0.000048779 0.000002853 0.000000134 -0.000005869 -0.000018136 -0.000007796 -0.000017704 -0.000000968 0.000003724 0.000016747 -0.000031574 -0.000016872 -0.000001444 -0.000021797 0.000029215 0.000002147 0.000033074 -0.000023151 0.000004771 0.000004271 0.000008059 -0.000003915 -0.000018868 0.000007677 -0.000005284 -0.000002241 0.000003912 0.000002634 -0.000018074 0.000014962 0.000000074 -0.000003996 -0.000021420 -0.000013035 0.000002380 0.000007983 0.000002390 0.000002845 -0.000001421 -0.000003066 -0.000001157 0.000009562 0.000010699 0.000005997 -0.000016104 0.000008706 -0.000007362 -0.000014574 -0.000004610 -0.000004989 0.000003754 -0.000006893 0.000004672 0.000003821 -0.000007884 0.000007092 -0.000007182 -0.000002788 -0.000003551 -0.000002031 0.000008932 0.000005439 0.000011179 0.000002897 0.000002486 -0.000002269 0.000002799 0.000006668 -0.000005274 0.000007508 -0.000003079 -0.000001832 -0.000004273 -0.000000701 -0.000003880 0.000003451 0.000004701 -0.000006390 0.000001926 0.000007929 0.000005566 0.000001901 0.000005411 0.000007003 -0.000007198 0.000012632 0.000006373 -0.000006293 -0.000002693 -0.000005869 -0.000006145 -0.000005971 0.000001924 0.000001180 0.000003488 0.000000289 0.000005666 0.000011073 -0.000000423 -0.000006235 0.000008894 0.000004473 0.000004587 0.000004320 -0.000005761 0.000006314 -0.000003998 0.000002404 0.000004422 -0.000008148 0.000000466 -0.000004273 0.000000852 0.000001988 -0.000007136 0.000001604 0.000006370 0.000003060 0.000001274 0.000006974 0.000005942 -0.000009510 -0.000000883 -0.000004599 -0.000003630 0.000002255 -0.000001895 -0.000003384 -0.000000799 274.21209999999985 AuxInfo=1/0/N:13,14,22,8,9,20,6,19,7,21,5,18,16,10,15,11,17,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,8.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2/rA:49ONNN2CCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s2;s3;s10;s4s11;s8;s9;s12;s11;s1s16;s15s17;s15;s19;s4s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s13;s13;s14;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000221238 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:13,14,22,8,9,20,6,19,7,21,5,18,16,10,15,11,17,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,8.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2/rA:49ONNN2CCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s2;s3;s10;s4s11;s8;s9;s12;s11;s1s16;s15s17;s15;s19;s4s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s13;s13;s14;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4966.inp" -scrdir="/scratch/" chk=000221238-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 000221238 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000260 0.000061 0.079287 0.024710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.345044e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.9861389649 274 636 274 82 82 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:13,14,22,8,9,20,6,19,7,21,5,18,16,10,15,11,17,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,8.