Gaussian 09 GINC-KIMIK2020 CBGUSER 000272097 EM64L-G09RevD.01 15-Mar-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 270.1820999999998 0 1 AuxInfo=1/0/N:16,17,14,12,13,9,8,20,21,11,10,19,18,15,7,5,4,3,6,1,2/E:(1,2)(4,5)(20,21)/CRV:8.3,9.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46O1O1NNN2NNCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s8;s4s8;s3s9;s3;s3;s10;s4s5;s12;s13;s6s15;s7s18;s19;s5s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s16;s17;s17;s17;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29709.inp" -scrdir="/scratch/" chk=000272097.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272097 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 19 20 20 21 6 6 11 12 13 10 15 36 15 21 18 19 45 46 9 10 22 23 11 24 25 14 26 27 28 16 29 30 17 31 32 33 34 35 18 37 38 39 40 41 42 19 20 21 43 44 1.2343 1.2342 1.5006 1.5022 1.501 1.5027 1.3592 1.0394 1.3926 1.3467 1.4206 1.3696 1.0064 1.0233 1.5328 1.5388 1.1067 1.1146 1.5402 1.1103 1.1064 1.5314 1.1246 1.1132 1.1114 1.5291 1.1102 1.1154 1.5301 1.1113 1.1136 1.0955 1.0997 1.0954 1.4569 1.0983 1.0928 1.1004 1.0985 1.0953 1.0945 1.4468 1.4132 1.3957 1.0829 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 10 10 15 15 1 1 2 19 19 45 9 9 9 10 10 22 8 8 8 11 11 24 4 4 4 8 8 14 3 3 3 9 9 27 3 3 3 16 16 29 3 3 3 17 17 31 10 10 10 33 33 34 4 4 5 12 12 12 37 37 38 13 13 13 40 40 41 6 6 15 7 7 18 19 19 21 5 5 20 3 3 3 4 4 4 5 6 6 6 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 13 15 36 36 21 2 18 18 45 46 46 10 22 23 22 23 23 11 24 25 24 25 25 8 14 26 14 26 26 9 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 5 18 18 37 38 39 38 39 39 40 41 42 41 42 42 15 19 19 18 20 20 21 43 43 20 44 44 111.8327 111.0471 111.1172 123.3491 116.4016 120.2235 119.0351 120.8877 119.5832 119.5281 120.8325 122.0126 117.1441 112.8141 109.8699 109.3775 109.3088 110.6178 104.5264 112.0146 110.2822 110.2326 109.2036 109.1493 105.7574 108.1246 109.342 108.5047 111.2394 110.2318 109.3438 111.1895 107.5939 112.8314 109.1467 109.272 106.6381 109.845 112.919 108.5639 110.4349 108.6373 106.2831 110.3185 112.8238 107.9606 110.1359 108.8831 106.5579 112.4093 110.7814 111.1443 107.5167 107.6776 107.0745 116.3134 122.2218 121.4623 111.1645 112.5443 110.5969 107.4645 106.6796 108.144 110.7064 112.0993 110.9789 107.0509 107.885 107.9305 121.6741 121.4954 116.8284 121.7923 118.6784 119.5293 119.1998 120.7799 120.0203 123.9151 115.2864 120.7979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 15 15 15 36 36 36 10 10 36 36 21 21 15 15 1 1 2 2 45 45 46 46 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 4 8 8 8 26 26 26 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 5 5 6 6 15 15 7 7 18 18 19 19 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 15 15 15 15 15 15 21 21 18 18 18 18 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 27 28 9 27 28 16 29 30 16 29 30 17 31 32 17 31 32 8 14 26 8 14 26 5 18 5 18 4 18 20 44 15 19 15 19 18 20 18 20 11 24 25 11 24 25 11 24 25 4 14 26 4 14 26 4 14 26 3 27 28 3 27 28 3 27 28 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 6 19 6 19 7 20 7 20 21 43 21 43 5 44 5 44 -65.5212 175.0091 57.6599 169.7267 50.2571 -67.0922 158.0589 -78.1893 39.3991 -77.228 46.5238 164.1122 -73.3212 50.3279 167.809 161.524 -74.8269 42.6542 156.3705 -82.3724 36.8152 -25.4739 95.7831 -145.0293 -0.477 -179.9141 -178.565 1.9979 179.5727 -0.9856 -0.4984 179.7691 -179.3483 1.1963 1.0073 -178.4481 179.3421 -0.6487 0.5727 -179.4181 163.0235 41.1755 -75.2328 -74.7374 163.4146 47.0063 39.4567 -82.3913 161.2004 -67.9388 171.9873 50.5215 169.5073 49.4334 -72.0324 54.9387 -65.1352 173.3991 -56.7791 61.7605 178.0227 65.6847 -175.7757 -59.5135 -179.142 -60.6025 55.6598 -59.4365 60.8758 179.7892 59.9139 -179.7738 -60.8604 -178.1035 -57.7913 61.1221 -35.2131 85.3953 -153.5268 -160.4033 -39.7949 81.2831 83.4013 -155.9902 -34.9123 -50.31 69.1495 -170.0828 -175.5028 -56.0433 64.7244 67.996 -172.5445 -51.7769 1.9145 -178.6059 -177.4939 1.9857 -2.0856 177.9052 178.4338 -1.5755 -179.7701 0.2558 0.2388 -179.7352 0.8757 -179.4059 -179.1501 0.5683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13614 LenP2D= 42355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.66D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00240 0.00288 0.00322 0.00352 0.00362 0.00371 0.00427 0.00577 0.00675 0.00980 0.01422 0.01456 0.01517 0.01831 0.01846 0.01881 0.02004 0.02055 0.02114 0.02130 0.02169 0.02229 0.03333 0.03551 0.03873 0.04150 0.04327 0.04485 0.04609 0.04761 0.04833 0.05070 0.05331 0.05354 0.05454 0.05461 0.05515 0.05551 0.05597 0.05640 0.05680 0.06200 0.08213 0.08549 0.09181 0.09459 0.09535 0.09749 0.12143 0.12328 0.12778 0.12899 0.12968 0.14728 0.14800 0.15688 0.15917 0.15980 0.16000 0.16001 0.16002 0.16006 0.16020 0.16022 0.16069 0.16091 0.16162 0.16800 0.17338 0.18208 0.19273 0.20825 0.21171 0.22171 0.22268 0.22579 0.22951 0.23990 0.24720 0.24989 0.25027 0.25323 0.27270 0.28685 0.29250 0.29347 0.29482 0.29702 0.31194 0.31270 0.31636 0.32033 0.32081 0.32186 0.32301 0.32399 0.32440 0.32486 0.32511 0.32570 0.32727 0.32937 0.33009 0.33484 0.33633 0.33700 0.33722 0.33859 0.34122 0.34196 0.34223 0.34262 0.34589 0.34872 0.35414 0.35950 0.36805 0.40994 0.42152 0.42738 0.43870 0.45340 0.46317 0.46711 0.50834 0.51539 0.53661 0.54995 0.72547 0.88916 1.22890 RFO step: Lambda=-1.74173950D-08. 1 2 0.00069025 0.00000018 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.48856 2.48602 2.81354 2.81870 2.81273 2.80168 2.57665 1.95236 2.60129 2.56593 2.70284 2.58997 1.92298 1.94414 2.91797 2.92183 2.09373 2.09616 2.92236 2.09335 2.09613 2.92375 2.08929 2.09110 2.11465 2.91078 2.11775 2.08938 2.91172 2.11789 2.08824 2.08919 2.08455 2.08919 2.77584 2.08408 2.08870 2.09065 2.08654 2.08887 2.09056 2.74776 2.69386 2.64934 2.06723 2.07239 1.95599 1.97045 1.96145 2.16381 2.10179 2.01736 2.06015 2.07880 2.10635 2.09803 2.08953 2.05212 2.14153 1.99043 1.91456 1.89013 1.88503 1.91678 1.86282 1.95708 1.91252 1.92094 1.90916 1.90412 1.85732 1.89129 1.92730 1.86497 1.96070 1.92905 1.88832 1.96183 1.89112 1.94195 1.89459 1.91328 1.85736 1.98001 1.93336 1.88044 1.91985 1.89033 1.85463 1.97420 1.94267 1.87921 1.91556 1.89137 1.85593 1.93638 1.92423 1.92144 1.90119 1.88930 1.89029 2.03345 2.12668 2.12303 1.93021 1.95361 1.92276 1.89220 1.88613 1.87680 1.92097 1.95513 1.92762 1.88362 1.89695 1.87782 2.11684 2.10018 2.06616 2.13745 2.09497 2.05077 2.08381 2.09419 2.10519 2.18240 2.01041 2.09038 -1.42007 2.76946 0.73338 2.62700 0.53335 -1.50273 2.70833 -1.40578 0.61597 -1.33399 0.83509 2.85683 -1.32004 0.84623 2.87388 2.72989 -1.38703 0.64063 2.67544 -1.45341 0.59645 -0.49016 1.66418 -2.56915 -0.00487 -3.13993 -3.12351 0.02462 -3.13208 0.00299 -0.00986 3.13471 3.14087 -0.00109 -0.00100 3.14023 3.14135 0.00227 0.00165 -3.13743 2.90848 0.78497 -1.25172 -1.25801 2.90167 0.86498 0.76887 -1.35464 2.89185 -1.17349 2.97561 0.86463 2.97670 0.84262 -1.26836 0.95148 -1.18260 2.98960 -1.16380 0.92784 2.95000 0.96163 3.05326 -1.20776 2.98679 -1.20476 0.81740 -1.09407 1.01363 3.09813 1.01947 3.12717 -1.07151 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0.00001 0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00007 0.00004 0.00000 -0.00003 -0.00001 -0.00007 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00027 -0.00024 -0.00022 -0.00015 -0.00012 -0.00010 -0.00017 -0.00008 -0.00012 -0.00029 -0.00020 -0.00024 0.00020 0.00015 0.00017 0.00033 0.00029 0.00031 -0.00029 -0.00031 -0.00027 -0.00003 -0.00005 -0.00001 -0.00048 -0.00024 -0.00073 -0.00048 0.00029 0.00005 -0.00007 -0.00009 -0.00011 -0.00017 -0.00004 -0.00010 0.00005 0.00000 -0.00015 -0.00020 -0.00013 -0.00004 -0.00007 -0.00015 -0.00006 -0.00009 -0.00011 -0.00001 -0.00005 0.00006 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 0.00009 0.00003 0.00007 0.00001 -0.00005 -0.00001 0.00005 -0.00001 0.00004 -0.00008 -0.00005 -0.00006 -0.00005 -0.00002 -0.00003 -0.00008 -0.00005 -0.00006 0.00035 0.00039 0.00033 0.00026 0.00030 0.00024 0.00029 0.00033 0.00027 0.00015 0.00012 0.00014 0.00018 0.00015 0.00017 0.00017 0.00014 0.00016 -0.00030 -0.00024 -0.00005 0.00002 -0.00006 -0.00001 -0.00012 -0.00008 0.00011 0.00009 0.00006 0.00004 0.00001 0.00004 0.00003 0.00006 -0.00008 -0.00012 0.00006 0.00005 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00005 -0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00001 -0.00005 -0.00008 -0.00002 0.00010 0.00002 0.00010 -0.00005 -0.00005 0.00003 0.00003 -0.00006 0.00007 0.00003 -0.00004 -0.00009 -0.00004 0.00007 -0.00008 -0.00003 0.00004 -0.00004 0.00008 0.00004 0.00005 0.00001 -0.00001 -0.00005 -0.00004 0.00005 -0.00008 -0.00003 -0.00001 