Gaussian 09 GINC-KIMIK2022 CBGUSER 000235981 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:15,14,19,13,11,18,7,6,17,8,12,5,4,10,9,16,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NC3C3CCC3C3C3CC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s9;s6;s5s10;s7;s11;s13;s2s3s10;s1;s17;s18;s6;s6;s7;s7;s8;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s3;s3;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4606.inp" -scrdir="/scratch/" chk=000235981.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 000235981 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 9 17 16 16 38 39 6 8 9 7 8 12 11 20 21 13 22 23 24 10 12 16 14 25 26 27 15 28 29 30 31 32 33 34 35 18 36 37 19 40 41 42 1.3726 1.4665 1.2216 1.3938 1.0077 1.0042 1.502 1.388 1.4284 1.5034 1.4124 1.3907 1.5378 1.1129 1.1079 1.5378 1.1092 1.1089 1.0911 1.3984 1.411 1.491 1.526 1.1089 1.1071 1.0908 1.5258 1.1077 1.108 1.096 1.0963 1.0957 1.0961 1.0961 1.0962 1.4964 1.1055 1.109 1.33 1.0943 1.0808 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 16 38 6 6 8 7 7 8 4 4 4 11 11 20 5 5 5 13 13 22 4 4 5 1 1 4 9 9 12 6 6 6 14 14 25 5 5 10 7 7 7 15 15 28 11 11 11 30 30 31 13 13 13 33 33 34 2 2 3 1 1 1 18 18 36 17 17 19 18 18 41 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 17 38 39 39 8 9 9 8 12 12 11 20 21 20 21 21 13 22 23 22 23 23 5 24 24 4 10 10 12 16 16 14 25 26 25 26 26 10 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 10 10 18 36 37 36 37 37 19 40 40 41 42 42 119.5217 120.2099 122.7997 116.978 121.1162 120.1362 118.7475 119.9337 120.7458 119.3191 111.0751 109.8639 110.3683 109.5052 110.249 105.6352 111.0295 110.3234 110.6491 109.907 109.8533 104.9087 121.2112 119.5832 119.2044 112.5421 126.7089 120.6129 119.1263 124.1296 116.7426 111.6082 109.2646 109.8693 109.9422 110.003 105.9959 120.9583 120.1062 118.9346 111.6826 109.6329 109.6604 109.9619 109.9565 105.7756 111.1087 111.5846 111.7739 107.3096 107.4287 107.401 111.7398 111.7264 111.139 107.3392 107.3348 107.3176 119.5473 125.6592 114.7922 103.4495 107.0234 110.1395 112.7069 113.1007 110.0477 122.8819 114.1856 122.9324 123.0629 123.9576 112.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 38 38 39 39 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 12 12 12 7 7 12 12 7 7 8 8 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 4 4 9 9 16 16 9 9 12 12 6 6 6 25 25 25 26 26 26 7 7 7 28 28 28 29 29 29 1 1 36 36 37 37 17 17 40 40 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 9 9 17 17 17 16 16 16 16 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 4 10 18 36 37 2 10 2 10 11 20 21 11 20 21 5 24 5 24 1 10 1 10 13 22 23 13 22 23 4 24 4 24 10 27 10 27 14 25 26 14 25 26 14 25 26 15 28 29 15 28 29 15 28 29 12 16 12 16 5 27 5 27 2 3 2 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 40 19 40 19 40 41 42 41 42 150.2957 -33.9597 -154.1654 86.605 -33.0083 1.8286 -177.7675 -179.4917 0.9123 -83.965 154.7234 38.6318 95.8968 -25.4148 -141.5064 -179.7526 -0.1529 0.3838 179.9834 -2.7587 -178.7952 177.1064 1.0698 85.5128 -36.5873 -152.2309 -94.0404 143.8596 28.216 179.2887 -0.3125 -1.1518 179.247 -179.9663 -0.3154 0.4779 -179.8713 178.3076 -59.8862 56.0072 -60.1707 61.6355 177.5289 55.6418 177.4481 -66.6586 -179.7691 58.0969 -57.6228 -57.427 -179.561 64.7192 57.5134 -64.6206 179.6597 -177.1552 3.2929 -1.7226 178.7255 0.9443 -178.7105 -179.471 0.8741 73.228 -107.2044 -106.3336 73.2339 179.575 59.8582 -60.4297 58.1608 -61.556 178.1562 -58.2014 -177.9182 61.7939 -60.1115 60.172 -179.9853 61.8332 -177.8832 -58.0405 177.9125 -61.804 58.0387 178.8234 -1.3172 -65.9386 113.9208 59.6873 -120.4533 179.8473 -0.3124 0.0001 179.8405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 220 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11371 LenP2D= 35682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.04D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00204 0.00266 0.00266 0.00315 0.00419 0.00424 0.00636 0.01069 0.01514 0.01544 0.01698 0.01764 0.01790 0.01799 0.01887 0.02030 0.02035 0.02120 0.02165 0.02479 0.03141 0.03311 0.03516 0.03576 0.03867 0.04041 0.04290 0.04796 0.04817 0.04846 0.05440 0.05503 0.05511 0.05551 0.05559 0.05589 0.06742 0.07378 0.08222 0.08308 0.09351 0.09372 0.11239 0.12155 0.12188 0.12876 0.12965 0.13913 0.14884 0.15648 0.15921 0.15992 0.15999 0.16000 0.16001 0.16002 0.16004 0.16006 0.16024 0.16040 0.16201 0.21306 0.21710 0.21834 0.21976 0.22468 0.22672 0.23417 0.23629 0.24353 0.24570 0.24894 0.25013 0.25610 0.26262 0.26704 0.28623 0.28786 0.29693 0.29813 0.31620 0.32039 0.32169 0.32396 0.32672 0.32705 0.32749 0.32799 0.32818 0.32843 0.32865 0.32912 0.33243 0.33337 0.34069 0.34098 0.34108 0.34117 0.34128 0.34158 0.34269 0.34654 0.34734 0.34806 0.35817 0.35909 0.40026 0.41536 0.43164 0.44417 0.45313 0.46161 0.46547 0.46987 0.48800 0.53300 0.60140 0.79781 0.87030 RFO step: Lambda=-2.35469834D-08. 