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2/rA:49ONNN2CCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s2;s3;s10;s4s11;s8;s9;s12;s11;s1s16;s15s17;s15;s19;s4s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s13;s13;s14;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.284255 0.000000 5.148908 3.867875 0.000000 5.637250 7.661246 4.290320 0.000000 6.587769 1.487929 3.085562 7.264023 0.000000 7.008213 2.522615 2.495137 6.662951 1.545725 0.000000 6.539244 3.126153 1.484013 5.243202 2.563151 1.541363 0.000000 6.807401 1.487973 4.478143 7.878134 2.478429 3.776979 4.135724 0.000000 8.719382 1.487242 5.124441 8.964495 2.472333 3.235585 4.119412 2.485821 0.000000 5.036834 4.905280 1.482107 2.865606 4.409853 3.843482 2.489342 5.313907 6.203089 0.000000 3.765208 5.833874 2.499194 2.434380 5.267081 4.977853 3.832657 5.936103 7.244572 1.523030 0.000000 4.246981 7.178209 3.814682 1.390320 6.682190 6.304044 5.042533 7.239701 8.575496 2.564780 1.440700 0.000000 5.790756 2.519094 3.978041 6.717849 3.179409 4.195539 4.015242 1.541536 3.805584 4.443768 4.849387 6.039654 0.000000 9.703465 2.527556 5.993103 9.404815 3.810626 4.343341 4.873202 3.175541 1.540948 6.829007 7.951724 9.172074 4.278873 0.000000 3.692637 8.196200 4.975534 2.490293 7.666366 7.455356 6.312859 8.072104 9.644048 3.892768 2.495170 1.453136 6.794374 10.296740 0.000000 2.495371 5.695125 2.848157 3.708178 5.021888 5.074518 4.278586 5.581313 7.153685 2.541609 1.399157 2.451491 4.526355 8.025516 2.834631 0.000000 1.403570 6.924910 4.268648 4.234630 6.264210 6.437892 5.707483 6.619194 8.394594 3.864647 2.464592 2.844586 5.487496 9.277787 2.440730 1.431368 0.000000 2.376753 8.073091 5.147274 3.776303 7.474302 7.499189 6.578638 7.788877 9.549690 4.391512 2.868645 2.492789 6.545932 10.329952 1.423919 2.460695 1.399805 0.000000 4.884960 9.512024 6.242970 2.856176 9.031100 8.737798 7.508730 9.392865 10.944464 5.031928 3.786617 2.467580 8.066121 11.512152 1.435893 4.269359 3.773008 2.508284 0.000000 6.118333 9.859905 6.519374 2.450361 9.448279 8.977414 7.620075 9.872850 11.230452 5.163046 4.236040 2.795364 8.564795 11.676633 2.448063 5.072987 4.887896 3.766994 1.394959 0.000000 6.388429 8.975646 5.631795 1.346226 8.608131 7.996799 6.564892 9.143000 10.274999 4.211437 3.657910 2.346976 7.918746 10.654581 2.800353 4.798198 5.027279 4.222952 2.436235 1.433087 0.000000 1.465677 6.437523 4.936179 6.489496 5.696217 6.344114 6.178492 5.910302 7.798039 5.226439 4.276785 5.135428 5.135660 8.891587 4.898272 2.877765 2.458296 3.717804 6.198955 7.345744 7.422303 0.000000 5.496321 2.115961 2.652803 6.682761 1.104256 2.151230 2.700594 2.507038 3.383115 3.913925 4.503370 5.939409 2.757299 4.630993 6.798542 4.064260 5.235039 6.490163 8.196425 8.729111 8.011496 4.600603 0.000000 7.066721 2.161214 3.989714 8.235964 1.118762 2.193981 3.516108 3.004133 2.616563 5.391111 6.158361 7.590670 3.978138 4.134601 8.501085 5.768012 6.916286 8.194177 9.892735 10.375895 9.579422 6.014452 1.789030 0.000000 8.106915 2.732466 3.435250 7.390199 2.188240 1.107616 2.169134 4.178861 2.936204 4.647768 5.914480 7.179930 4.811414 3.883038 8.402860 6.125149 7.508694 8.531600 9.637919 9.772724 8.700204 7.433347 3.074094 2.609518 0.000000 6.925284 3.461014 2.710045 6.846499 2.180097 1.111152 2.185432 4.614753 4.100235 4.132770 5.118882 6.427091 5.012589 5.327612 7.506918 5.125505 6.418149 7.490137 8.792672 9.081909 8.159098 6.245373 2.554069 2.426797 1.777556 0.000000 7.313071 4.035620 2.170992 5.212035 3.515625 2.186638 1.117688 5.155252 