0.00003 0.00009 0.00001 0.00004 0.00003 -0.00005 0.00002 -0.00002 -0.00003 -0.00007 0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00010 0.00006 -0.00001 -0.00005 0.00000 -0.00010 -0.00004 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00005 0.00004 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00027 -0.00023 -0.00022 -0.00014 -0.00010 -0.00008 -0.00016 -0.00008 -0.00013 -0.00027 -0.00019 -0.00024 0.00023 0.00018 0.00020 0.00038 0.00033 0.00034 -0.00014 -0.00018 -0.00012 0.00000 -0.00003 0.00002 -0.00062 -0.00039 -0.00076 -0.00052 0.00029 0.00005 -0.00007 -0.00010 -0.00002 -0.00013 0.00008 -0.00002 0.00007 0.00004 -0.00015 -0.00018 -0.00022 -0.00009 -0.00015 -0.00026 -0.00013 -0.00019 -0.00019 -0.00006 -0.00012 0.00004 0.00003 0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00016 -0.00008 -0.00021 -0.00028 -0.00021 -0.00013 -0.00021 -0.00014 -0.00007 -0.00003 -0.00004 -0.00004 0.00000 -0.00001 -0.00009 -0.00005 -0.00006 0.00044 0.00048 0.00039 0.00036 0.00039 0.00031 0.00039 0.00043 0.00034 0.00027 0.00023 0.00025 0.00030 0.00027 0.00029 0.00027 0.00024 0.00026 -0.00032 -0.00021 -0.00007 0.00003 -0.00003 0.00000 -0.00013 -0.00010 0.00012 0.00010 0.00009 0.00007 0.00000 0.00003 0.00002 0.00005 2.48848 2.48590 2.81360 2.81875 2.81275 2.80171 2.57667 1.95235 2.60131 2.56592 2.70284 2.58997 1.92297 1.94414 2.91796 2.92184 2.09373 2.09616 2.92237 2.09334 2.09612 2.92373 2.08931 2.09111 2.11461 2.91073 2.11775 2.08939 2.91171 2.11787 2.08824 2.08919 2.08454 2.08918 2.77577 2.08406 2.08872 2.09067 2.08653 2.08886 2.09055 2.74772 2.69385 2.64935 2.06721 2.07239 1.95591 1.97044 1.96140 2.16373 2.10177 2.01746 2.06018 2.07890 2.10630 2.09798 2.08957 2.05216 2.14146 1.99050 1.91459 1.89009 1.88494 1.91675 1.86289 1.95700 1.91248 1.92098 1.90911 1.90419 1.85736 1.89134 1.92730 1.86497 1.96065 1.92901 1.88836 1.96175 1.89108 1.94194 1.89462 1.91337 1.85737 1.98005 1.93339 1.88039 1.91987 1.89031 1.85460 1.97413 1.94269 1.87922 1.91556 1.89142 1.85593 1.93636 1.92428 1.92143 1.90121 1.88929 1.89026 2.03347 2.12671 2.12299 1.93030 1.95367 1.92275 1.89215 1.88613 1.87671 1.92093 1.95510 1.92766 1.88363 1.89696 1.87784 2.11683 2.10015 2.06621 2.13741 2.09500 2.05077 2.08378 2.09420 2.10520 2.18240 2.01040 2.09039 -1.42035 2.76923 0.73316 2.62687 0.53325 -1.50282 2.70817 -1.40586 0.61584 -1.33426 0.83490 2.85659 -1.31981 0.84641 2.87408 2.73027 -1.38670 0.64097 2.67529 -1.45358 0.59632 -0.49016 1.66415 -2.56913 -0.00549 -3.14032 -3.12427 0.02409 -3.13179 0.00305 -0.00993 3.13460 3.14085 -0.00122 -0.00091 3.14021 3.14142 0.00231 0.00150 -3.13761 2.90825 0.78488 -1.25187 -1.25828 2.90154 0.86478 0.76868 -1.35469 2.89173 -1.17345 2.97565 0.86467 2.97672 0.84263 -1.26835 0.95149 -1.18260 2.98961 -1.16388 0.92768 2.94991 0.96142 3.05298 -1.20797 2.98666 -1.20497 0.81727 -1.09414 1.01360 3.09809 1.01943 3.12717 -1.07152 -3.12957 -1.02183 1.06266 -1.08506 1.02690 3.11412 3.02166 -1.14957 0.93766 1.00162 3.11358 -1.08238 -1.02185 1.07381 -3.11647 3.08035 -1.10717 0.98573 1.06043 -3.12709 -1.03418 -0.00289 3.13916 -3.13737 0.00469 -0.00312 3.13605 3.13801 -0.00601 3.13924 -0.00094 0.00001 -3.14018 0.00847 -3.13619 -3.13454 0.00399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000006 0.003003 0.000690 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.384567e-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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 19 20 20 21 6 6 11 12 13 10 15 36 15 21 18 19 45 46 9 10 22 23 11 24 25 14 26 27 28 16 29 30 17 31 32 33 34 35 18 37 38 39 40 41 42 19 20 21 43 44 1.3169 1.3155 1.4889 1.4916 1.4884 1.4826 1.3635 1.0331 1.3765 1.3578 1.4303 1.3706 1.0176 1.0288 1.5441 1.5462 1.108 1.1092 1.5464 1.1078 1.1092 1.5472 1.1056 1.1066 1.119 1.5403 1.1207 1.1057 1.5408 1.1207 1.1051 1.1056 1.1031 1.1056 1.4689 1.1028 1.1053 1.1063 1.1041 1.1054 1.1063 1.4541 1.4255 1.402 1.0939 1.0967 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 10 10 15 15 1 1 2 19 19 45 9 9 9 10 10 22 8 8 8 11 11 24 4 4 4 8 8 14 3 3 3 9 9 27 3 3 3 16 16 29 3 3 3 17 17 31 10 10 10 33 33 34 4 4 5 12 12 12 37 37 38 13 13 13 40 40 41 6 6 15 7 7 18 19 19 21 5 5 20 3 3 3 4 4 4 5 6 6 6 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 13 15 36 36 21 2 18 18 45 46 46 10 22 23 22 23 23 11 24 25 24 25 25 8 14 26 14 26 26 9 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 33 34 35 34 35 35 5 18 18 37 38 39 38 39 39 40 41 42 41 42 42 15 19 19 18 20 20 21 43 43 20 44 44 112.0697 112.8984 112.3829 123.9772 120.4236 115.5862 118.0381 119.1067 120.6849 120.2084 119.7215 117.578 122.7004 114.043 109.6961 108.2967 108.0044 109.8236 106.732 112.1323 109.5791 110.0616 109.3865 109.0979 106.4166 108.3629 110.426 106.8552 112.3401 110.5264 108.1925 112.4046 108.353 111.2655 108.5523 109.623 106.419 113.4461 110.7732 107.7411 109.9993 108.3078 106.2624 113.1133 111.3069 107.6708 109.7536 108.3675 106.337 110.9463 110.2504 110.0907 108.9301 108.249 108.3056 116.5083 121.8498 121.6408 110.5927 111.9339 110.1659 108.4153 108.0674 107.5328 110.0636 112.0208 110.4443 107.9236 108.687 107.5914 121.2862 120.3314 118.3825 122.4669 120.0327 117.5002 119.3935 119.9881 120.6183 125.0421 115.1878 119.7699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 15 15 15 36 36 36 10 10 36 36 21 21 15 15 1 1 2 2 45 45 46 46 10 10 10 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 4 8 8 8 26 26 26 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 5 5 6 6 15 15 7 7 18 18 19 19 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 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-178.9642 1.4104 -179.4547 0.1716 -0.5649 179.6054 179.9588 -0.0623 -0.057 179.9219 179.9859 0.13 0.0945 -179.7614 166.6434 44.9756 -71.7185 -72.0787 166.2536 49.5594 44.0529 -77.6149 165.691 -67.236 170.49 49.5399 170.5525 48.2785 -72.6717 54.5158 -67.7582 171.2916 -66.6808 53.1611 169.0224 55.0972 174.9391 -69.1997 171.1306 -69.0275 46.8338 -62.6858 58.0764 177.5097 58.4115 179.1737 -61.393 -179.3062 -58.544 60.8893 -62.1947 58.8094 178.4037 173.1078 -65.8881 53.7062 57.366 178.3701 -62.0357 -58.5632 61.5115 -178.5749 176.4736 -63.4517 56.462 60.7424 -179.1829 -59.2693 -0.1476 179.8731 -179.7539 0.2668 -0.1773 179.6821 179.8022 -0.3384 179.8582 -0.0598 -0.0047 -179.9227 0.4854 -179.6921 -179.5971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.1820999999998 AuxInfo=1/0/N:16,17,14,12,13,9,8,20,21,11,10,19,18,15,7,5,4,3,6,1,2/E:(1,2)(4,5)(20,21)/CRV:8.3,9.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46O1O1NNN2NNCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s8;s4s8;s3s9;s3;s3;s10;s4s5;s12;s13;s6s15;s7s18;s19;s5s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s16;s17;s17;s17;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.147312 0.000000 6.480521 4.440040 0.000000 4.161101 2.597939 4.298459 0.000000 4.781395 4.188757 6.473115 2.337722 0.000000 1.234324 1.234212 5.564887 2.928411 3.784879 0.000000 2.574290 4.144301 8.310035 4.917214 4.207343 2.911236 0.000000 6.290475 4.321891 2.976343 2.462643 4.237237 5.086436 7.333837 0.000000 6.325165 4.447934 2.508924 3.046789 4.667549 5.201515 7.428934 1.532753 0.000000 5.663471 3.993787 4.264695 1.502694 2.802639 4.430213 6.261375 1.538785 2.558561 0.000000 7.032550 5.063570 1.500572 4.274085 6.132614 6.016994 8.501043 2.547815 1.540198 3.905299 0.000000 5.293760 3.434152 1.502215 4.061547 6.182720 4.536015 7.290434 3.639851 3.031584 4.534004 2.486970 0.000000 7.666517 5.683188 1.500985 5.770350 7.969246 6.856529 9.663540 4.288165 3.837259 5.673949 2.474361 2.476755 0.000000 6.347662 4.785618 5.261074 2.475431 3.301836 5.160954 6.801075 2.533876 3.905427 1.531430 5.077006 5.659271 6.541217 0.000000 3.628080 2.798862 5.504229 1.359199 1.392622 2.512785 3.749249 3.730344 4.121056 2.520149 5.424907 5.039205 6.986420 3.247043 0.000000 4.823406 3.031752 2.480808 4.326283 6.538354 4.229574 7.113954 4.337599 4.194089 5.029043 3.791947 1.529107 3.114975 5.867819 5.244713 0.000000 8.769335 6.685791 2.487783 6.365051 8.536927 7.866856 10.669876 4.471026 4.356560 5.954413 3.078595 3.802593 1.530082 6.559008 7.679669 4.273891 0.000000 2.296286 2.295552 6.064128 2.466104 2.485935 1.420582 2.461103 4.882927 5.095707 3.868215 6.212753 5.260446 7.482798 4.544135 1.456897 5.227311 8.364890 0.000000 2.790520 3.616438 7.465970 3.740629 2.838937 2.501768 1.369605 6.156460 6.328813 4.991215 7.522014 6.620839 8.890742 5.541276 2.473552 6.600366 9.791599 1.446814 0.000000 4.199502 4.765860 8.178402 4.158946 2.420507 3.779163 2.393856 6.433360 6.660205 5.092649 8.014283 7.508682 9.655565 5.523631 2.801955 7.654199 10.445007 2.470989 1.413177 