1 2 0.00104350 0.00000053 0.00000031 0.00000002 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 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 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 2.64736 2.80686 2.40146 2.62809 1.92685 1.92407 2.87102 2.66163 2.70559 2.87387 2.68202 2.66125 2.93919 2.08824 2.09347 2.93836 2.09451 2.09384 2.07531 2.69677 2.69467 2.84815 2.91646 2.09113 2.09400 2.07335 2.91644 2.09404 2.09384 2.08937 2.09030 2.09134 2.09107 2.09093 2.08880 2.84463 2.10017 2.08368 2.56200 2.07728 2.07027 2.07303 2.13316 2.06418 2.12910 2.08939 2.10840 2.09999 2.07456 2.11379 2.11937 2.05002 1.97101 1.91917 1.90750 1.88805 1.89752 1.87820 1.97230 1.92046 1.92083 1.89110 1.89519 1.86027 2.13885 2.06391 2.08043 1.97602 2.21075 2.09640 2.06880 2.16552 2.04234 1.95677 1.89670 1.90727 1.91608 1.91957 1.86503 2.13675 2.07565 2.06848 1.96332 1.90282 1.90395 1.91882 1.91732 1.85434 1.94407 1.93425 1.93973 1.88304 1.88110 1.87903 1.93916 1.93829 1.94329 1.87768 1.88144 1.88121 2.10869 2.16480 2.00894 1.86758 1.89314 1.90912 1.93405 1.96440 1.89423 2.15612 2.02514 2.10173 2.12265 2.12031 2.04023 -2.73407 0.41326 2.64321 0.55588 -1.50731 0.06381 -3.03746 -3.04285 0.13906 -1.68845 2.48407 0.42602 1.42928 -0.68139 -2.73944 3.10836 -0.03434 -0.00970 3.13078 0.00056 3.13683 3.11874 -0.02818 1.44619 -0.67017 -2.71510 -1.69134 2.47548 0.43055 -3.11135 0.03137 0.02634 -3.11413 3.13219 -0.08347 -0.00548 3.06204 -3.12454 -1.00341 1.02579 -0.99628 1.12485 -3.12914 1.03852 -3.12353 -1.09434 -3.13261 1.01744 -1.00057 -0.99971 -3.13286 1.13232 1.01429 -1.11885 -3.13686 -3.10009 0.16789 0.04760 -2.96761 -0.03094 -3.09875 2.99319 -0.07462 0.73039 -2.45299 -2.28658 0.81323 -3.13951 1.04706 -1.04164 1.03370 -1.06292 3.13157 -1.01367 -3.11029 1.08420 -1.04408 1.04521 -3.14146 1.07999 -3.11390 -1.01739 3.11466 -1.07924 1.01727 2.22306 -0.93915 -1.99931 1.12167 0.12540 -3.03681 3.10025 -0.04006 -0.01986 3.12301 0.00002 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 0.00022 -0.00004 0.00001 0.00001 0.00001 -0.00003 0.00007 -0.00001 0.00000 -0.00002 0.00005 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00019 0.00006 0.00003 -0.00008 -0.00001 0.00007 -0.00005 0.00006 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0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00017 0.00016 -0.00029 -0.00029 -0.00029 0.00002 0.00001 -0.00001 -0.00001 -0.00024 -0.00026 -0.00023 -0.00014 -0.00016 -0.00012 0.00009 0.00005 -0.00002 -0.00005 -0.00003 -0.00001 0.00008 0.00009 0.00030 0.00028 0.00029 0.00031 0.00030 0.00031 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00007 0.00009 0.00007 0.00008 0.00010 0.00005 0.00005 0.00007 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00009 -0.00007 -0.00011 -0.00008 0.00006 0.00007 0.00004 0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00007 0.00020 0.00004 0.00018 0.00010 0.00023 0.00022 -0.00012 0.00008 -0.00026 0.00007 0.00027 -0.00004 0.00002 0.00001 0.00001 -0.00003 0.00005 0.00002 0.00001 -0.00001 0.00004 0.00000 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00022 0.00006 0.00004 -0.00008 0.00000 0.00006 -0.00005 0.00005 -0.00005 0.00001 0.00022 -0.00001 -0.00004 -0.00002 -0.00006 -0.00011 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00009 -0.00013 0.00004 0.00000 -0.00011 0.00008 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00005 0.00005 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00010 -0.00015 0.00003 0.00002 0.00016 0.00003 -0.00005 0.00002 0.00004 0.00007 -0.00011 0.00076 0.00099 -0.00074 -0.00074 -0.00079 0.00021 0.00008 -0.00027 -0.00040 -0.00057 -0.00068 -0.00052 -0.00041 -0.00052 -0.00036 0.00009 0.00016 -0.00007 0.00000 0.00007 -0.00015 0.00022 0.00000 0.00111 0.00110 0.00111 0.00112 0.00111 0.00112 0.00010 0.00003 0.00009 0.00003 -0.00006 -0.00008 -0.00005 -0.00007 -0.00002 -0.00003 0.00001 0.00010 0.00008 0.00012 -0.00007 -0.00009 -0.00005 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00002 -0.00022 0.00010 0.00003 0.00035 -0.00001 0.00002 -0.00032 -0.00029 -0.00049 -0.00035 -0.00017 -0.00003 0.00011 0.00013 0.00011 0.00012 0.00014 0.00013 0.00008 0.00009 0.00008 0.00023 0.00025 0.00024 0.00024 0.00027 0.00025 0.00023 0.00026 0.00024 -0.00013 -0.00002 -0.00022 -0.00010 0.00002 0.00014 0.00021 -0.00004 0.00009 -0.00016 2.64743 2.80713 2.40142 2.62811 1.92685 1.92409 2.87099 2.66169 2.70561 2.87388 2.68201 2.66129 2.93918 2.08826 2.09349 2.93839 2.09451 2.09384 2.07532 2.69676 2.69467 2.84817 2.91645 2.09111 2.09399 2.07336 2.91642 2.09404 2.09385 2.08938 2.09031 2.09135 2.09108 2.09094 2.08882 2.84464 2.10014 2.08367 2.56199 2.07729 2.07029 2.07304 2.13294 2.06423 2.12913 2.08931 2.10840 2.10005 2.07451 2.11384 2.11932 2.05002 1.97123 1.91916 1.90746 1.88803 1.89746 1.87809 1.97228 1.92048 1.92085 1.89111 1.89519 1.86025 2.13887 2.06391 2.08041 1.97611 2.21062 2.09644 2.06880 2.16541 2.04242 1.95672 1.89671 1.90727 1.91609 1.91958 1.86506 2.13674 2.07562 2.06852 1.96337 1.90279 1.90391 1.91883 1.91733 1.85432 1.94409 1.93425 1.93976 1.88302 1.88108 1.87903 1.93918 1.93831 1.94329 1.87768 1.88141 1.88118 2.10873 2.16477 2.00893 1.86761 1.89304 1.90897 1.93408 1.96442 1.89439 2.15615 2.02509 2.10176 2.12269 2.12038 2.04012 -2.73331 0.41425 2.64247 