4.803833 2.804786 4.262278 5.274432 5.050633 5.409246 6.635125 4.951848 6.366267 7.087244 7.707049 7.639031 6.464370 7.075961 3.771376 4.358957 2.416796 2.593831 0.000000 6.785349 2.709935 2.109407 5.344189 2.712161 2.157271 1.106638 3.594309 3.736484 2.707518 4.049157 5.201705 3.375160 4.213724 6.478931 4.534748 5.942373 6.778957 7.641523 7.714040 6.639529 6.439358 2.888627 3.785838 2.551008 3.081345 1.793437 0.000000 6.609304 2.162370 4.920286 8.456857 2.662384 4.164718 4.754319 1.120296 2.961253 5.878816 6.326756 7.673103 2.191706 3.906485 8.375110 5.738719 6.645272 7.911130 9.744909 10.354191 9.725968 5.527829 2.534375 2.822437 4.653637 4.800427 5.817088 4.416177 0.000000 7.744722 2.112069 5.437465 8.642488 3.396395 4.607462 4.948756 1.105556 2.536835 6.172769 6.841217 8.081611 2.165064 2.732546 8.923141 6.554271 7.560603 8.679455 10.196596 10.626435 9.872278 6.867755 3.586789 3.823371 4.809768 5.517148 5.886079 4.259326 1.780797 0.000000 9.072169 2.104687 5.066962 9.033611 2.520268 2.822040 3.908750 3.402140 1.106262 6.238936 7.389171 8.718783 4.608674 2.162517 9.855690 7.384309 8.686009 9.826365 11.145929 11.372180 10.353105 8.173396 3.596245 2.524042 2.226867 3.565968 4.409192 3.750118 3.806474 3.612621 0.000000 8.977434 2.164703 5.869043 9.812680 2.927489 3.960764 5.011921 2.695346 1.120838 7.022926 7.937029 9.309815 4.203707 2.190350 10.285021 7.671915 8.821636 10.052770 11.628565 12.014583 11.132574 7.916963 3.736519 2.683487 3.749034 4.657155 5.760985 4.715325 2.771019 2.640851 1.780983 0.000000 5.100072 4.505358 1.031986 4.545189 3.441398 2.708044 2.084853 5.182985 5.675384 2.082366 2.775009 4.013667 4.808049 6.689010 5.070201 2.980197 4.289657 5.172872 6.329955 6.655839 5.837419 4.880309 3.002365 4.133565 3.668827 2.482488 2.511066 2.978799 5.466995 6.196817 5.481846 6.338372 0.000000 5.833352 5.680644 2.185326 2.495652 5.155099 4.299500 2.873863 6.253683 6.860041 1.112045 2.152922 2.684959 5.461448 7.416731 4.107931 3.378946 4.577241 4.868941 5.030360 4.901665 3.769082 6.144603 4.799909 6.107337 4.957744 4.490329 2.740907 3.206713 6.864870 7.074046 6.761221 7.749177 2.492314 0.000000 5.514675 4.622907 2.101909 3.110461 4.475923 4.060930 2.635744 4.923721 5.902340 1.109143 2.150545 2.990241 3.936495 6.307992 4.300459 3.106946 4.368391 4.848866 5.354194 5.393459 4.386985 5.678303 4.065110 5.551096 4.741632 4.610571 3.008440 2.378465 5.645168 5.644795 6.065958 6.777921 2.972281 1.764903 0.000000 5.692975 3.473503 4.869906 7.216933 4.119484 5.241800 5.072359 2.192720 4.635738 5.206122 5.349197 6.437631 1.106713 5.028640 6.994454 4.857275 5.572145 6.603842 8.231330 8.834902 8.337054 5.030266 3.587477 4.782495 5.883703 5.994933 6.113202 4.449309 2.490406 2.534876 5.529172 4.851616 5.656994 6.262528 4.689629 0.000000 4.853045 2.777108 3.096788 5.929181 2.899467 3.759226 3.460526 2.203376 4.231785 3.595501 3.880334 5.145811 1.105325 4.943455 5.887282 3.469329 4.491717 5.603565 7.215843 7.772444 7.162596 4.243697 2.174756 3.757210 4.574789 4.422613 4.530774 3.056586 2.606598 3.098516 4.839474 4.674522 3.863631 4.666970 3.292938 1.793441 0.000000 6.362205 2.805353 4.050336 6.375287 3.669151 4.381807 3.916709 2.182226 3.977965 4.262866 4.838908 5.900534 1.104345 4.107156 6.776232 4.819358 5.850111 