0.000000 4.966631 4.940961 7.698619 3.571468 1.346656 4.227446 3.664135 5.574750 5.901651 4.148112 7.360639 7.268869 9.198324 4.525693 2.360783 7.573636 9.837587 2.807462 2.422703 1.395694 0.000000 7.365780 5.397318 3.524798 3.419215 4.914990 6.153562 8.316067 1.106694 2.174211 2.172287 2.919093 4.484430 4.600114 2.690436 4.626293 5.197404 4.426501 5.873657 7.091410 7.236297 6.245808 0.000000 6.068364 3.975308 2.474026 2.677696 4.798720 4.920375 7.433070 1.114575 2.173765 2.194998 2.641191 3.167961 3.706403 2.837946 4.036492 3.560867 3.879706 4.987020 6.361700 6.832130 6.124491 1.756655 0.000000 5.403146 3.681360 2.800096 2.621693 4.178993 4.331720 6.498895 2.182197 1.110311 2.682233 2.174854 2.726696 4.221978 4.171255 3.488483 3.876949 5.037314 4.267332 5.471475 5.904024 5.311631 3.083365 2.670691 0.000000 7.073017 5.339742 3.457606 3.669556 4.808246 5.947961 7.890357 2.178650 1.106434 2.940979 2.171271 4.021368 4.632558 4.258769 4.559855 5.269468 5.021077 5.641324 6.730897 6.861281 5.973715 2.436920 3.077679 1.767544 0.000000 6.124078 4.672487 4.922453 2.143701 2.493833 4.918773 6.358337 2.197591 2.752153 1.124579 4.255386 5.174686 6.336352 2.179650 2.698742 5.871298 6.636280 4.120864 5.027302 4.869835 3.754033 2.604815 3.125983 2.830121 2.712377 0.000000 8.022804 5.993357 2.121476 4.956998 6.761173 6.966414 9.445088 2.803679 2.176238 4.292461 1.113165 3.428997 2.614093 5.255149 6.174050 4.580849 2.634799 7.092346 8.403573 8.806682 8.034670 2.738277 2.913903 3.091880 2.502837 4.620372 0.000000 7.351364 5.543590 2.186587 4.962968 6.644686 6.423819 8.790144 3.501122 2.176552 4.714681 1.111402 2.769134 2.828384 6.008699 5.966133 4.247642 3.642605 6.645441 7.877608 8.373768 7.782608 3.883121 3.700995 2.499384 2.471581 4.890435 1.784046 0.000000 5.736121 4.138313 2.188211 4.979559 6.953852 5.136997 7.759788 4.572782 3.691944 5.481125 2.935320 1.110236 2.676417 6.693794 5.832612 2.180884 4.173642 5.926389 7.200052 8.120313 7.960868 5.372250 4.209848 3.312771 4.528559 6.000898 3.872317 2.795111 0.000000 4.607363 2.789902 2.137199 3.216688 5.184876 3.751872 6.375408 3.225771 2.532962 3.836285 2.572173 1.115393 3.417196 5.103314 4.070968 2.161569 4.616735 4.314547 5.639995 6.470438 6.227624 4.211661 3.010986 1.887196 3.477030 4.363244 3.637409 2.833067 1.780773 0.000000 8.179892 6.303145 2.186751 6.434942 8.524450 7.420970 10.144059 4.954616 4.193319 6.344746 2.698986 2.894559 1.111263 7.350877 7.580534 3.782194 2.178698 8.042232 9.402384 10.153894 9.712674 5.252878 4.553627 4.519716 4.824229 6.870198 2.847994 2.602538 2.675171 3.781019 0.000000 7.462535 5.571809 2.126956 6.100369 8.376056 6.779705 9.651077 4.950823 4.631257 6.213691 3.415228 2.567770 1.113607 7.001721 7.269335 2.672119 2.164294 7.587534 8.999797 9.893023 9.565398 5.369441 4.195861 4.848785 5.531924 6.981346 3.680063 3.754965 2.705617 3.653224 1.783359 0.000000 6.223143 4.582028 5.100263 2.749980 4.001313 5.090436 6.968431 2.812309 4.278701 2.196497 5.217560 5.493998 6.277796 1.095521 3.640198 5.442616 6.244862 4.722447 5.819013 6.006639 5.189589 3.017171 2.669841 4.544416 4.843918 3.112795 5.386544 6.229721 6.583648 5.095447 7.195732 6.598060 0.000000 6.246889 5.004925 6.199819 2.738899 2.785972 5.124613 6.317043 3.494189 4.724629 2.179394 6.009078 6.429116 7.533335 1.099725 3.036799 6.570087 7.628054 4.287839 5.049281 4.851006 3.825790 3.719893 3.836843 4.816612 4.998267 2.506598 6.264685 6.876259 7.443219 5.761839 8.327104 7.950379 1.770535 0.000000 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5.413954 7.629533 5.149302 7.994259 5.256875 5.058549 6.063540 4.388994 2.194035 3.072426 6.850185 6.327735 1.092826 4.244134 6.240474 7.580750 8.685023 8.651330 6.024486 4.424057 4.816567 6.110262 6.913868 5.074205 4.739727 2.437846 3.065224 3.651145 2.287987 6.356876 7.586990 7.520471 4.410152 1.766639 0.000000 3.823890 2.292766 3.398454 4.190352 6.220963 3.395623 6.219889 4.798279 4.660252 5.184765 4.532402 2.175498 4.171407 6.033400 4.859608 1.100363 5.361784 4.561201 5.853111 7.016759 7.117490 5.770780 4.120196 4.108122 5.704982 5.985709 5.427711 4.912319 2.669489 2.357443 4.748456 3.733724 5.635437 6.577360 6.881311 3.190400 1.763763 1.775951 0.000000 8.502247 6.385219 2.672420 5.963200 8.159563 7.566214 10.369632 4.118127 4.382684 5.515653 3.399726 3.970390 2.176329 5.900643 7.307278 4.173474 1.098490 8.030392 9.466278 10.104520 9.477140 4.027528 3.371130 5.087531 5.129501 6.311960 2.978976 4.206836 4.583083 4.701574 3.094622 2.558924 5.463234 6.969268 5.936504 5.370667 3.700230 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1.00017 1.11809 0.11017 0.18634 0.43094 1.15967 0.83040 0.87857 0.74260 0.97087 1.07303 0.90922 -0.00679 0.23407 0.28905 1.15944 0.83057 0.89388 0.56555 0.98429 1.00601 1.00761 0.07612 0.12538 0.29061 1.15906 0.83130 0.81975 0.75920 0.99845 0.99647 1.16090 0.21971 0.21883 0.50293 1.17426 0.81416 0.72019 0.64831 0.86092 0.92241 0.88906 0.08433 0.20240 0.12760 1.17428 0.81417 0.72232 0.63107 0.87933 0.90603 0.88021 0.09787 0.20774 0.12915 1.17439 0.81412 0.73449 0.55759 0.87562 0.77395 0.92421 0.01526 0.02280 0.08392 1.17435 0.81416 0.72969 0.64085 0.89908 0.85829 0.86379 0.11383 0.11626 0.13719 1.17435 0.81422 0.73250 0.61911 0.88802 0.83625 0.90006 0.15514 0.08101 0.12526 1.17435 0.81423 0.73391 0.61343 0.79185 0.90376 0.92668 0.04258 0.13795 0.15815 1.17422 0.81425 0.72619 0.68881 0.93853 0.90925 0.87764 0.25166 0.20300 0.15419 1.17440 0.81406 0.77398 0.28163 0.86858 0.89718 0.78521 -0.02817 0.12899 0.17109 1.17421 0.81432 0.72642 0.67943 0.93566 0.91624 0.87358 0.22937 0.21427 0.15285 1.17423 0.81432 0.72812 0.66946 0.91183 0.89489 0.91377 0.20600 0.17355 0.21922 1.17411 0.81401 0.74045 0.37839 0.87971 0.82294 0.94515 -0.04064 -0.00556 0.23786 1.17444 0.81404 0.77435 0.28990 0.90568 0.88424 0.77002 -0.09802 -0.07541 0.15136 1.17421 0.81417 0.73943 0.52871 0.92552 0.89442 0.85969 0.15476 -0.00685 0.27340 1.17444 0.81414 0.77183 0.48782 0.87958 0.95865 0.74464 0.13857 0.15724 0.20789 0.51347 0.28255 0.50496 0.25629 0.51452 0.27377 0.51454 0.27271 0.50494 0.26118 0.51508 0.29052 0.51587 0.29140 0.51597 0.28927 0.51576 0.27350 0.51529 0.30394 0.51449 0.27456 0.51377 0.27336 0.51064 0.23692 0.51420 0.27030 0.46819 0.16132 0.51073 0.27257 0.51829 0.28045 0.50841 0.23103 0.51061 0.25805 0.51717 0.27084 0.51433 0.27279 0.51674 0.25500 0.51500 0.24789 0.50086 0.19196 0.47053 0.15774 2.2488 -0.9429 1.3105 2.7683 -99.5227 -132.4515 -129.6232 7.2612 0.7579 2.4400 21.0098 -11.9190 -9.0907 7.2612 0.7579 2.4400 238.4104 -31.8508 11.2837 37.5548 44.9071 29.8077 24.4496 -4.7282 15.1502 1.9592 -6789.9938 -2343.6461 -594.9580 68.7424 156.8170 -75.9803 47.1887 53.3378 25.8776 -1524.5090 -1446.0522 -490.3479 -6.9342 36.1839 -43.5243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.1820999999998 AuxInfo=1/0/N:16,17,14,12,13,9,8,20,21,11,10,19,18,15,7,5,4,3,6,1,2/E:(1,2)(4,5)(20,21)/CRV:8.3,9.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46O1O1NNN2NNCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s8;s4s8;s3s9;s3;s3;s10;s4s5;s12;s13;s6s15;s7s18;s19;s5s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s16;s17;s17;s17;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269427 0.000000 6.608279 4.542030 0.000000 4.248300 2.606574 4.455301 0.000000 4.871755 4.233432 6.568953 2.330118 0.000000 1.316890 1.315546 5.675284 2.931887 3.786744 0.000000 2.585373 4.228291 8.363426 4.945811 4.254244 2.913128 0.000000 6.344014 4.277770 3.106193 2.456219 4.229648 5.069919 7.335338 0.000000 6.392311 4.469890 2.522565 3.068370 4.655902 5.213077 7.409060 1.544126 0.000000 5.729567 3.960193 4.412676 1.482585 2.806460 4.412759 6.286620 1.546166 2.592369 0.000000 7.169656 5.156563 1.488863 4.343574 6.151253 6.107156 8.537498 2.564193 1.546444 3.947299 0.000000 5.916744 4.163402 1.491590 4.726191 6.718563 5.197279 7.793454 4.067970 3.213129 5.085355 2.471922 0.000000 7.808025 5.723614 1.488431 5.760714 7.939431 6.942217 9.721499 4.166625 3.794594 5.587761 2.481266 2.476104 0.000000 6.441007 4.748634 5.475078 2.488555 3.344859 5.166212 6.884935 2.569624 3.956415 1.547182 5.132815 6.307339 6.431765 0.000000 3.729698 2.857470 5.626068 1.363502 1.376544 2.526954 3.786392 3.722683 4.121268 2.513302 5.475838 5.657135 6.995600 3.278787 0.000000 5.185924 3.583642 2.534903 4.941049 7.018025 4.693462 7.407192 4.812730 4.325336 5.606392 3.812649 1.540318 3.180278 6.654577 5.776188 0.000000 8.471993 6.258621 2.527865 5.966534 8.155948 7.508947 10.319454 4.107508 4.242741 5.538823 3.172943 3.817761 1.540818 6.039379 7.301006 4.325702 0.000000 2.387946 2.381135 6.168477 2.476011 2.484761 1.430281 2.476344 4.875113 