0.55513 -1.50811 0.06402 -3.03739 -3.04312 0.13866 -1.68902 2.48339 0.42550 1.42887 -0.68191 -2.73980 3.10846 -0.03418 -0.00977 3.13078 0.00062 3.13667 3.11896 -0.02817 1.44730 -0.66907 -2.71400 -1.69022 2.47659 0.43167 -3.11125 0.03140 0.02643 -3.11411 3.13213 -0.08355 -0.00553 3.06197 -3.12456 -1.00344 1.02579 -0.99618 1.12494 -3.12902 1.03845 -3.12362 -1.09439 -3.13260 1.01740 -1.00055 -0.99970 -3.13287 1.13236 1.01429 -1.11889 -3.13684 -3.10030 0.16799 0.04764 -2.96726 -0.03094 -3.09873 2.99288 -0.07491 0.72990 -2.45333 -2.28675 0.81320 -3.13940 1.04718 -1.04152 1.03383 -1.06278 3.13170 -1.01359 -3.11020 1.08428 -1.04385 1.04546 -3.14123 1.08023 -3.11364 -1.01714 3.11489 -1.07898 1.01751 2.22292 -0.93917 -1.99952 1.12157 0.12542 -3.03667 3.10046 -0.04011 -0.01976 3.12285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.004450 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.776001e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 9 17 16 16 38 39 6 8 9 7 8 12 11 20 21 13 22 23 24 10 12 16 14 25 26 27 15 28 29 30 31 32 33 34 35 18 36 37 19 40 41 42 1.4009 1.4853 1.2708 1.3907 1.0196 1.0182 1.5193 1.4085 1.4317 1.5208 1.4193 1.4083 1.5554 1.105 1.1078 1.5549 1.1084 1.108 1.0982 1.4271 1.426 1.5072 1.5433 1.1066 1.1081 1.0972 1.5433 1.1081 1.108 1.1056 1.1061 1.1067 1.1065 1.1065 1.1053 1.5053 1.1114 1.1026 1.3558 1.0992 1.0955 1.097 -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 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 9 16 16 38 6 6 8 7 7 8 4 4 4 11 11 20 5 5 5 13 13 22 4 4 5 1 1 4 9 9 12 6 6 6 14 14 25 5 5 10 7 7 7 15 15 28 11 11 11 30 30 31 13 13 13 33 33 34 2 2 3 1 1 1 18 18 36 17 17 19 18 18 41 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 17 38 39 39 8 9 9 8 12 12 11 20 21 20 21 21 13 22 23 22 23 23 5 24 24 4 10 10 12 16 16 14 25 26 25 26 26 10 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 3 10 10 18 36 37 36 37 37 19 40 40 41 42 42 122.2211 118.2686 121.9883 119.713 120.8024 120.3205 118.8633 121.1114 121.4309 117.4572 112.9306 109.9604 109.2915 108.1776 108.7197 107.6129 113.0044 110.0343 110.0555 108.3519 108.5864 106.5855 122.547 118.2534 119.1996 113.2178 126.6664 120.1149 118.5333 124.0752 117.0176 112.1144 108.6731 109.2787 109.7835 109.9834 106.8582 122.4268 118.9261 118.5149 112.4897 109.0233 109.088 109.9402 109.8542 106.246 111.3867 110.8246 111.1386 107.8901 107.7792 107.6603 111.1055 111.0557 111.3423 107.5831 107.7985 107.7855 120.8188 124.0339 115.1036 107.0047 108.469 109.3847 110.8127 112.5521 108.5313 123.5367 116.0322 120.4205 121.6186 121.4849 116.8964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 9 38 38 39 39 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 12 12 12 7 7 12 12 7 7 8 8 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 4 4 9 9 16 16 9 9 12 12 6 6 6 25 25 25 26 26 26 7 7 7 28 28 28 29 29 29 1 1 36 36 37 37 17 17 40 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 9 9 17 17 17 16 16 16 16 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 4 10 18 36 37 2 10 2 10 11 20 21 11 20 21 5 24 5 24 1 10 1 10 13 22 23 13 22 23 4 24 4 24 10 27 10 27 14 25 26 14 25 26 14 25 26 15 28 29 15 28 29 15 28 29 12 16 12 16 5 27 5 27 2 3 2 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 19 40 19 40 19 40 41 42 41 -156.6506 23.6781 151.445 31.8493 -86.3627 3.6559 -174.0339 -174.3424 7.9677 -96.741 142.3268 24.4094 81.8914 -39.0408 -156.9582 178.0962 -1.9675 -0.5558 179.3805 0.0318 179.727 178.6905 -1.6143 82.8606 -38.3981 -155.564 -96.9067 141.8346 24.6687 -178.2671 1.7971 1.5091 -178.4267 179.4614 -4.7827 -0.314 175.4418 -179.0229 -57.4911 58.7733 -57.0825 64.4493 -179.2863 59.5029 -178.9652 -62.7008 -179.4851 58.2948 -57.3285 -57.2792 -179.4994 64.8773 58.1148 -64.1054 -179.7287 -177.6218 9.6192 2.7274 -170.0315 -1.7727 -177.5452 171.4973 -4.2753 41.8483 -140.5458 -131.0114 46.5945 -179.8806 59.9919 -59.6814 59.2267 -60.9008 179.426 -58.079 -178.2065 62.1202 -59.8212 59.8862 -179.9926 61.879 -178.4135 -58.2923 178.4567 -61.8359 58.2854 127.3718 -53.8094 -114.5519 64.2669 7.1849 -173.9964 177.6315 -2.2955 -1.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:15,14,19,13,11,18,7,6,17,8,12,5,4,10,9,16,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NC3C3CCC3C3C3CC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s9;s6;s5s10;s7;s11;s13;s2s3s10;s1;s17;s18;s6;s6;s7;s7;s8;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s3;s3;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.488097 0.000000 3.888321 2.261414 0.000000 2.329758 4.587665 4.674149 0.000000 4.171953 4.633883 4.384449 2.439921 0.000000 2.709615 5.714663 5.897567 1.501991 3.821873 0.000000 5.674118 5.815653 5.447158 3.808525 1.503414 5.040364 0.000000 3.611866 5.122185 5.021068 1.388008 1.412404 2.517392 2.524739 0.000000 1.372598 3.254009 3.462259 1.428442 2.807280 2.539834 4.310643 2.423667 0.000000 2.476752 2.416382 2.430727 2.455700 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1.419266 2.546285 2.560785 0.000000 1.400921 3.124083 3.697736 1.431737 2.863761 2.560142 4.384303 