6.744948 7.948417 8.284783 7.535072 5.908591 3.424226 4.603277 4.864971 5.317923 4.817780 3.046112 3.105621 2.478853 4.746884 4.586254 5.004833 5.178397 3.520538 1.795618 1.780792 0.000000 9.699674 2.778037 5.635324 8.773160 3.981309 4.170125 4.413919 3.595268 2.181982 6.321539 7.552397 8.686213 4.384376 1.103970 9.891956 7.813964 9.121458 10.072506 11.037296 11.083170 9.986667 9.030481 4.778722 4.520646 3.643987 5.217047 4.794453 3.661542 4.501735 3.291441 2.506020 3.107327 6.385099 6.794837 5.734228 5.237507 4.962150 3.972383 0.000000 9.626745 2.835684 6.379535 9.568075 4.279262 5.036836 5.426241 2.935788 2.205821 7.099076 8.093651 9.279173 3.945641 1.104911 10.321136 8.096960 9.261599 10.299849 11.522326 11.735004 10.784620 8.820264 4.910840 4.650763 4.754326 6.048863 6.070237 4.643357 3.683937 2.157853 3.099568 2.574277 7.155018 7.780642 6.474929 4.502468 4.802255 3.751147 1.785652 0.000000 10.729884 3.477473 6.939874 10.416920 4.616729 5.071159 5.741662 4.148535 2.189274 7.827551 8.992536 10.219140 5.346885 1.106317 11.365287 9.069019 10.330856 11.401012 12.580890 12.720532 11.665690 9.866187 5.525493 4.747476 4.442772 5.970657 6.174318 5.164703 4.736441 3.635950 2.498988 2.511341 7.571139 8.358459 7.337926 6.050464 6.012084 5.203434 1.797082 1.784139 0.000000 2.792542 4.812734 2.421984 4.564147 4.055543 4.285904 3.755408 4.712640 6.254875 2.696017 2.131679 3.427372 3.844197 7.237141 3.928799 1.094409 2.214630 3.460343 5.363026 6.130602 5.748777 2.578831 3.046093 4.734973 5.369100 4.338399 4.589430 4.048350 4.775664 5.741285 6.492855 6.698938 2.567152 3.666162 3.220852 4.248946 2.743970 4.314783 7.130962 7.334534 8.254321 0.000000 2.570478 9.009752 6.204329 4.680670 8.409634 8.510785 7.645300 8.628836 10.490465 5.486090 3.963307 3.492617 7.373484 11.287103 2.197777 3.448681 2.159679 1.094901 2.773647 4.158428 4.905346 4.032460 7.388472 9.075778 9.560600 8.467566 8.171399 7.841843 8.673661 9.501959 10.801184 10.936327 6.188936 5.947540 5.920895 7.310928 6.465471 7.622702 11.070816 11.209608 12.361165 4.362861 0.000000 5.015040 10.344174 7.155218 3.952462 9.845661 9.640536 8.473342 10.128674 11.799759 6.018032 4.679415 3.466332 8.777090 12.400474 2.191820 4.926826 4.140597 2.749950 1.096286 2.173227 3.442731 6.429333 8.952663 10.663831 10.578573 9.660195 8.723514 8.612263 10.405939 10.933003 12.038107 12.429363 7.200437 6.079276 6.347190 8.837029 7.930010 8.726485 11.973423 12.365542 13.479735 6.011040 2.562450 0.000000 7.052597 10.914888 7.584995 3.419807 10.527585 10.027425 8.647373 10.921546 12.273196 6.212259 5.329200 3.888720 9.592388 12.672152 3.453169 6.152502 5.884948 4.677268 2.176000 1.094669 2.191889 8.334806 9.819554 11.462143 10.795972 10.129416 8.609830 8.724506 11.419730 11.648125 12.411500 13.074075 7.710838 5.881429 6.403430 9.834441 8.829206 9.273198 12.045844 12.719176 13.711085 7.217037 4.896375 2.529740 0.000000 7.461908 9.475500 6.206817 2.078893 9.170039 8.438623 6.957136 9.737850 10.696866 4.783001 4.512325 3.326613 8.558932 10.971496 3.897163 5.750640 6.087894 5.319344 3.431462 2.198570 1.096935 8.452518 8.674402 10.166523 9.035171 8.634490 6.703556 6.996130 10.400790 10.413640 10.725099 11.616801 6.436668 4.158423 4.865104 9.036567 7.868148 8.068847 10.217857 