5.092868 3.865325 6.274044 5.877139 7.533533 4.580853 1.468909 5.691607 8.002079 0.000000 2.839254 3.702745 7.548123 3.772724 2.884229 2.502095 1.370554 6.169145 6.325003 5.023190 7.570863 7.167491 8.940985 5.626313 2.510491 6.977676 9.443425 1.454054 0.000000 4.260703 4.842958 8.247768 4.173014 2.448528 3.778840 2.422034 6.436090 6.639079 5.116029 8.034260 8.016278 9.671565 5.602975 2.810696 8.032665 10.087111 2.461836 1.425528 0.000000 5.032913 4.992658 7.772038 3.568151 1.357831 4.215849 3.692734 5.572316 5.879831 4.163966 7.368754 7.766988 9.178548 4.591452 2.344305 7.989824 9.468315 2.785873 2.441200 1.401973 0.000000 7.418564 5.345241 3.656139 3.400671 4.894778 6.133173 8.318240 1.107956 2.182909 2.162681 2.910560 4.834675 4.435417 2.699122 4.607456 5.676633 4.075630 5.860227 7.102097 7.234427 6.236259 0.000000 6.087314 3.873415 2.651625 2.659588 4.787244 4.875745 7.418284 1.109238 2.165678 2.187300 2.667990 3.680867 3.567211 2.882460 4.021637 4.166930 3.409577 4.964796 6.360249 6.828026 6.117357 1.779217 0.000000 5.456970 3.708509 2.738441 2.659226 4.203558 4.338642 6.477970 2.181249 1.107752 2.734326 2.180798 2.901612 4.191526 4.236641 3.510911 3.867663 4.878150 4.271316 5.474346 5.902909 5.320355 3.087220 2.617387 0.000000 7.105297 5.346167 3.461089 3.645085 4.733179 5.920989 7.812667 2.188555 1.109223 2.946559 2.178149 4.092812 4.621773 4.281968 4.501269 5.321399 5.027293 5.583772 6.666916 6.771373 5.884327 2.458598 3.080121 1.775394 0.000000 6.170976 4.646584 5.022079 2.090687 2.453325 4.880905 6.349242 2.193578 2.781068 1.105604 4.282000 5.614326 6.257960 2.164313 2.645470 6.302113 6.299974 4.081261 5.022468 4.853464 3.732081 2.591130 3.103723 2.896120 2.716666 0.000000 8.085881 5.981014 2.116294 4.933430 6.712951 6.972470 9.423976 2.738394 2.169077 4.246514 1.106561 3.386410 2.518359 5.200071 6.146244 4.637234 2.733101 7.078822 8.391614 8.771342 7.986987 2.651585 2.847050 3.084164 2.554634 4.587658 0.000000 7.621600 5.787526 2.162746 5.093600 6.696678 6.641404 8.916962 3.519511 2.192264 4.774445 1.119025 2.623784 2.982121 6.068413 6.080215 4.142077 3.935756 6.797770 8.003979 8.445175 7.822344 3.838381 3.748778 2.581577 2.433105 4.922551 1.782332 0.000000 6.787143 5.195698 2.160194 5.776815 7.673820 6.166900 8.649907 4.966329 3.931862 6.066320 2.919198 1.120663 2.662261 7.323829 6.663897 2.192989 4.178461 6.853598 8.081428 8.918840 8.685475 5.623966 4.653700 3.694589 4.643526 6.505814 3.732279 2.678317 0.000000 5.384842 3.789912 2.110065 4.176933 5.942613 4.627206 7.018232 3.842148 2.788241 4.638384 2.518524 1.105653 3.394478 6.008378 4.945116 2.159857 4.625736 5.154300 6.363214 7.148889 6.914959 4.715642 3.704302 2.170514 3.555558 5.010983 3.597369 2.537359 1.781100 0.000000 8.641753 6.626293 2.164203 6.558019 8.625170 7.790102 10.485414 4.817832 4.192893 6.295737 2.682999 2.921598 1.120740 7.221741 7.758705 3.874937 2.190308 8.328828 9.697575 10.376461 9.848725 4.973583 4.410123 4.647242 4.823154 6.831994 2.592185 2.797803 2.692336 3.770060 0.000000 7.657839 5.687244 2.105969 6.197501 8.442880 6.940617 9.774218 4.938347 4.607256 6.243755 3.398578 2.530478 1.105051 7.058195 7.375256 2.727346 2.160630 7.721630 9.124199 9.989411 9.633682 5.331031 4.197555 4.806196 5.515908 6.989634 3.596071 3.818974 2.632554 3.606086 1.781553 0.000000 6.330796 4.526420 5.320879 2.780399 4.078347 5.113121 7.093598 2.822380 4.309775 2.199773 5.258059 6.189166 6.129038 1.105554 3.706764 6.337432 5.610373 4.794319 5.944214 6.131499 5.295200 2.998465 2.694058 4.582835 4.854628 3.093721 5.295977 6.288631 7.239694 6.054954 7.024286 6.643129 0.000000 6.319078 4.954875 6.398316 2.732330 2.835565 5.105412 6.397975 3.522754 4.768871 2.189073 6.062383 7.089126 7.433326 1.103095 3.053949 7.347617 7.102935 4.306966 5.129955 4.936590 3.904435 3.731873 3.866212 4.879134 5.011431 2.492310 6.214426 6.940193 8.128672 6.687038 8.236807 8.011575 1.797314 0.000000 7.520092 5.772561 5.832444 3.444656 4.103740 6.232468 7.902460 2.832811 4.213793 2.188870 5.303066 6.834443 6.659732 1.105553 4.243460 7.339985 6.107182 5.611453 6.609079 6.453113 5.314338 2.509900 3.290466 4.725366 4.352076 2.506533 5.157819 6.219112 7.779737 6.582830 7.354889 7.399817 1.791644 1.790291 0.000000 3.782245 1.782200 3.889457 1.033143 3.249179 2.508600 5.022093 2.618125 3.127919 2.194706 4.112383 4.046155 5.152668 3.101204 2.035500 4.040778 5.442208 2.604188 4.042740 4.740091 4.374768 3.659229 2.417337 2.631157 3.949197 2.984934 4.778492 4.899850 5.142018 3.629839 6.028945 5.446063 3.049019 3.484601 4.065100 0.000000 4.337593 2.575757 2.824781 4.128673 6.233738 3.769019 6.589168 4.372408 4.170173 4.940494 4.010181 2.187194 3.664950 5.883632 4.935024 1.102847 4.523078 4.808050 6.133619 7.216692 7.197984 5.315710 3.665189 3.647351 5.221254 5.717180 4.821932 4.544957 3.110697 2.485331 4.534286 3.339318 5.512940 6.499007 6.665515 3.154989 0.000000 5.987936 4.355701 2.820660 5.713653 7.896878 5.540887 8.320665 5.346103 5.004030 6.265633 4.266076 2.205933 2.924154 7.164003 6.645233 1.105292 3.959616 6.593812 7.911023 8.985360 8.918433 6.089231 4.553956 4.729212 6.026665 7.048995 4.898715 4.650328 2.595589 3.097889 3.651060 2.140476 6.714070 7.923149 7.791826 4.778432 1.791114 0.000000 5.015356 3.864734 3.481161 5.536630 7.426283 4.771629 7.263013 5.696376 5.065005 6.361158 4.619498 2.184370 4.125761 7.482546 6.171129 1.106325 5.371734 5.860880 7.010995 8.143119 8.262020 6.614965 5.143053 4.438733 5.979788 6.971183 5.528335 4.751590 2.491134 2.511264 4.660880 3.601881 7.217869 8.088150 8.224623 4.655731 1.788023 1.783921 0.000000 7.892136 5.668828 2.781758 5.486391 7.732385 6.938657 9.778584 3.898386 4.354951 5.158714 3.602953 3.995976 2.181871 5.484299 6.819488 4.187142 1.104148 7.473056 8.925170 9.611054 9.036933 3.966461 2.993129 4.892673 5.255105 6.053019 3.319929 4.528032 4.583841 4.757906 3.107191 2.501071 4.896724 6.509338 5.654070 4.900612 4.140330 3.806260 5.278282 0.000000 8.851843 6.604921 2.834651 5.860827 7.900353 7.782906 10.483790 3.695309 3.892949 5.175485 2.932063 4.282222 2.207531 5.631732 7.207990 5.037937 1.105383 8.085174 9.498177 9.994020 9.239265 3.402260 3.233941 4.728922 4.500521 5.828046 2.163277 3.720464 4.659079 4.905839 2.577651 3.099229 5.338384 6.727586 5.523738 5.518404 5.166658 4.849954 6.084940 1.786681 0.000000 9.403967 7.220927 3.477578 7.052223 9.251937 8.496987 11.341853 5.189821 5.309735 6.616504 4.141803 4.623352 2.188327 7.031128 8.387080 5.026145 1.106279 9.054389 10.500985 11.173735 10.566038 5.073309 4.487422 5.950011 6.043658 7.379034 3.621134 4.766731 4.805117 5.527759 2.509315 2.498205 6.543785 8.099916 7.041505 6.499754 5.327023 4.463324 6.015845 1.796031 1.784625 0.000000 4.949547 5.827461 9.304281 5.264828 3.422870 4.680753 2.668980 7.501952 7.667599 6.164579 9.068407 9.018597 10.738281 6.592335 3.903504 9.017502 11.176944 3.463300 2.188077 1.093929 2.173578 8.274351 7.918034 6.918583 7.738055 5.832577 9.814637 9.430380 9.888086 8.121473 11.425109 11.045095 7.140671 5.851453 7.399893 5.827122 8.216334 9.984098 9.058474 10.703982 11.078137 12.264243 0.000000 6.114141 6.056286 8.548869 4.406488 2.076977 5.311813 4.584084 6.151186 6.472263 4.720524 8.001747 8.627085 9.943188 5.010978 3.313805 8.956851 10.172456 3.882145 3.437361 2.166789 1.096661 6.673521 6.809538 6.021289 6.315242 4.106310 8.541647 8.421854 9.516336 7.757385 10.565208 10.473640 5.832047 4.241889 5.558039 5.299871 8.194847 9.884451 9.255842 9.778703 9.846368 11.269670 2.503665 0.000000 3.530186 5.245517 9.330161 5.821298 4.822031 3.930557 1.017598 8.213331 8.271673 7.096030 9.443811 8.745730 10.705902 7.645059 4.583071 8.388269 11.309070 3.392136 2.072882 2.612144 4.004436 9.166190 8.355911 7.343283 8.597473 7.061847 10.328880 9.784749 9.573331 7.933186 11.448441 10.773003 7.912278 7.066403 8.629095 5.979624 7.592170 9.313230 8.202654 10.775983 11.445412 12.339438 2.419538 4.722449 0.000000 1.792579 3.802514 8.075775 5.066200 4.836067 2.532497 1.028795 7.393665 7.433136 6.498517 8.419147 7.401419 9.372229 7.138449 4.097970 6.845161 10.024346 2.646199 2.059707 3.340758 4.498617 8.427713 7.339298 6.467866 7.956064 6.701992 9.339670 8.802402 8.237407 6.708004 10.158541 9.315607 7.214057 6.766031 8.197768 4.929666 6.036955 7.713400 6.622443 9.464116 10.293910 11.004992 3.691254 5.465231 1.795853 0.000000 0.4746061 0.1653380 0.1351971 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= 254 254 254 254 254 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13560 LenP2D= 41963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.62D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -970.794477105991 -970.911058444562 -0.116581338571 -970.879282732808 0.031775711755 -969.341636105585 1.537646627223 -969.341362610377 0.000273495207 -965.536464749853 3.804897860524 -968.571945329049 -3.035480579196 -944.202931279291 24.369014049758 -970.754272048772 -26.551340769481 -971.156951224063 -0.402679175291 -971.303576006470 -0.146624782407 -971.302378476917 0.001197529553 -971.278939436792 0.023439040125 -971.343682954786 -0.064743517994 -971.345342498383 -0.001659543597 -971.345475269841 -0.000132771458 -971.345494414821 -0.000019144980 -971.345497709616 -0.000003294795 -971.345498308016 -0.000000598401 -971.345498639730 -0.000000331714 -971.345498734455 -0.000000094725 -971.345498759070 -0.000000024615 -971.345498760611 -0.000000001541 -971.345498760955 -0.000000000344 -971.345498760984 -0.000000000029 -971.345498761 25 9.673735538742e+02 -5.835329252206e+03 2.111286789335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.84753356e-01 -3.70959671e-01 5.15577146e-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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044341142 0.086348995 -0.004262736 -0.092354167 -0.010261294 -0.016659837 -0.004114494 0.005298629 0.017222632 -0.017383446 -0.011220264 0.000346923 -0.017877806 0.001996518 -0.005055877 0.040225302 -0.056527520 0.015300191 0.001042480 0.012612731 -0.001507902 -0.001245367 0.001415357 -0.004216708 -0.001662960 0.001566206 0.004510143 0.004485611 0.000472821 0.003910387 -0.002322730 -0.002632001 -0.006831801 0.005494137 -0.009919510 -0.005335258 0.007812795 0.000666455 -0.011135154 0.008991591 -0.005327784 -0.002593323 0.006159588 -0.004289223 0.003307760 0.006368000 0.008749162 -0.002201771 -0.001994067 -0.000758315 -0.002416555 0.012485993 -0.022948332 0.005487986 -0.001278092 0.014614484 -0.003003537 0.000778659 -0.005647013 0.000890380 0.001209663 -0.002133401 0.000948906 0.001766000 -0.002063931 0.001052645 0.002742324 0.000004262 0.003331599 -0.000229852 -0.003586382 -0.000707991 -0.000343334 -0.000958628 0.000845547 -0.002164201 0.007838404 -0.009244005 0.003566547 0.002772861 0.000704081 -0.001488256 0.003608400 0.003818407 -0.002718389 0.001042030 0.003841834 -0.007590836 0.002491511 -0.003198425 0.000250685 0.000667367 0.005097960 0.001619658 -0.004474951 0.002473026 -0.004093659 0.004984358 -0.003430802 0.003176289 0.000258103 0.000848387 -0.003943468 -0.005779188 0.001433173 0.012389283 -0.003760635 0.004400079 0.000249080 -0.004920093 -0.001069766 -0.006706295 0.005070560 -0.001318694 -0.000335988 0.002636201 0.000547376 0.002938616 0.001030684 -0.003201998 -0.002013006 -0.004560265 0.003849969 -0.007467781 0.001919671 -0.000383349 0.007368121 0.001997931 0.001172101 -0.000479699 0.002466137 -0.000393605 0.010871858 -0.005306958 0.003140433 -0.006525527 -0.005454148 -0.000312832 0.092354167 0.014161806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.369497442645 -971.369516650649 -0.000019208003 -971.369516363084 0.000000287564 -971.369516717884 -0.000000354799 -971.369516748680 -0.000000030796 -971.369516756386 -0.000000007706 -971.369516761514 -0.000000005128 -971.369516761602 -0.000000000087 -971.369516761637 -0.000000000035 -971.369516762 9 9.666571363362e+02 -5.779976072986e+03 2.084067112659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785302 -18.784511 -14.199415 -14.031294 -14.024153 -13.993634 -13.975710 -9.998603 -9.992935 -9.972939 -9.949104 -9.934236 -9.913832 -9.910086 -9.909505 -9.906001 -9.886763 -9.886103 -9.879737 -9.876382 -9.864709 -1.087470 -0.931846 -0.902471 -0.869750 -0.835084 -0.823316 -0.767152 -0.724267 -0.702387 -0.679228 -0.674333 -0.642057 -0.637704 -0.598934 -0.583676 -0.577578 -0.547975 -0.541726 -0.529134 -0.517129 -0.493696 -0.488753 -0.481258 -0.457530 -0.456517 -0.445397 -0.433250 -0.419451 -0.415135 -0.408301 -0.399423 -0.390794 -0.387229 -0.381051 -0.375427 -0.364100 -0.359998 -0.356085 -0.349842 -0.336065 -0.327665 -0.326994 -0.318000 -0.310603 -0.301425 -0.297866 -0.295590 -0.288384 -0.283032 -0.277062 -0.272100 -0.269549 -0.254600 -0.253251 -0.231643 -0.221808 -0.213000 -0.193335 -0.151097 -0.121088 -0.042136 -0.033887 0.052283 0.061290 0.082862 0.085000 0.088821 0.091923 0.095703 0.097854 0.103545 0.113982 0.120314 0.123692 0.126086 0.131686 0.134787 0.140949 0.144467 0.146015 0.148246 0.152276 0.157690 0.161662 0.169526 0.176627 0.178396 0.179384 0.181354 0.186577 0.189277 0.195378 0.198878 0.201208 0.206395 0.208547 0.213384 0.219416 0.225643 0.235291 0.237319 0.240887 0.249962 0.252579 0.254522 0.264469 0.270890 0.275455 0.280175 0.282629 0.295333 0.300507 0.307636 0.312934 0.317478 0.323096 0.328198 0.340995 0.344207 0.346550 0.350183 0.353857 0.356525 0.360382 0.370373 0.377719 0.384972 0.389336 0.399286 0.404467 0.409859 0.416337 0.421592 0.428639 0.432386 0.440019 0.445737 0.458021 0.462329 0.473533 0.478404 0.488479 0.492979 0.500406 0.512683 0.522135 0.527389 0.545590 0.553292 0.567758 0.579343 0.586524 0.603537 0.613251 0.620343 0.655183 0.665616 0.676119 0.695437 0.718812 0.727900 0.733759 0.743963 0.773276 0.798373 0.815068 0.824051 0.839341 0.847618 0.867736 0.880637 0.895020 0.907270 0.920642 0.928856 0.938354 0.943269 0.951335 0.969426 0.984884 1.001151 1.007050 1.019157 1.038955 1.043628 1.053859 1.060792 1.075098 1.086806 1.089560 1.092491 1.103624 1.107246 1.121901 1.127629 1.141519 1.151451 1.164228 1.178559 1.183604 1.205147 1.240272 1.261194 1.265921 1.283599 1.301955 1.334267 1.359656 1.380158 1.393590 1.410390 1.426791 1.444730 1.505048 1.537802 1.590653 1.617466 1.776215 22.284587 22.496037 22.517385 22.526537 22.571989 22.583437 22.599845 22.642139 22.650873 22.653685 22.660575 22.677884 22.697545 22.701839 31.365176 31.476375 31.516928 31.553621 31.581779 41.471166 41.570892 29.116879 29.117182 22.047491 22.045301 22.043773 22.045499 22.049808 15.956295 15.957343 15.953929 15.955701 15.959632 15.953765 15.958508 15.959213 15.959212 15.956942 15.957312 15.956232 15.957151 15.956742 2.441705 2.715428 1.851276 1.961928 1.906193 1.708678 2.003983 1.530661 1.733923 1.492637 1.401848 1.860973 1.450739 1.467149 1.613859 1.762818 1.396075 1.512771 1.355121 1.422331 1.713107 1.377458 1.930346 1.923196 1.603301 1.620487 1.588531 1.117771 1.083412 1.492251 1.554902 1.163811 1.327058 1.108458 1.038374 1.192778 1.293624 1.302835 1.084488 1.257979 1.163920 1.233321 1.152174 1.173432 1.274173 1.128706 1.181168 1.249634 1.262970 1.273545 1.271859 1.356912 2.411520 2.347549 2.524775 1.739406 1.984498 1.684685 1.686151 2.445379 1.905732 1.750115 1.723263 2.474459 1.404952 1.549741 1.597775 1.243455 1.260045 1.527555 1.670536 1.245048 1.568236 1.430611 1.472251 1.165998 1.311264 1.558648 1.533893 1.576437 1.420538 1.449624 1.516141 1.338421 1.013158 1.129373 1.091243 1.090317 1.102014 1.160352 1.260110 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2.804066 2.876465 2.902021 3.015268 2.821702 3.271064 2.841011 2.855353 3.508078 3.327031 3.637807 3.331654 3.920635 4.584865 4.387592 5.343298 57.414871 57.410408 57.404220 57.408018 57.410792 57.408089 57.409877 57.391604 57.387437 57.388279 57.385612 57.389337 57.377856 57.382629 80.065288 80.071498 80.069959 80.072410 80.072688 105.851617 105.838678 9.666571363362D+02 PT9314.500S 2018-03-15T01:56:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.255271 -0.251477 -0.130562 -0.403541 -0.080685 0.060549 -0.666603 -0.443639 -0.442158 0.023655 -0.347495 -0.325902 -0.296886 -0.737746 0.133043 -0.716337 -0.705390 0.053580 0.409396 -0.357454 -0.334792 0.203975 0.238748 0.211711 0.212745 0.233879 0.194403 0.192731 0.194765 0.210737 0.180771 0.210955 0.212864 0.252439 0.215500 0.370485 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0.29380 1.15918 0.83099 0.82620 0.75962 0.97799 1.01837 1.10586 0.10880 0.18714 0.41732 1.15968 0.83038 0.88017 0.74619 0.96815 1.07123 0.91178 0.00258 0.23543 0.27389 1.15963 0.83052 0.88551 0.66404 0.95221 0.97257 0.98953 0.08486 0.12802 0.29873 1.15909 0.83127 0.82139 0.76777 0.99744 1.00279 1.14358 0.22497 0.22738 0.48080 1.17428 0.81416 0.72145 0.64763 0.85807 0.91570 0.89098 0.08766 0.18091 0.13561 1.17430 0.81417 0.72453 0.62104 0.87640 0.90321 0.87694 0.09424 0.18214 0.12435 1.17437 0.81411 0.73469 0.55919 0.87409 0.78212 0.92733 0.02103 0.01793 0.09229 1.17436 0.81418 0.73061 0.64730 0.89648 0.85484 0.86985 0.12295 0.10991 0.15145 1.17436 0.81425 0.73416 0.61520 0.91953 0.81384 0.88572 0.16931 0.04937 0.14520 1.17436 0.81426 0.73433 0.61145 0.79958 0.91912 0.90210 0.07711 0.14585 0.13753 1.17425 0.81427 0.72560 0.69805 0.93463 0.89544 0.87764 0.24543 0.18876 0.16341 1.17440 0.81405 0.77545 0.27083 0.87016 0.88850 0.79365 -0.03503 0.14096 0.17049 1.17424 0.81432 