2.445518 0.000000 2.527209 2.455696 2.446269 2.477232 2.483990 3.870051 3.879821 2.827864 1.427069 0.000000 3.277709 6.319999 6.736596 2.562938 4.703104 1.555350 5.869109 3.467706 3.345350 4.621973 0.000000 3.783769 3.562806 2.921627 2.827218 1.408273 4.346321 2.555323 2.416755 2.452334 1.425959 5.142983 0.000000 6.510210 7.025512 5.878427 4.614599 2.564917 5.716634 1.554913 3.358955 5.175618 4.725910 6.110219 3.478766 0.000000 4.379815 7.556359 8.182239 3.930169 6.136345 2.570656 7.234594 4.814631 4.716718 6.068148 1.543325 6.637346 7.459419 0.000000 8.026003 8.361804 7.116951 6.065252 3.935766 7.102183 2.575936 4.736105 6.673574 6.159545 7.509259 4.827671 1.543316 8.778408 0.000000 3.116911 1.270797 1.390726 3.882933 3.819083 5.147267 5.048265 4.323738 2.591959 1.507175 5.833183 2.501502 5.882224 7.213878 7.230237 0.000000 1.485325 2.895329 3.961530 3.734837 5.269859 4.160796 6.765289 4.931285 2.527392 3.086599 4.369694 4.483535 7.398362 5.377092 8.922022 3.008363 0.000000 2.404148 4.312118 5.364312 4.604704 6.478667 4.568030 7.976617 5.919997 3.690010 4.499333 4.408053 5.850143 8.495935 5.048542 10.037884 4.503387 1.505315 0.000000 3.531611 4.893855 6.200363 5.820721 7.702411 5.699604 9.212236 7.160559 4.868969 5.597989 5.588585 6.997656 9.799652 6.011772 11.337989 5.359752 2.521712 1.355750 0.000000 2.457701 5.312576 6.394996 2.162306 4.588047 1.105046 5.909912 3.374057 2.733667 4.119843 2.170853 4.846705 6.666392 2.769624 8.063195 5.183308 3.827011 4.097002 5.060778 0.000000 3.791252 6.366115 7.033073 2.155819 4.063307 1.107816 5.064766 2.654629 3.435273 4.610205 2.179989 4.826355 5.697442 2.798572 6.943813 5.964538 5.234937 5.645968 6.732470 1.785840 0.000000 6.232358 6.719916 6.216556 4.121636 2.167066 5.149519 1.108366 2.741284 4.882179 4.593422 6.033724 3.382056 2.175195 7.261743 2.781989 5.828366 7.370825 8.525808 9.745059 5.950281 4.876680 0.000000 6.281090 5.982224 5.068497 4.624404 2.167071 5.963824 1.108012 3.435287 4.884905 4.094844 6.805620 2.682921 2.178007 8.206289 2.792187 4.999775 7.141808 8.461773 9.640558 6.670739 5.984747 1.776870 0.000000 4.522092 6.182462 6.173629 2.157381 2.177422 2.727575 2.762478 1.098209 3.434446 3.925842 3.564885 3.414437 3.382564 4.707661 4.570603 5.419814 5.859571 6.712810 7.952570 3.663432 2.401737 2.565132 3.774062 0.000000 2.738171 5.791503 6.172295 2.781733 4.897510 2.178467 6.181374 3.863199 3.075149 4.307607 1.106577 5.046860 6.394598 2.182301 7.867697 5.330694 3.545072 3.468511 4.694852 2.516754 3.087129 6.520685 7.029473 4.223814 0.000000 3.990357 6.792626 6.858878 2.801830 4.444895 2.187476 5.414734 3.286084 3.735598 4.806980 1.108095 5.060918 5.411944 2.186003 6.749448 6.118687 5.041773 5.206620 6.457835 3.086569 2.524241 5.591807 6.418250 3.221184 1.778648 0.000000 4.688511 3.742930 2.635159 3.923025 2.163724 5.442273 2.754324 3.412456 3.441039 2.175065 6.216016 1.097171 3.613528 7.721639 4.755496 2.662811 5.179436 6.608578 7.691501 5.915657 5.897049 3.679741 2.444250 4.322902 6.072365 6.088582 0.000000 6.376095 6.679706 5.241155 4.791966 2.796049 5.992573 2.183787 3.737538 5.086814 4.468812 6.250554 3.291773 1.108116 7.678901 2.185455 5.460699 7.066359 8.179318 9.473986 6.906554 6.166283 3.088492 2.527656 4.015257 6.347102 5.567707 3.275898 0.000000 6.316676 7.337553 6.348181 4.299313 2.789536 5.174040 2.184554 3.104344 5.073381 4.919429 5.390125 3.874465 1.108014 6.651343 2.184275 6.218014 7.285502 8.232996 9.567763 6.204536 5.091376 2.530525 3.090874 2.904214 5.767296 4.581375 4.270822 1.772739 0.000000 5.059355 8.235636 8.700845 4.756247 6.843435 3.537552 7.897743 5.589640 5.447574 6.742182 2.202000 7.314484 7.936859 1.105647 9.236135 7.840534 5.858681 5.351567 6.280149 3.789310 3.812509 7.990160 8.889635 5.481180 2.536622 2.533213 8.371473 8.076783 7.065845 0.000000 4.213035 7.400566 8.313841 4.240683 6.628088 2.831255 7.838230 5.318001 4.825783 6.238986 2.195266 6.985144 8.221516 1.106138 9.584229 7.244092 5.126356 4.627494 5.408362 2.575732 3.166687 7.866804 8.745761 5.327261 2.539143 3.109025 8.070170 8.419954 7.493853 1.788124 0.000000 5.121067 8.213147 8.844438 4.254513 6.303008 2.833835 7.250056 4.914419 5.275469 6.599138 2.199660 6.999756 7.486480 1.106691 8.692371 7.848875 6.263726 6.050021 7.001985 3.128706 2.608477 7.113669 8.263951 4.569588 3.109272 2.555819 8.087464 7.855702 6.628179 1.787310 1.786352 0.000000 8.422797 8.337469 6.987147 6.599794 4.259993 7.768309 2.841241 5.289106 7.040554 6.326453 8.282660 4.927888 2.199123 9.614304 1.106545 7.224884 9.236272 10.451338 11.712786 8.662151 7.664981 3.143818 2.604266 5.270448 8.570919 7.596715 4.614730 2.553036 3.110650 10.114306 10.360555 9.573144 0.000000 8.375534 8.875282 7.856121 6.246785 4.254201 7.149305 2.840960 4.857417 7.028850 6.652947 7.647438 5.336085 2.198438 8.807287 1.106473 7.815430 9.404125 10.491532 11.787119 8.107409 6.821959 2.592854 3.157041 4.474397 8.145663 6.899333 5.370772 3.111018 2.550627 9.318973 9.615483 8.585192 1.785625 0.000000 8.646622 9.106111 7.708156 6.731268 4.758374 7.691154 3.540575 5.465991 7.342707 6.866470 