11.138947 11.944593 6.639718 5.991782 4.355645 2.524804 0.000000 2.046878 7.218612 6.002531 7.493002 6.497940 7.257120 7.205507 6.581296 8.517319 6.326277 5.346707 6.119074 5.890823 9.638018 5.721563 3.950731 3.330699 4.423147 6.930938 8.157871 8.355828 1.099955 5.423729 6.688919 8.331217 7.120663 8.122690 7.458928 6.058333 7.485471 8.929668 8.516943 5.911270 7.239235 6.760250 5.641945 5.101254 6.734043 9.863945 9.515199 10.581193 3.672456 4.497172 7.017785 9.098847 9.408980 0.000000 2.135346 5.637064 4.634708 6.460524 5.094503 5.905879 5.741654 4.958642 7.008098 4.956484 4.183198 5.167808 4.127254 8.017249 5.113048 2.858746 2.778741 4.077073 6.452752 7.512364 7.467518 1.107231 4.001445 5.485136 6.957791 5.988049 6.723489 5.839204 4.607236 5.865147 7.492013 7.124168 4.793341 5.978802 5.216228 3.942112 3.324779 4.934464 8.183447 7.864806 9.008482 2.373451 4.518828 6.776681 8.527526 8.457178 1.805066 0.000000 2.135313 6.150482 4.469679 6.492275 5.193948 5.720249 5.690672 5.854608 7.456392 4.981722 4.202931 5.195309 5.280181 8.664660 5.142007 2.868425 2.792448 4.100237 6.487345 7.550992 7.504392 1.107013 4.143941 5.418717 6.812974 5.464601 6.540953 6.119772 5.450775 6.888704 7.697308 7.580571 4.225069 5.832210 5.589949 5.379870 4.312897 6.069734 8.800860 8.726144 9.594688 2.369887 4.542036 6.810686 8.568516 8.494843 1.804299 1.808549 0.000000 C18H27N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:13,14,22,8,9,20,6,19,7,21,5,18,16,10,15,11,17,12,3,4,2,1/E:(1,2)(4,5)/CRV:6.3,8.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,20.2/rA:49ONNN2CCCCCCC3C3CCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s2;s3;s10;s4s11;s8;s9;s12;s11;s1s16;s15s17;s15;s19;s4s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s13;s13;s13;s14;s14;s14;s16;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4485038 0.1237478 0.1072559 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14659 LenP2D= 45010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.39D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 263 263 263 264 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -939.924680662503 -940.044540536026 -0.119859873523 -940.275205835650 -0.230665299624 -940.277742480956 -0.002536645306 -940.287826862173 -0.010084381217 -940.290007528287 -0.002180666115 -940.290124165369 -0.000116637082 -940.290129886065 -0.000005720696 -940.290054486823 0.000075399242 -940.290059121017 -0.000004634195 -940.290058130991 0.000000990026 -940.290059358863 -0.000001227872 -940.290059370774 -0.000000011910 -940.290059371469 -0.000000000695 -940.290059371634 -0.000000000165 -940.290059371679 -0.000000000045 -940.290059372 16 9.354702289476e+02 -5.709144240016e+03 2.072397812732e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247624 IEndB= 247624 NGot= 402653184 MDV= 402497551 LenX= 402497551 LenY= 402422034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 5.41D+02 1.35D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.76D+02 2.51D+00. 147 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.09D+00 9.54D-02. 147 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.98D-04 1.34D-03. 75 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 4.08D-08 1.85D-05. 