0.72533 0.68873 0.92352 0.89414 0.89045 0.21999 0.18397 0.17115 1.17426 0.81434 0.72725 0.67695 0.91658 0.89147 0.89472 0.21672 0.17332 0.18986 1.17417 0.81402 0.74225 0.39240 0.87781 0.82528 0.91983 -0.04659 -0.01435 0.21392 1.17445 0.81406 0.77372 0.30029 0.89763 0.87837 0.77636 -0.09046 -0.06251 0.14017 1.17424 0.81418 0.73911 0.53647 0.91984 0.88782 0.85564 0.15366 0.00690 0.25831 1.17445 0.81414 0.77241 0.48987 0.87463 0.94692 0.75365 0.13590 0.16101 0.20504 0.51336 0.29316 0.50805 0.26214 0.51404 0.27662 0.51338 0.28685 0.51229 0.24963 0.51738 0.29057 0.51348 0.28785 0.51286 0.30630 0.51836 0.27467 0.51275 0.30388 0.51777 0.27724 0.50980 0.28052 0.50918 0.24318 0.51015 0.27852 0.46813 0.17351 0.50831 0.23093 0.51275 0.28829 0.50942 0.28627 0.50907 0.26588 0.51259 0.28266 0.50959 0.28411 0.51209 0.26358 0.51642 0.24541 0.49370 0.19430 0.46365 0.16714 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 O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.282108 -0.279978 -0.112279 -0.391479 -0.079480 0.034360 -0.656491 -0.426453 -0.391328 0.002848 -0.371935 -0.320935 -0.315692 -0.717471 0.136546 -0.685843 -0.675476 0.101255 0.397926 -0.346175 -0.328038 0.193482 0.229818 0.209343 0.199766 0.238079 0.192056 0.198664 0.180842 0.206975 0.183373 0.204987 0.209678 0.247642 0.211333 0.358357 0.260761 0.198958 0.204310 0.225052 0.204751 0.206297 0.224326 0.238172 0.311992 0.369212 0.00000 8.27519711e-01 -5.81877824e-01 7.15599196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1033 -1.4790 1.8189 3.1496 -96.2749 -133.1663 -131.2241 6.6158 1.3340 4.1519 23.9469 -12.9445 -11.0024 6.6158 1.3340 4.1519 234.9171 -21.8300 32.6131 30.7347 42.6139 26.8547 21.5345 -6.1112 26.8545 1.1812 -6694.1425 -2478.7217 -714.4618 176.8243 237.8681 1.0805 69.7180 134.8802 39.9757 -1577.7195 -1463.9245 -548.3656 -23.4023 62.4333 -22.9974 0 -971.3695168 7.58E-9 8.791E-6 17.8039238,-9.6239395,-8.1799844,4.9186496,0.9917643,3.0867999 C01 [X(C14H25N5O2)] 0.8275197 -0.5818778 0.7155992 @ -0.000005496 -0.000034349 0.000005658 0.000052662 0.000000359 0.000009915 0.000009464 -0.000006434 -0.000016499 0.000000265 0.000001667 -0.000006318 0.000008405 0.000001538 0.000003369 -0.000038240 0.000028339 -0.000020127 -0.000004774 -0.000003830 -0.000002977 -0.000011960 -0.000001734 0.000004284 0.000008399 -0.000004056 0.000005667 0.000006210 -0.000003041 -0.000012971 0.000001681 0.000001645 0.000018040 -0.000006130 0.000014714 -0.000004554 -0.000007231 0.000005352 0.000007194 -0.000000183 0.000002719 -0.000002904 0.000000780 0.000006390 -0.000012438 0.000009063 -0.000022605 0.000013257 -0.000002887 -0.000003258 0.000003553 0.000002290 -0.000007861 0.000000541 -0.000003122 0.000000266 -0.000003674 0.000002809 0.000000475 -0.000004923 -0.000002909 -0.000000388 -0.000003273 0.000004537 -0.000002636 0.000003276 0.000001819 0.000004189 0.000001792 -0.000001953 -0.000001308 -0.000001048 0.000003787 0.000001711 -0.000002042 0.000000861 -0.000000630 0.000003822 -0.000003021 -0.000000447 0.000000750 0.000000372 -0.000001038 -0.000005757 0.000001159 0.000000937 0.000004883 0.000001767 -0.000000927 0.000001089 0.000002094 -0.000000038 0.000000143 -0.000002875 -0.000002918 0.000005737 -0.000002483 -0.000000817 0.000003325 -0.000004776 -0.000001774 -0.000001278 0.000000412 0.000002014 0.000000367 -0.000009974 0.000005729 0.000009199 -0.000005569 0.000005514 0.000000978 -0.000000764 0.000006974 -0.000000371 -0.000000201 0.000001099 0.000000139 -0.000000953 0.000000758 0.000005071 -0.000000064 0.000003029 0.000005629 0.000003523 -0.000000810 0.000005015 -0.000003024 -0.000000289 -0.000005835 0.000000591 -0.000000600 -0.000001938 -0.000005022 0.000003294 -0.000007822 0.000000660 0.000003078 -0.000005941 270.1820999999998 AuxInfo=1/0/N:16,17,14,12,13,9,8,20,21,11,10,19,18,15,7,5,4,3,6,1,2/E:(1,2)(4,5)(20,21)/CRV:8.3,9.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46O1O1NNN2NNCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s8;s4s8;s3s9;s3;s3;s10;s4s5;s12;s13;s6s15;s7s18;s19;s5s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s16;s17;s17;s17;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000272097 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H25N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.1820999999998 0 1 AuxInfo=1/0/N:16,17,14,12,13,9,8,20,21,11,10,19,18,15,7,5,4,3,6,1,2/E:(1,2)(4,5)(20,21)/CRV:8.3,9.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46O1O1NNN2NNCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s8;s4s8;s3s9;s3;s3;s10;s4s5;s12;s13;s6s15;s7s18;s19;s5s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s16;s17;s17;s17;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30761.inp" -scrdir="/scratch/" chk=000272097-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272097 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000171 0.000043 0.097138 0.025503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281698e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1757.8823131927 260 604 260 80 80 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 46 46 46 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 0 270.1820999999998 AuxInfo=1/0/N:16,17,14,12,13,9,8,20,21,11,10,19,18,15,7,5,4,3,6,1,2/E:(1,2)(4,5)(20,21)/CRV:8.3,9.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46O1O1NNN2NNCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s8;s4s8;s3s9;s3;s3;s10;s4s5;s12;s13;s6s15;s7s18;s19;s5s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s16;s17;s17;s17;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269427 0.000000 6.608278 4.542030 0.000000 4.248299 2.606573 4.455301 0.000000 4.871754 4.233431 6.568953 2.330118 0.000000 1.316890 1.315547 5.675284 2.931887 3.786743 0.000000 2.585373 4.228292 8.363426 4.945811 4.254245 2.913128 0.000000 6.344013 4.277770 3.106193 2.456219 4.229647 5.069919 7.335338 0.000000 6.392311 4.469890 2.522566 3.068371 4.655902 5.213077 7.409061 1.544126 0.000000 5.729567 3.960192 4.412676 1.482586 2.806460 4.412759 6.286621 1.546166 2.592369 0.000000 7.169655 5.156562 1.488864 4.343574 6.151252 6.107156 8.537498 2.564193 1.546444 3.947299 0.000000 5.916744 4.163402 1.491590 4.726191 6.718563 5.197278 7.793454 4.067970 3.213129 5.085355 2.471922 0.000000 7.808025 5.723613 1.488431 5.760715 7.939431 6.942218 9.721500 4.166625 3.794594 5.587761 2.481267 2.476105 0.000000 6.441007 4.748633 5.475079 2.488556 3.344858 5.166212 6.884935 2.569624 3.956415 1.547182 5.132814 6.307339 6.431766 0.000000 3.729698 2.857470 5.626069 1.363502 1.376544 2.526954 3.786392 3.722682 4.121269 2.513303 5.475838 5.657135 6.995600 3.278786 0.000000 5.185923 3.583641 2.534903 4.941048 7.018024 4.693461 7.407192 4.812730 4.325337 5.606392 3.812649 1.540318 3.180278 6.654577 5.776188 0.000000 8.471993 6.258621 2.527865 5.966534 8.155947 7.508947 10.319454 4.107508 4.242741 5.538823 3.172943 3.817761 1.540817 6.039379 7.301006 4.325702 0.000000 2.387946 2.381136 6.168477 2.476011 2.484760 1.430281 2.476344 4.875113 5.092868 3.865325 6.274044 5.877139 7.533534 4.580852 1.468908 5.691607 8.002079 0.000000 2.839254 3.702745 7.548124 3.772724 2.884230 2.502095 1.370554 6.169146 6.325004 5.023191 7.570863 7.167491 8.940985 5.626313 2.510491 6.977676 9.443426 1.454054 0.000000 4.260704 4.842958 8.247769 4.173014 2.448529 3.778840 2.422034 6.436091 6.639080 5.116030 8.034260 8.016278 9.671566 5.602975 2.810697 8.032665 10.087112 2.461836 1.425529 0.000000 5.032913 4.992657 7.772038 3.568150 1.357831 4.215848 3.692734 5.572316 5.879831 4.163966 7.368753 7.766987 9.178548 4.591451 2.344305 7.989823 9.468315 2.785871 2.441200 1.401973 0.000000 7.418563 5.345241 3.656139 3.400671 4.894778 6.133173 8.318240 1.107956 2.182909 2.162681 2.910560 4.834676 4.435417 2.699122 4.607456 5.676633 4.075630 5.860227 7.102097 7.234428 6.236259 0.000000 6.087313 3.873414 2.651625 2.659588 4.787243 4.875744 7.418284 1.109238 2.165678 2.187300 2.667990 3.680866 3.567211 2.882460 4.021637 4.166930 3.409578 4.964796 6.360248 6.828025 6.117356 1.779218 0.000000 5.456969 3.708508 2.738441 2.659226 4.203558 4.338642 6.477970 2.181250 1.107753 2.734327 2.180798 2.901611 4.191526 4.236641 3.510911 3.867663 4.878150 4.271316 5.474347 5.902909 5.320355 3.087220 2.617387 0.000000 7.105297 5.346166 3.461089 3.645084 4.733179 5.920989 7.812667 2.188555 1.109223 2.946559 2.178149 4.092812 4.621773 4.281968 4.501270 5.321399 5.027293 5.583772 6.666917 6.771373 5.884327 2.458598 3.080120 1.775394 0.000000 6.170976 4.646584 5.022079 2.090688 2.453325 4.880905 6.349243 2.193578 2.781068 1.105604 4.282000 5.614326 6.257960 2.164313 2.645470 6.302113 6.299974 4.081261 5.022469 4.853464 