7.899169 5.599855 2.201204 9.128505 1.105347 7.922550 9.480243 10.520403 11.844043 8.703291 7.555490 3.799528 3.808074 5.263844 8.229809 7.036671 5.533512 2.533062 2.531645 9.467731 10.006306 9.054592 1.787170 1.786963 0.000000 2.118300 2.930122 3.296509 3.909381 5.043616 4.568904 6.464490 4.913758 2.659367 2.850687 4.614298 4.147783 6.931932 5.781170 8.443021 2.677295 1.111363 2.165629 3.217165 4.483377 5.643965 7.202773 6.799252 5.890183 3.720533 5.072515 4.732196 6.456921 6.867949 6.150916 5.714258 6.684518 8.726021 9.034560 8.924358 0.000000 2.123485 2.226531 3.803785 4.326119 5.644666 4.858719 7.118028 5.451812 3.013475 3.283375 5.300381 4.704009 7.905855 6.277059 9.390320 2.785816 1.102638 2.180583 2.682917 4.401590 5.869182 7.715210 7.353879 6.427695 4.563541 6.002684 5.261264 7.577674 7.917042 6.836174 5.933181 7.106658 9.597204 9.867270 10.024687 1.797187 0.000000 5.007789 2.532873 1.019643 5.831609 5.276813 7.133172 6.180896 6.084989 4.580334 3.379746 7.647554 3.874715 6.789161 9.057456 7.954978 2.077734 4.464625 5.804114 6.463471 7.216048 7.962529 7.110983 5.860739 7.164290 7.027973 7.819067 3.460596 6.117099 7.314031 9.564063 9.122805 9.754510 7.733882 8.716638 8.538170 3.830833 4.115823 0.000000 4.644087 3.236500 1.018176 4.887887 4.012126 6.269574 4.825028 4.910683 3.881628 2.622302 6.653899 2.730577 5.195145 8.151812 6.399963 2.114484 4.437888 5.777994 6.739138 6.605929 7.035752 5.846950 4.636571 5.934424 6.122192 6.613228 2.353458 4.441890 5.684050 8.602863 8.414537 8.788137 6.283340 7.219997 6.901630 3.626700 4.499326 1.762246 0.000000 2.683843 5.114071 5.887776 4.495634 6.489347 4.247218 7.945648 5.794674 3.850880 4.815014 3.738947 6.045691 8.309957 4.269957 9.848759 5.088258 2.219629 1.099249 2.134389 3.917183 5.308294 8.468270 8.548558 6.473969 2.729094 4.496978 6.883718 8.015236 7.916972 4.418686 3.942948 5.332466 10.363324 10.284772 10.248971 2.615476 3.134385 6.437805 6.136282 0.000000 4.415821 5.988727 7.226640 6.596654 8.597506 6.282484 10.102007 7.961161 5.773972 6.593145 5.979768 7.969803 10.618741 6.162313 12.161869 6.423850 3.522926 2.143739 1.095540 5.627011 7.280163 10.609994 10.589346 8.679760 5.089913 6.864028 8.698679 10.299405 10.308006 6.288445 5.489189 7.173682 12.592671 12.597518 12.620278 4.142728 3.776049 7.487755 7.716253 2.486812 0.000000 3.881221 4.528159 6.064649 6.239488 7.960522 6.268886 9.465610 7.540153 5.154244 5.704172 6.376862 7.129860 10.170556 6.877728 11.689776 5.222457 2.779065 2.143589 1.096998 5.567254 7.280147 10.007945 9.784809 8.396017 5.533182 7.253524 7.726078 9.834645 10.044338 7.242844 6.243426 7.816001 11.975024 12.146913 12.259198 3.503982 2.480508 6.185480 6.738434 3.118262 1.868410 0.000000 0.4280264 0.2311046 0.1609295 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= 227 227 227 227 227 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11337 LenP2D= 35514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.16D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.117780380357 -827.151321317089 -0.033540936732 -827.426193057297 -0.274871740208 -826.112051868297 1.314141189001 -827.431888598808 -1.319836730512 -827.569969722501 -0.138081123693 -827.573819836860 -0.003850114358 -827.574191132252 -0.000371295392 -827.574261708432 -0.000070576180 -827.574265580739 -0.000003872306 -827.574273090152 -0.000007509413 -827.574273149097 -0.000000058945 -827.574273469893 -0.000000320796 -827.574273654613 -0.000000184720 -827.574273686904 -0.000000032291 -827.574273688601 -0.000000001697 -827.574273688707 -0.000000000106 -827.574273688701 0.000000000006 -827.574273689 18 8.243028071560e+02 -4.784937386827e+03 1.704384187322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37024139e-01 1.28794427e-01 1.02162605e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008035078 0.000171127 0.002833376 -0.032891174 -0.032788481 -0.050272544 0.003165173 0.006774324 -0.001786021 -0.007106015 -0.003775302 -0.004089576 0.008200098 0.007807437 -0.007205613 -0.007881547 0.000750512 -0.007163676 0.002611795 -0.001055930 -0.006171223 0.008238536 -0.002752556 -0.000151658 0.008858904 0.019262292 0.001490772 0.006107760 -0.005293985 0.000805921 -0.000566546 -0.000838916 0.004424366 -0.002752365 -0.005663024 0.002401156 0.001591549 0.001048444 0.003236768 -0.001710775 0.003204424 0.004539191 0.005017606 0.001051975 0.003989624 0.024835529 0.009858893 0.046188616 -0.000121986 0.002285248 0.002557052 0.010256478 0.003807018 0.005381358 -0.022973548 -0.006252575 -0.007035790 0.004563347 0.001215156 0.003541852 0.003223819 0.001254554 0.002040647 0.000413041 0.001502260 0.002442930 0.000262201 -0.000854289 0.002691334 0.001349256 0.003978777 -0.001684876 -0.000047245 0.000075224 -0.001301498 0.001007554 0.000227210 -0.000861148 0.002465690 -0.002968546 -0.000738930 -0.000640449 -0.000753954 -0.000673354 -0.000683112 0.000238898 -0.000826111 -0.000256254 0.002984780 0.006027178 -0.005902944 -0.002046275 -0.001985774 0.003002446 0.004379016 -0.004757256 0.001670692 -0.005795456 -0.003092497 0.000310456 0.005276153 -0.004248747 0.003677574 0.000977334 0.005358943 -0.003499485 -0.004008845 -0.003453677 -0.002388007 -0.000655486 0.003725622 -0.004927867 -0.011162912 -0.002488659 0.007171676 0.009753382 0.007812171 -0.002382010 0.001732860 0.000184088 -0.008116494 0.008403235 0.000149362 0.004881722 -0.011354001 -0.001833700 0.050272544 0.009223444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.593205416976 -827.593222526226 -0.000017109250 -827.593222520568 0.000000005658 -827.593222560764 -0.000000040196 -827.593222569492 -0.000000008728 -827.593222570603 -0.000000001111 -827.593222570718 -0.000000000115 -827.593222570744 -0.000000000026 -827.593222571 8 8.233274975230e+02 -4.755359917898e+03 1.690221034586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 939524096 MDV= 548272982 LenX= 548272982 LenY= 548216845 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783391 -18.732419 -14.023016 -10.008163 -9.965292 -9.946035 -9.919268 -9.909828 -9.908724 -9.908723 -9.907346 -9.901530 -9.899287 -9.897608 -9.895716 -9.887693 -9.886752 -9.884825 -9.876994 -0.958911 -0.943201 -0.828224 -0.782607 -0.730085 -0.715198 -0.712175 -0.681537 -0.671769 -0.630092 -0.609477 -0.598477 -0.579450 -0.538914 -0.533270 -0.521004 -0.504675 -0.501987 -0.493098 -0.465597 -0.444782 -0.431798 -0.425930 -0.406158 -0.401893 -0.395786 -0.388985 -0.383338 -0.371106 -0.367449 -0.357222 -0.355994 -0.349978 -0.346928 -0.337854 -0.327668 -0.321703 -0.317667 -0.311702 -0.301520 -0.299000 -0.292257 -0.289526 -0.284164 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0.851523 0.859501 0.870480 0.882689 0.890947 0.907811 0.920139 0.932998 0.954097 0.960088 0.975934 0.982689 0.988171 1.007848 1.032393 1.047092 1.051682 1.059484 1.066904 1.073798 1.081943 1.097182 1.104226 1.111222 1.118021 1.119077 1.139336 1.146145 1.167168 1.174520 1.189877 1.201324 1.236830 1.241687 1.265555 1.282141 1.306643 1.344825 1.361291 1.389826 1.403664 1.466310 1.506912 1.717056 1.794642 22.327079 22.399049 22.514494 22.537267 22.556131 22.583142 22.587316 22.634054 22.650044 22.659283 22.673296 22.685309 22.690712 22.717735 22.734779 22.812969 31.444128 41.572803 41.573227 29.116012 29.117351 22.045977 15.957125 15.955155 15.958009 15.953278 15.953839 15.955632 15.955201 15.953607 15.953380 15.956838 15.956975 15.958940 15.956794 15.958768 15.957725 15.957710 2.495383 2.512713 2.127317 1.531069 1.470900 1.483050 1.497183 1.526832 1.556870 1.597346 1.430976 1.572099 1.652037 1.453253 1.461354 1.413923 1.356648 1.395143 1.408218 1.479674 1.173362 1.503962 1.124392 1.147477 1.123148 1.112703 1.133514 1.240650 1.106582 1.160256 1.494194 1.485901 1.328597 1.754902 1.203527 1.234207 1.224984 1.225030 1.309006 1.199492 1.424188 1.502848 1.204699 1.137808 1.235007 1.526340 1.828585 1.168447 1.944693 1.385726 2.265070 1.754151 1.752934 1.470813 1.576835 1.922742 1.457567 1.817222 1.304768 1.117400 1.061778 1.249204 1.088983 1.391124 1.071549 1.069987 1.269260 1.169730 1.332493 1.083096 1.203956 1.053877 1.295197 1.233879 1.338601 1.069355 1.342921 1.325342 1.394677 1.292449 1.097841 1.305556 1.251677 1.377923 1.312712 1.342184 1.200761 1.875518 1.592884 1.393851 1.272089 1.161591 1.140124 1.278349 1.493862 1.299980 1.282251 1.433183 1.473289 1.300068 1.559201 1.258182 1.510013 1.383297 1.428334 1.473556 1.613373 1.430916 1.562321 1.468199 1.886175 1.571293 1.695035 1.688332 2.041451 1.971115 2.093012 1.775799 2.383855 2.285008 2.353607 2.306231 1.803600 2.313766 1.972294 2.091090 2.150409 2.186808 1.887081 2.237815 2.747213 2.111057 2.214123 2.067777 2.272193 2.076172 1.906875 1.896859 2.352374 2.995615 1.899445 2.098529 2.142086 3.293046 1.774464 2.071617 2.266031 2.204940 2.384248 2.590713 2.582076 2.446830 2.709415 2.925619 2.732229 2.924113 2.911516 2.824070 2.861621 2.875292 3.179226 2.908165 2.890522 3.043276 2.885037 2.995642 2.994053 2.700241 2.667695 2.624424 2.884847 2.636563 2.712611 2.932047 2.699278 2.761776 2.606780 2.670988 2.642747 2.734757 2.637583 2.695085 2.716696 2.736177 2.951706 2.820563 2.857279 2.703566 2.692244 2.850799 2.844486 3.301506 2.836696 2.897650 2.898295 3.038504 5.194652 5.421870 57.410682 57.399424 57.413705 57.407724 57.410193 57.399937 57.404044 57.410508 57.388148 57.388021 57.383323 57.386257 57.392497 57.397224 57.396177 57.386266 80.074716 105.842397 105.843174 8.233274975231D+02 PT8036.100S 2017-12-16T19:06:22.000+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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.283391 -0.229668 -0.611553 0.387373 0.565697 -0.535430 -0.564292 -0.614520 0.004529 0.187595 -0.370709 -0.613399 -0.363486 -0.704306 -0.699188 0.077517 -0.293837 -0.115674 -0.570607 0.226064 0.201130 0.204381 0.205938 0.255938 0.223410 0.206000 0.263622 0.209019 0.213713 0.221675 0.217362 0.212086 0.214757 0.214923 0.222696 0.231455 0.262615 0.327332 0.326384 0.240575 0.222741 0.223532 0.00000 -9.94604 -9.91927 -9.90983 -9.90872 -9.90872 -9.90735 -9.90153 -9.89929 -9.89761 -9.89572 -9.88769 -9.88675 -9.88482 -9.87699 -0.95891 -0.94320 -0.82822 -0.78261 -0.73008 -0.71520 -0.71218 -0.68154 -0.67177 -0.63009 -0.60948 -0.59848 -0.57945 -0.53891 -0.53327 -0.52100 -0.50467 -0.50199 -0.49310 -0.46560 -0.44478 -0.43180 -0.42593 -0.40616 -0.40189 -0.39579 -0.38899 -0.38334 -0.37111 -0.36745 -0.35722 -0.35599 -0.34998 -0.34693 -0.33785 -0.32767 -0.32170 -0.31767 -0.31170 -0.30152 -0.29900 -0.29226 -0.28953 -0.28416 -0.27908 -0.26993 -0.25708 -0.23575 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78339 -18.73242 -14.02302 -10.00816 -9.96529 -9.94604 -9.91927 -9.90983 -9.90872 -9.90872 -9.90735 -9.90153 -9.89929 -9.89761 -9.89572 -9.88769 -9.88675 -9.88482 -9.87699 -0.95891 -0.94320 -0.82822 -0.78261 -0.73008 -0.71520 -0.71218 -0.68154 -0.67177 -0.63009 -0.60948 -0.59848 -0.57945 -0.53891 -0.53327 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13231 0.85938 0.94134 0.90600 0.99597 1.17815 1.25903 0.20499 0.34402 0.44064 1.13251 0.85919 0.97032 0.87215 1.03213 1.28827 1.05811 0.29340 0.44325 0.32285 1.15915 0.83128 0.82650 0.73023 1.09482 0.98105 1.06091 0.39476 0.21487 0.33241 1.17437 0.81384 0.75330 0.41867 0.92139 0.89638 0.77130 -0.14731 -0.19073 0.21646 1.17438 0.81395 0.75382 0.38585 0.90499 0.91382 0.77028 -0.16690 -0.29437 0.19563 1.17426 0.81415 0.72134 0.69568 0.92362 0.87240 0.88052 0.18209 0.12416 0.12999 1.17427 0.81416 0.72164 0.69232 0.86525 0.93022 0.87761 0.10184 0.24521 0.12800 1.17438 0.81389 0.74908 0.58677 0.92054 0.93100 0.76600 0.15853 0.24818 0.26176 1.17443 0.81371 0.76542 0.40216 0.75805 0.95613 0.81628 0.01904 0.07374 0.19576 1.17427 0.81392 0.74520 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0.27907 0.51060 0.27791 0.51098 0.26856 0.51208 0.28522 0.50702 0.22249 0.48856 0.18081 0.49156 0.17993 0.51393 0.26398 0.51282 0.26912 0.51171 0.26285 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.261825 -0.272190 -0.625992 0.372326 0.548561 -0.518226 -0.550519 -0.610113 0.025278 0.200216 -0.372134 -0.624411 -0.361876 -0.692855 -0.685063 0.121221 -0.330772 -0.058533 -0.559947 0.230205 0.193956 0.203040 0.201359 0.246923 0.219125 0.203477 0.258776 0.205691 0.211919 0.216772 0.217424 0.208135 0.210157 0.211489 0.220469 0.202709 0.270491 0.330632 0.328506 0.222095 0.218063 0.225440 0.00000 9.31260575e-01 -1.64372745e-01 1.40035146e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3670 -0.4178 3.5593 4.2949 -106.9135 -105.1282 -122.5967 -3.8139 -4.4767 -8.0204 4.6326 6.4179 -11.0505 -3.8139 -4.4767 -8.0204 -22.6667 -105.7033 66.1628 28.2055 -24.2706 24.0957 8.5336 -8.9352 38.7464 -1.8258 -5636.5565 -2711.7477 -538.7372 -46.2846 -59.4590 -112.7255 -266.8504 -31.0246 -191.0507 -1483.7677 -1090.6277 -615.9799 -33.6396 -27.5490 -53.4480 0 -827.5932226 9.657E-9 1.265E-5 3.444222,4.7715745,-8.2157965,-2.8355387,-3.3282806,-5.9629652 C01 [X(C16H23N1O2)] 0.9312606 -0.1643727 1.4003515 @ 0.000012986 0.000040152 -0.000042095 0.000008940 0.000008423 0.000018892 -0.000010500 0.000005882 0.000011730 -0.000003615 0.000026760 -0.000011134 0.000001494 0.000002664 0.000001692 0.000012781 -0.000022377 0.000026703 -0.000003757 -0.000003171 0.000003867 0.000004336 -0.000002359 -0.000014731 0.000021863 -0.000029077 0.000018484 -0.000020544 0.000006779 0.000020574 -0.000011960 0.000004633 -0.000001723 0.000009928 -0.000002302 -0.000003115 0.000011614 0.000000421 -0.000003166 0.000006420 -0.000003966 -0.000008672 -0.000011128 0.000001026 -0.000000422 -0.000016575 -0.000011578 -0.000033142 -0.000030444 -0.000062778 0.000036736 -0.000010377 -0.000004140 0.000006625 0.000019967 -0.000002779 0.000014133 -0.000002411 0.000003043 -0.000013187 -0.000000319 0.000003128 -0.000006048 0.000002542 -0.000002594 -0.000002599 0.000001027 -0.000000556 -0.000001740 0.000001405 -0.000000908 -0.000001363 0.000003012 0.000007502 -0.000007602 0.000000252 0.000003277 -0.000005425 0.000002391 0.000000007 0.000004571 -0.000001735 0.000003117 0.000002061 -0.000001408 0.000002114 -0.000001867 -0.000001913 0.000006020 -0.000004645 -0.000003391 -0.000000801 -0.000005589 0.000000031 0.000003999 -0.000007775 0.000002934 -0.000000578 0.000000465 0.000002184 0.000002382 -0.000001210 0.000003669 0.000002596 0.000001835 0.000002163 0.000012708 0.000001808 0.000002133 0.000007750 -0.000003572 0.000005144 -0.000005137 0.000011658 0.000007199 -0.000003891 0.000008093 0.000004548 0.000004023 -0.000002405 -0.000010640 0.000002266 -0.000005127 -0.000010245 -0.000001678 -0.000001575 238.17669999999987 AuxInfo=1/0/N:15,14,19,13,11,18,7,6,17,8,12,5,4,10,9,16,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NC3C3CCC3C3C3CC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s9;s6;s5s10;s7;s11;s13;s2s3s10;s1;s17;s18;s6;s6;s7;s7;s8;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s3;s3;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000235981 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:15,14,19,13,11,18,7,6,17,8,12,5,4,10,9,16,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NC3C3CCC3C3C3CC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s9;s6;s5s10;s7;s11;s13;s2s3s10;s1;s17;s18;s6;s6;s7;s7;s8;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s3;s3;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5767.inp" -scrdir="/scratch/" chk=000235981-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 