6 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.49D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.25D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 671 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.936 -26.045 252.323 21.780 -6.655 150.827 470.594 -53.647 513.672 51.978 -23.931 245.891 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6971.800S 2017-11-30T14:28:14.000+01:00 -18.79249 -13.99246 -13.97673 -13.97621 -9.96587 -9.95071 -9.93410 -9.93077 -9.92165 -9.91774 -9.91518 -9.91335 -9.91215 -9.91185 -9.91022 -9.90669 -9.90605 -9.90283 -9.90018 -9.88796 -9.87745 -9.87255 -0.96776 -0.85945 -0.82577 -0.81594 -0.76962 -0.73261 -0.69870 -0.68580 -0.67838 -0.67599 -0.64418 -0.63442 -0.60589 -0.58262 -0.56849 -0.55785 -0.55185 -0.53010 -0.52073 -0.49053 -0.47733 -0.46977 -0.46236 -0.43051 -0.42465 -0.41998 -0.41287 -0.41161 -0.40574 -0.39784 -0.39126 -0.38408 -0.38145 -0.37459 -0.37142 -0.36297 -0.35638 -0.35546 -0.34433 -0.33939 -0.33582 -0.32824 -0.32215 -0.32044 -0.31548 -0.30977 -0.30679 -0.29752 -0.29550 -0.29177 -0.28051 -0.27560 -0.27416 -0.26604 -0.26153 -0.21638 -0.19996 -0.18613 -0.16545 -0.15145 -0.07919 -0.03963 -0.01431 0.04309 0.04700 0.06782 0.07624 0.08711 0.09468 0.09562 0.10489 0.11046 0.11246 0.11580 0.12112 0.12381 0.12743 0.12981 0.13156 0.13671 0.14104 0.14698 0.15254 0.15536 0.15975 0.16140 0.16902 0.17061 0.17774 0.17980 0.18349 0.18742 0.19297 0.19306 0.19517 0.19676 0.20049 0.20232 0.20907 0.21387 0.21676 0.22043 0.22653 0.23207 0.23708 0.24009 0.24220 0.24472 0.25285 0.26269 0.26916 0.27207 0.27882 0.28479 0.28816 0.29327 0.29934 0.30476 0.30799 0.31170 0.31452 0.31780 0.32348 0.33324 0.33681 0.34281 0.34436 0.34771 0.36147 0.37100 0.37245 0.37618 0.38216 0.38441 0.39207 0.39331 0.39638 0.40027 0.40370 0.41087 0.41954 0.42467 0.42536 0.43344 0.44305 0.45117 0.46221 0.46989 0.47595 0.48087 0.48827 0.49406 0.49591 0.50221 0.51178 0.51867 0.53547 0.55096 0.55834 0.58966 0.59096 0.60931 0.61434 0.63446 0.65460 0.66906 0.68340 0.69701 0.70697 0.72445 0.73046 0.74370 0.75348 0.78854 0.79492 0.80222 0.82003 0.83856 0.85349 0.86084 0.86810 0.87953 0.90041 0.90848 0.91304 0.93083 0.94272 0.95256 0.96776 0.97413 0.98897 0.99247 1.00547 1.01671 1.02791 1.03018 1.03727 1.04310 1.05903 1.06810 1.08191 1.08771 1.09421 1.10214 1.11200 1.11930 1.12728 1.13548 1.15286 1.16239 1.17107 1.17983 1.19553 1.21451 1.24262 1.25019 1.25732 1.27180 1.28809 1.31824 1.34827 1.36145 1.40012 1.41039 1.42073 1.46868 1.49571 1.53357 1.58098 1.79683 22.30471 22.46375 22.50528 22.51390 22.54151 22.54437 22.56385 22.57632 22.60949 22.62557 22.64556 22.65736 22.66895 22.68178 22.69959 22.73625 22.75131 22.80997 31.52056 31.55136 31.55606 41.56067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264917 -0.109651 -0.330782 -0.012622 -0.349647 -0.413989 -0.363838 -0.318110 -0.319745 -0.470371 0.391524 -0.261815 -0.679406 -0.675726 0.474347 -0.551061 0.333941 -0.576526 -0.332706 -0.183905 -0.385604 -0.534978 0.215986 0.189777 0.196663 0.184189 0.189073 0.236266 0.183775 0.200579 0.204166 0.184035 0.242204 0.248213 0.229552 0.198304 0.231167 0.219605 0.225040 0.208120 0.204781 0.288446 0.255933 0.243848 0.226625 0.237405 0.244254 0.225595 0.221987 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N N C C C C C C C C C C C C C C C