3.732082 2.591130 3.103723 2.896121 2.716666 0.000000 8.085881 5.981014 2.116295 4.933430 6.712951 6.972470 9.423977 2.738394 2.169077 4.246514 1.106562 3.386411 2.518359 5.200071 6.146244 4.637234 2.733101 7.078823 8.391615 8.771342 7.986987 2.651585 2.847050 3.084164 2.554634 4.587658 0.000000 7.621599 5.787525 2.162746 5.093599 6.696677 6.641404 8.916962 3.519511 2.192264 4.774445 1.119024 2.623784 2.982122 6.068413 6.080215 4.142077 3.935756 6.797769 8.003979 8.445175 7.822343 3.838381 3.748778 2.581576 2.433105 4.922551 1.782333 0.000000 6.787143 5.195697 2.160194 5.776814 7.673819 6.166900 8.649907 4.966329 3.931862 6.066319 2.919198 1.120663 2.662261 7.323829 6.663896 2.192990 4.178460 6.853598 8.081428 8.918841 8.685475 5.623966 4.653699 3.694588 4.643526 6.505813 3.732279 2.678317 0.000000 5.384842 3.789911 2.110065 4.176933 5.942613 4.627206 7.018233 3.842147 2.788241 4.638384 2.518523 1.105652 3.394477 6.008377 4.945116 2.159857 4.625735 5.154301 6.363215 7.148890 6.914959 4.715642 3.704301 2.170513 3.555558 5.010983 3.597369 2.537358 1.781100 0.000000 8.641753 6.626292 2.164202 6.558018 8.625169 7.790102 10.485414 4.817832 4.192893 6.295737 2.682999 2.921598 1.120740 7.221741 7.758705 3.874937 2.190308 8.328828 9.697575 10.376461 9.848724 4.973583 4.410123 4.647242 4.823154 6.831993 2.592185 2.797803 2.692336 3.770059 0.000000 7.657838 5.687243 2.105969 6.197501 8.442880 6.940617 9.774219 4.938347 4.607256 6.243755 3.398578 2.530477 1.105051 7.058196 7.375256 2.727346 2.160630 7.721630 9.124200 9.989412 9.633682 5.331032 4.197555 4.806195 5.515907 6.989635 3.596071 3.818974 2.632554 3.606085 1.781552 0.000000 6.330796 4.526419 5.320879 2.780399 4.078347 5.113121 7.093597 2.822380 4.309775 2.199772 5.258059 6.189166 6.129038 1.105555 3.706763 6.337432 5.610373 4.794318 5.944213 6.131498 5.295199 2.998465 2.694058 4.582836 4.854628 3.093720 5.295977 6.288631 7.239694 6.054953 7.024286 6.643130 0.000000 6.319078 4.954875 6.398316 2.732330 2.835565 5.105412 6.397976 3.522754 4.768871 2.189073 6.062382 7.089125 7.433326 1.103095 3.053949 7.347616 7.102935 4.306965 5.129956 4.936590 3.904435 3.731873 3.866212 4.879134 5.011431 2.492310 6.214426 6.940192 8.128672 6.687037 8.236806 8.011575 1.797313 0.000000 7.520092 5.772560 5.832444 3.444656 4.103740 6.232468 7.902460 2.832811 4.213793 2.188869 5.303066 6.834443 6.659732 1.105553 4.243460 7.339985 6.107181 5.611452 6.609079 6.453114 5.314338 2.509900 3.290465 4.725366 4.352075 2.506533 5.157819 6.219112 7.779736 6.582829 7.354888 7.399817 1.791644 1.790291 0.000000 3.782245 1.782199 3.889457 1.033143 3.249179 2.508600 5.022094 2.618125 3.127920 2.194707 4.112383 4.046154 5.152668 3.101204 2.035500 4.040778 5.442208 2.604188 4.042740 4.740092 4.374768 3.659230 2.417337 2.631157 3.949196 2.984935 4.778492 4.899850 5.142017 3.629838 6.028944 5.446063 3.049019 3.484602 4.065100 0.000000 4.337592 2.575756 2.824782 4.128673 6.233738 3.769018 6.589168 4.372408 4.170174 4.940495 4.010181 2.187194 3.664951 5.883633 4.935024 1.102846 4.523079 4.808050 6.133619 7.216692 7.197984 5.315710 3.665189 3.647351 5.221254 5.717181 4.821933 4.544957 3.110697 2.485331 4.534286 3.339318 5.512939 6.499007 6.665515 3.154989 0.000000 5.987936 4.355700 2.820660 5.713653 7.896877 5.540886 8.320665 5.346103 5.004030 6.265633 4.266076 2.205933 2.924154 7.164003 6.645232 1.105291 3.959616 6.593813 7.911023 8.985360 8.918432 6.089232 4.553956 4.729211 6.026665 7.048995 4.898715 4.650328 2.595589 3.097888 3.651060 2.140476 6.714070 7.923149 7.791826 4.778431 1.791114 0.000000 5.015356 3.864733 3.481160 5.536630 7.426282 4.771629 7.263013 5.696376 5.065005 6.361158 4.619498 2.184369 4.125761 7.482546 6.171129 1.106325 5.371734 5.860881 7.010995 8.143119 8.262019 6.614965 5.143052 4.438733 5.979788 6.971183 5.528335 4.751589 2.491134 2.511264 4.660879 3.601881 7.217869 8.088150 8.224622 4.655731 1.788022 1.783920 0.000000 7.892136 5.668828 2.781758 5.486391 7.732384 6.938657 9.778584 3.898386 4.354951 5.158714 3.602954 3.995976 2.181871 5.484300 6.819488 4.187143 1.104148 7.473056 8.925171 9.611055 9.036932 3.966461 2.993129 4.892674 5.255105 6.053019 3.319929 4.528032 4.583841 4.757906 3.107191 2.501072 4.896723 6.509338 5.654070 4.900612 4.140331 3.806261 5.278282 0.000000 8.851843 6.604920 2.834651 5.860827 7.900352 7.782906 10.483790 3.695309 3.892949 5.175484 2.932063 4.282222 2.207531 5.631732 7.207990 5.037937 1.105383 8.085174 9.498177 9.994020 9.239264 3.402260 3.233941 4.728921 4.500521 5.828045 2.163277 3.720464 4.659079 4.905838 2.577652 3.099229 5.338384 6.727586 5.523737 5.518404 5.166658 4.849955 6.084939 1.786681 0.000000 9.403967 7.220927 3.477578 7.052223 9.251936 8.496987 11.341853 5.189822 5.309735 6.616504 4.141804 4.623352 2.188327 7.031129 8.387080 5.026145 1.106279 9.054390 10.500986 11.173736 10.566038 5.073310 4.487422 5.950011 6.043658 7.379034 3.621133 4.766731 4.805117 5.527758 2.509316 2.498206 6.543785 8.099916 7.041504 6.499754 5.327023 4.463324 6.015845 1.796031 1.784626 0.000000 4.949547 5.827461 9.304281 5.264828 3.422871 4.680753 2.668980 7.501952 7.667599 6.164580 9.068407 9.018597 10.738282 6.592335 3.903505 9.017501 11.176945 3.463300 2.188077 1.093929 2.173579 8.274352 7.918034 6.918583 7.738056 5.832577 9.814638 9.430381 9.888086 8.121474 11.425109 11.045095 7.140671 5.851453 7.399893 5.827122 8.216334 9.984098 9.058474 10.703983 11.078137 12.264243 0.000000 6.114141 6.056286 8.548869 4.406488 2.076977 5.311813 4.584084 6.151186 6.472263 4.720524 8.001747 8.627085 9.943188 5.010978 3.313805 8.956851 10.172456 3.882144 3.437361 2.166789 1.096662 6.673520 6.809538 6.021289 6.315242 4.106310 8.541648 8.421854 9.516335 7.757385 10.565207 10.473639 5.832047 4.241890 5.558039 5.299871 8.194847 9.884450 9.255842 9.778703 9.846367 11.269670 2.503666 0.000000 3.530186 5.245517 9.330161 5.821298 4.822031 3.930557 1.017597 8.213330 8.271673 7.096031 9.443810 8.745729 10.705902 7.645058 4.583071 8.388269 11.309070 3.392135 2.072881 2.612143 4.004436 9.166190 8.355911 7.343283 8.597473 7.061847 10.328880 9.784749 9.573330 7.933187 11.448441 10.773003 7.912277 7.066403 8.629094 5.979624 7.592169 9.313230 8.202655 10.775983 11.445412 12.339438 2.419538 4.722449 0.000000 1.792578 3.802515 8.075775 5.066199 4.836067 2.532496 1.028795 7.393665 7.433136 6.498518 8.419146 7.401418 9.372229 7.138449 4.097970 6.845160 10.024346 2.646199 2.059707 3.340759 4.498617 8.427713 7.339297 6.467866 7.956064 6.701992 9.339670 8.802401 8.237407 6.708004 10.158541 9.315606 7.214057 6.766031 8.197768 4.929666 6.036955 7.713399 6.622442 9.464116 10.293909 11.004992 3.691254 5.465231 1.795854 0.000000 C14H25N5O2 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 0 270.1820999999998 AuxInfo=1/0/N:16,17,14,12,13,9,8,20,21,11,10,19,18,15,7,5,4,3,6,1,2/E:(1,2)(4,5)(20,21)/CRV:8.3,9.3,12.3,13.3,14.3,16.2,20.1,21.1/rA:46O1O1NNN2NNCCCCCCCC3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;;s8;s4s8;s3s9;s3;s3;s10;s4s5;s12;s13;s6s15;s7s18;s19;s5s20;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s16;s17;s17;s17;s20;s21;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4746062 0.1653380 0.1351971 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= 15576 NPrTT= 78331 LenC2= 13560 LenP2D= 41963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.62D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -970.805436209954 -970.932175485633 -0.126739275679 -970.946354204660 -0.014178719027 -969.344805489689 1.601548714971 -971.291299215125 -1.946493725437 -971.260827680326 0.030471534799 -971.327611580583 -0.066783900256 -971.366418083643 -0.038806503061 -971.368415605429 -0.001997521786 -971.369397840500 -0.000982235070 -971.369456726459 -0.000058885959 -971.369460058123 -0.000003331664 -971.369485660290 -0.000025602167 -971.369485056938 0.000000603352 -971.369485787848 -0.000000730911 -971.369485906843 -0.000000118994 -971.369486071059 -0.000000164216 -971.369486078059 -0.000000007000 -971.369486078550 -0.000000000491 -971.369486078619 -0.000000000069 -971.369486078628 -0.000000000008 -971.369486079 21 9.666573039267e+02 -5.779976341389e+03 2.084067238191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542514. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.96D+02 1.58D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 5.25D+02 7.20D+00. 138 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.82D+00 1.50D-01. 138 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.32D-03 2.86D-03. 73 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.45D-07 3.36D-05. 