C C C -0.264917 -0.109651 -0.088578 -0.012622 0.056117 -0.033137 0.061501 0.066244 0.068455 0.007394 0.391524 -0.261815 -0.030330 -0.037785 0.474347 -0.262615 0.333941 -0.320593 -0.088858 0.042719 -0.148199 0.156858 0.00000 -4.77578349e-01 5.30889834e-01 -3.73180217e-01 2.87936162e+02 -2.60447167e+01 2.52323137e+02 2.17795988e+01 -6.65507583e+00 1.50826943e+02 -12.7818 -6.4359 -5.7613 -0.0006 -0.0004 -0.0001 8.3924 14.7663 21.5037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.5455 14.5461 21.4866 45.1521 51.8850 71.6087 82.8837 93.7312 108.5411 122.7221 150.0279 155.1106 167.5393 188.0293 202.4323 212.8097 219.0324 243.9490 253.8338 281.1863 287.4346 299.9192 308.7748 341.9228 359.3291 408.7335 425.7937 428.1583 450.7080 461.3694 508.4992 519.8382 528.4014 570.1296 585.9187 608.2486 628.0704 660.1857 698.9696 725.6966 757.6002 789.9633 794.3656 796.3866 809.7642 828.3251 868.7101 877.5383 881.7670 901.0105 903.6420 922.2507 932.4236 938.1304 960.5483 983.5694 992.9587 1010.4353 1019.4627 1035.5936 1046.1758 1063.1374 1074.3627 1084.9032 1089.2329 1091.8653 1111.7250 1113.2370 1121.4656 1139.0453 1154.4022 1162.1022 1163.3494 1176.3742 1205.9811 1209.4825 1226.7705 1249.5131 1253.7450 1279.7761 1281.8012 1289.5568 1292.8802 1317.0165 1345.6951 1347.2009 1355.2649 1360.1595 1367.3955 1372.0770 1380.4399 1385.6010 1387.7999 1389.0323 1427.9072 1436.1466 1441.7030 1455.1616 1457.7788 1458.8815 1461.5632 1466.9162 1468.3740 1472.4288 1473.6128 1478.2233 1479.4299 1485.7765 1489.0032 1490.4782 1492.9552 1563.4899 1590.6335 1625.9932 2843.4759 2851.4394 2869.2558 2878.2845 2936.3027 2962.2466 2967.3007 2977.0530 2982.6623 2992.9205 3019.2969 3022.2731 3030.5510 3031.6015 3051.2130 3054.5572 3071.8449 3075.2281 3084.1067 3090.7503 3118.0875 3124.0976 3129.4232 3151.0390 3151.6700 3162.8051 3401.8721 4.0391 4.4065 3.4562 3.7369 3.5839 3.3421 2.2713 2.1254 3.3922 3.8101 2.3438 2.4249 2.3798 3.1812 1.8816 1.3010 1.4201 1.8315 2.6921 2.4350 2.8498 2.0114 3.9065 2.3798 3.7929 3.7991 3.6825 3.0270 2.5552 2.5426 4.7294 3.4612 3.2729 3.7045 4.4771 5.3475 5.6635 2.6969 2.4226 1.6409 3.3730 1.1787 1.3858 1.1459 3.0360 1.5719 4.7349 3.0263 1.6669 1.5200 1.7708 4.8621 1.4697 1.8426 1.9351 1.3756 1.8314 3.3741 3.9320 2.4522 2.2548 2.3418 2.0246 2.0745 2.3040 1.8771 1.2592 1.9505 1.8103 2.8678 1.3117 1.4505 1.5845 1.4639 2.0940 1.6765 1.6102 1.3984 1.3441 1.1416 2.7242 1.3092 1.2276 1.5349 1.4575 2.6092 1.4848 1.3967 1.4122 1.6710 1.5986 1.2426 2.4340 1.3140 2.3496 1.1809 1.7626 2.1543 1.0658 1.1147 1.0539 1.0513 1.1330 1.0625 1.0867 1.0687 1.0556 1.0873 1.1968 2.2951 1.2196 6.9379 6.1270 6.9516 1.0720 1.0719 1.0712 1.0707 1.0649 1.0328 1.0640 1.0358 1.0357 1.0929 1.0906 1.0865 1.0931 1.0876 1.1041 1.0891 1.0987 1.0982 1.0999 1.1003 1.0885 1.0997 1.0904 1.0916 1.0902 1.0992 1.0736 0.0000 0.0005 0.0009 0.0045 0.0057 0.0101 0.0092 0.0110 0.0235 0.0338 0.0311 0.0344 0.0394 0.0663 0.0454 0.0347 0.0401 0.0642 0.1022 0.1134 0.1387 0.1066 0.2194 0.1639 0.2885 0.3739 0.3934 0.3269 0.3058 0.3189 0.7205 0.5511 0.5384 0.7095 0.9056 1.1656 1.3163 0.6925 0.6974 0.5092 1.1406 0.4334 0.5152 0.4282 1.1729 0.6354 2.1053 1.3731 0.7636 0.7270 0.8519 2.4365 0.7528 0.9555 1.0519 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