8 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.08D-11 6.85D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.77D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.887 -18.226 231.449 24.025 9.227 138.910 493.042 -72.943 509.716 65.548 44.490 234.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4644S 2018-03-15T02:15:30.000+01:00 -18.78529 -18.78452 -14.19942 -14.03130 -14.02414 -13.99363 -13.97571 -9.99860 -9.99294 -9.97294 -9.94910 -9.93423 -9.91383 -9.91008 -9.90950 -9.90601 -9.88676 -9.88610 -9.87974 -9.87638 -9.86471 -1.08747 -0.93184 -0.90247 -0.86975 -0.83508 -0.82331 -0.76715 -0.72427 -0.70239 -0.67923 -0.67434 -0.64206 -0.63771 -0.59893 -0.58368 -0.57758 -0.54797 -0.54173 -0.52913 -0.51713 -0.49370 -0.48875 -0.48126 -0.45753 -0.45652 -0.44540 -0.43325 -0.41945 -0.41513 -0.40830 -0.39942 -0.39079 -0.38723 -0.38105 -0.37543 -0.36410 -0.36000 -0.35609 -0.34984 -0.33607 -0.32767 -0.32700 -0.31800 -0.31060 -0.30143 -0.29787 -0.29559 -0.28838 -0.28303 -0.27706 -0.27210 -0.26955 -0.25460 -0.25325 -0.23164 -0.22181 -0.21300 -0.19333 -0.15110 -0.12109 -0.04214 -0.03389 0.05228 0.06129 0.08287 0.08500 0.08882 0.09192 0.09571 0.09785 0.10355 0.11399 0.12031 0.12370 0.12609 0.13169 0.13479 0.14095 0.14446 0.14601 0.14825 0.15228 0.15769 0.16167 0.16952 0.17663 0.17840 0.17938 0.18136 0.18657 0.18928 0.19538 0.19888 0.20121 0.20639 0.20855 0.21339 0.21942 0.22564 0.23527 0.23732 0.24089 0.24996 0.25259 0.25452 0.26447 0.27087 0.27546 0.28018 0.28264 0.29533 0.30052 0.30763 0.31295 0.31746 0.32310 0.32819 0.34098 0.34420 0.34654 0.35019 0.35385 0.35654 0.36038 0.37038 0.37772 0.38497 0.38934 0.39928 0.40447 0.40985 0.41634 0.42159 0.42864 0.43240 0.44002 0.44573 0.45803 0.46234 0.47354 0.47840 0.48848 0.49296 0.50040 0.51268 0.52215 0.52739 0.54560 0.55330 0.56775 0.57935 0.58651 0.60354 0.61327 0.62035 0.65519 0.66562 0.67613 0.69545 0.71880 0.72788 0.73376 0.74395 0.77327 0.79839 0.81508 0.82403 0.83936 0.84762 0.86774 0.88064 0.89503 0.90728 0.92065 0.92886 0.93836 0.94327 0.95135 0.96944 0.98488 1.00115 1.00704 1.01916 1.03895 1.04363 1.05386 1.06080 1.07510 1.08681 1.08956 1.09249 1.10362 1.10725 1.12190 1.12763 1.14152 1.15145 1.16422 1.17856 1.18361 1.20514 1.24027 1.26119 1.26591 1.28359 1.30195 1.33427 1.35966 1.38016 1.39359 1.41041 1.42679 1.44472 1.50505 1.53781 1.59065 1.61748 1.77622 22.28458 22.49604 22.51738 22.52654 22.57199 22.58344 22.59985 22.64214 22.65087 22.65369 22.66057 22.67788 22.69755 22.70184 31.36518 31.47637 31.51694 31.55363 31.58179 41.47117 41.57090 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 O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.282075 -0.279975 -0.112325 -0.391311 -0.079371 0.034334 -0.656436 -0.426404 -0.391249 0.002803 -0.371878 -0.320894 -0.315516 -0.717595 0.136441 -0.685890 -0.675592 0.101236 0.397784 -0.346180 -0.328017 0.193468 0.229816 0.209309 0.199743 0.238081 0.192047 0.198606 0.180820 0.206958 0.183360 0.204961 0.209706 0.247669 0.211362 0.358298 0.260766 0.198962 0.204316 0.225075 0.204768 0.206304 0.224338 0.238179 0.311989 0.369211 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 O O N N N N N C C C C C C C C C C C C C C -0.282075 -0.279975 -0.112325 -0.033013 -0.079371 0.034334 0.024764 -0.003121 0.017804 0.240884 0.018775 0.066884 0.072805 -0.048858 0.136441 -0.021847 -0.039445 0.101236 0.397784 -0.121842 -0.089837 0.00000 -7.79540644e-01 -6.42128605e-01 -7.17719601e-01 2.66886566e+02 -1.82257006e+01 2.31449182e+02 2.40247188e+01 9.22742823e+00 1.38909989e+02 -10.2760 -4.9845 0.0005 0.0005 0.0008 1.6109 13.4777 20.0125 33.9281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5186 19.7268 33.9161 43.8141 65.0667 76.0528 83.0684 93.6326 103.6586 115.1460 147.3671 152.7947 192.1383 192.5975 203.1115 228.6808 238.4464 250.8562 281.6123 289.8930 308.8943 323.2485 348.9902 375.9751 390.4476 408.9112 418.5126 435.2387 459.6710 468.1441 487.4670 519.1403 520.5060 530.6634 553.5897 636.0075 669.9825 685.4101 694.6177 740.0169 757.4249 763.7160 771.1351 787.2803 793.1640 798.0884 803.5169 833.9637 841.0246 877.2016 913.5578 926.3018 946.5398 952.8327 989.5564 1006.7398 1013.5580 1036.6961 1049.3195 1072.9813 1082.4121 1085.4004 1086.8649 1100.4185 1118.3367 1121.7870 1131.5639 1139.1251 1176.6449 1196.3282 1203.8109 1215.3243 1225.1111 1251.6239 1268.7837 1280.8073 1283.4203 1290.4702 1294.8809 1316.6083 1344.8685 1349.5596 1353.3135 1358.4226 1360.9228 1373.3362 1380.0734 1382.5842 1383.9566 1395.9584 1407.5384 1454.5652 1460.1223 1464.4790 1465.6473 1470.2806 1473.7064 1477.6625 1479.9775 1480.8271 1487.5534 1489.4327 1490.9129 1525.0662 1562.3559 1564.1834 1595.6849 2843.2503 2850.2001 2867.5015 2970.5981 2976.1598 2980.4205 2981.9600 2985.2144 3011.2454 3020.2879 3026.4437 3030.7875 3033.7935 3046.1482 3072.1498 3073.9007 3079.7388 3088.0172 3095.6870 3100.7580 3125.0693 3161.7910 3342.1334 3374.6853 3636.6809 4.0666 4.4535 5.4918 3.3274 4.0568 3.6951 1.9300 6.3764 2.6168 4.4940 2.2270 3.0618 1.3008 4.5775 1.3087 1.3658 1.9349 4.3345 2.0206 2.0468 2.8861 2.7558 5.6687 3.8513 4.4798 3.6472 3.7228 2.6051 2.5538 3.2757 3.0632 6.4081 1.2285 3.0253 4.2020 3.8564 11.1969 5.4274 2.3204 1.9349 1.2597 4.0917 2.1264 1.6012 1.1715 1.1886 1.3073 4.0935 2.1074 2.4324 1.9349 1.6758 1.8845 1.4123 1.7467 4.1638 2.3321 2.1962 2.0829 1.9041 2.4626 1.8582 2.5702 2.3545 2.0109 1.9842 1.6797 1.8534 2.2981 2.3600 2.8708 2.9323 2.8377 1.4574 2.0884 1.1855 1.4831 1.2732 1.1924 1.5132 1.3388 1.6809 1.4759 1.3383 1.3462 1.3645 1.2512 2.3809 1.2499 1.2213 2.7179 1.0857 1.0617 1.0699 1.0550 1.0910 1.0818 1.0699 1.0508 1.0582 1.1440 1.2454 2.0811 2.2985 2.3402 3.0534 3.2501 1.0722 1.0717 1.0709 1.0599 1.0597 1.0356 1.0362 1.0367 1.0940 1.0875 1.0874 1.0907 1.0876 1.1010 1.0984 1.0977 1.0995 1.1002 1.1002 1.0997 1.0890 1.0963 1.0786 1.0568 1.0940 0.0004 0.0010 0.0037 0.0038 0.0101 0.0126 0.0078 0.0329 0.0166 0.0351 0.0285 0.0421 0.0283 0.1000 0.0318 0.0421 0.0648 0.1607 0.0944 0.1013 0.1623 0.1697 0.4068 0.3208 0.4024 0.3593 0.3842 0.2908 0.3179 0.4230 0.4289 1.0175 0.1961 0.5019 0.7587 0.9191 2.9613 1.5022 0.6596 0.6243 0.4258 1.4061 0.7450 0.5847 0.4342 0.4461 0.4973 1.6774 0.8782 1.1028 0.9515 0.8472 0.9948 0.7554 1.0077 2.4864 1.4115 1.3907 1.3513 1.2916 1.6999 1.2898 1.7888 1.6798 1.4818 1.4712 1.2672 1.4170 1.8746 1.9900 2.4511 2.5517 2.5094 1.3452 1.9808 1.1458 1.4393 1.2493 1.1780 1.5455 1.4267 1.8037 1.5926 1.4550 1.4690 1.5163 1.4041 2.6815 1.4105 1.4022 3.1725 1.3534 1.3336 1.3519 1.3352 1.3896 1.3843 1.3764 1.3560 1.3671 1.4915 1.6279 2.7255 3.1498 3.3656 4.4016 4.8758 5.1070 5.1295 5.1881 5.5105 5.5304 5.4201 5.4287 5.4432 5.8448 5.8447 5.8682 5.9029 5.8977 6.0194 6.1078 6.1109 6.1445 6.1816 6.2120 6.2294 6.2662 6.4570 7.0983 7.0910 8.5244 0.1078 1.0043 0.3592 0.6866 1.1992 0.9108 0.3182 3.8537 0.2918 0.8538 1.0006 0.5992 1.3874 0.6677 0.1495 0.2810 1.1651 2.2148 1.7163 1.2601 3.2200 3.8319 3.2955 7.6326 11.8511 3.2305 3.9583 1.6553 4.3440 2.3833 3.1940 5.0547 136.0029 1.3659 2.2989 6.8979 1.0809 6.3562 7.4674 98.0789 20.4449 10.1398 55.3838 133.2437 7.6002 4.0218 1.8924 1.7103 1.5290 4.0645 0.6725 1.3383 7.4066 0.1206 13.5120 32.5883 6.1963 18.6347 13.7027 16.6797 8.5909 3.4372 23.9718 18.0101 4.1987 9.8348 24.8906 45.2670 18.9697 106.3071 57.1066 172.1903 68.9583 22.8457 0.6831 5.6228 10.3289 7.0214 31.8841 30.3103 66.7454 72.4806 5.4322 7.8661 1.7963 4.6897 19.1795 80.5847 14.7756 20.9371 24.1971 1.4468 3.1383 2.1218 7.3888 23.4783 4.0904 4.6381 15.3015 5.0820 47.8812 30.6888 42.2509 82.7647 178.6035 284.4638 647.5808 33.2243 94.5989 240.2940 5.1342 43.9578 24.3057 51.0382 28.5231 8.1446 1.9960 12.6814 21.5043 14.2479 78.0858 30.1630 94.6517 48.9792 44.6719 26.0339 31.2015 21.4342 20.9598 50.2904 100.1084 72.8725 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.02 -0.12 -0.04 0.05 -0.11 0.05 -0.01 0.03 -0.02 0.03 0.00 -0.02 -0.02 0.06 -0.04 0.02 -0.09 -0.06 -0.04 -0.04 -0.01 0.05 -0.01 -0.03 0.08 0.00 0.00 0.04 0.01 -0.02 0.05 -0.02 0.04 0.04 0.14 0.08 -0.06 -0.04 0.02 0.05 0.03 -0.03 0.00 0.01 0.10 -0.02 0.23 0.15 -0.14 -0.14 -0.04 0.00 -0.03 -0.05 -0.03 -0.01 -0.04 -0.06 0.05 -0.03 -0.05 0.08 0.00 0.05 -0.03 0.00 0.04 0.00 -0.02 0.11 0.05 -0.07 0.11 -0.02 0.00 0.02 0.02 -0.03 0.01 -0.10 -0.06 0.10 -0.02 0.01 0.08 0.14 0.01 0.09 0.16 0.03 0.00 -0.09 0.12 -0.09 0.03 0.02 0.07 0.02 0.03 0.03 0.04 0.04 0.06 0.04 -0.03 0.04 -0.04 0.11 -0.05 0.23 0.13 -0.09 0.22 0.10 0.02 0.31 0.20 -0.21 -0.09 0.13 -0.11 -0.22 0.17 -0.17 -0.19 -0.04 -0.08 0.07 -0.02 -0.07 0.12 -0.06 -0.06 -0.02 -0.06 -0.02 -0.08 -0.02 -0.01 0.07 -0.04 -0.03 0.18 -0.03 -0.01 -0.02 -0.01 -0.01 0.10 0.03 0.02 -0.05 -0.02 -0.01 0.09 0.04 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