000235981 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000053 0.100140 0.026672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.703604e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.2181657710 236 548 236 71 71 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 42 42 42 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 0 238.17669999999987 AuxInfo=1/0/N:15,14,19,13,11,18,7,6,17,8,12,5,4,10,9,16,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NC3C3CCC3C3C3CC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s9;s6;s5s10;s7;s11;s13;s2s3s10;s1;s17;s18;s6;s6;s7;s7;s8;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s3;s3;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.212610 0.000000 4.288893 2.315154 0.000000 2.365142 4.468333 4.885753 0.000000 4.257780 4.786606 4.311154 2.479720 0.000000 2.751111 5.533397 6.224985 1.519278 3.867502 0.000000 5.776989 6.056050 5.280378 3.869566 1.520788 5.103424 0.000000 3.667552 5.114713 5.097590 1.408476 1.419266 2.546286 2.560785 0.000000 1.400921 3.124083 3.697736 1.431737 2.863760 2.560141 4.384304 2.445518 0.000000 2.527209 2.455695 2.446268 2.477232 2.483989 3.870051 3.879822 2.827864 1.427069 0.000000 3.277708 6.319999 6.736596 2.562937 4.703104 1.555350 5.869109 3.467706 3.345350 4.621974 0.000000 3.783769 3.562806 2.921627 2.827218 1.408272 4.346321 2.555323 2.416755 2.452335 1.425959 5.142983 0.000000 6.510210 7.025512 5.878427 4.614599 2.564917 5.716634 1.554913 3.358955 5.175618 4.725910 6.110219 3.478766 0.000000 4.379815 7.556359 8.182239 3.930169 6.136345 2.570656 7.234595 4.814632 4.716718 6.068149 1.543326 6.637346 7.459419 0.000000 8.026003 8.361804 7.116952 6.065252 3.935766 7.102184 2.575937 4.736105 6.673574 6.159545 7.509259 4.827672 1.543316 8.778409 0.000000 3.116912 1.270797 1.390726 3.882934 3.819083 5.147267 5.048265 4.323738 2.591959 1.507175 5.833184 2.501502 5.882224 7.213879 7.230237 0.000000 1.485325 2.895328 3.961530 3.734837 5.269858 4.160796 6.765289 4.931285 2.527392 3.086599 4.369694 4.483535 7.398361 5.377093 8.922022 3.008363 0.000000 2.404148 4.312117 5.364312 4.604704 6.478667 4.568030 7.976618 5.919997 3.690011 4.499333 4.408053 5.850143 8.495936 5.048543 10.037885 4.503387 1.505315 0.000000 3.531611 4.893856 6.200363 5.820721 7.702411 5.699604 9.212237 7.160559 4.868969 5.597989 5.588585 6.997657 9.799652 6.011773 11.337990 5.359752 2.521713 1.355750 0.000000 2.457700 5.312575 6.394996 2.162306 4.588047 1.105046 5.909912 3.374057 2.733667 4.119844 2.170853 4.846705 6.666392 2.769624 8.063195 5.183308 3.827010 4.097002 5.060778 0.000000 3.791252 6.366114 7.033073 2.155819 4.063307 1.107817 5.064766 2.654629 3.435272 4.610206 2.179988 4.826355 5.697442 2.798572 6.943813 5.964538 5.234936 5.645968 6.732470 1.785840 0.000000 6.232358 6.719915 6.216556 4.121636 2.167066 5.149519 1.108365 2.741284 4.882178 4.593421 6.033724 3.382056 2.175195 7.261743 2.781990 5.828365 7.370825 8.525808 9.745059 5.950281 4.876681 0.000000 6.281089 5.982223 5.068497 4.624404 2.167070 5.963824 1.108012 3.435286 4.884904 4.094844 6.805620 2.682921 2.178007 8.206289 2.792187 4.999774 7.141808 8.461773 9.640558 6.670738 5.984747 1.776870 0.000000 4.522091 6.182462 6.173629 2.157380 2.177422 2.727575 2.762478 1.098209 3.434445 3.925841 3.564884 3.414436 3.382564 4.707661 4.570603 5.419814 5.859570 6.712810 7.952570 3.663431 2.401737 2.565132 3.774061 0.000000 2.738170 5.791503 6.172295 2.781733 4.897510 2.178467 6.181374 3.863199 3.075149 4.307607 1.106578 5.046859 6.394598 2.182301 7.867698 5.330694 3.545071 3.468511 4.694852 2.516754 3.087129 6.520685 7.029472 4.223814 0.000000 3.990357 6.792626 6.858878 2.801830 4.444895 2.187476 5.414734 3.286084 3.735598 4.806980 1.108095 5.060918 5.411945 2.186003 6.749449 6.118688 5.041773 5.206621 6.457836 3.086570 2.524241 5.591807 6.418249 3.221184 1.778649 0.000000 4.688511 3.742930 2.635159 3.923026 2.163725 5.442273 2.754325 3.412456 3.441039 2.175064 6.216016 1.097171 3.613528 7.721639 4.755497 2.662810 5.179436 6.608578 7.691501 5.915657 5.897050 3.679741 2.444251 4.322902 6.072365 6.088583 0.000000 6.376096 6.679706 5.241156 4.791966 2.796049 5.992573 2.183787 3.737538 5.086814 4.468812 6.250554 3.291773 1.108116 7.678901 2.185456 5.460700 7.066359 8.179319 9.473986 6.906554 6.166283 3.088492 2.527656 4.015257 6.347102 5.567707 3.275899 0.000000 6.316676 7.337552 6.348180 4.299313 2.789536 5.174041 2.184553 3.104344 5.073381 4.919429 5.390125 3.874465 1.108014 6.651343 2.184275 6.218014 7.285502 8.232996 9.567763 6.204536 5.091377 2.530525 3.090873 2.904214 5.767296 4.581375 4.270822 1.772738 0.000000 5.059355 8.235636 8.700845 4.756247 6.843435 3.537553 7.897743 5.589640 5.447574 6.742182 2.202001 7.314484 7.936859 1.105648 9.236136 7.840534 5.858681 5.351568 6.280149 3.789310 3.812509 7.990160 8.889635 5.481179 2.536622 2.533212 8.371473 8.076782 7.065845 0.000000 4.213034 7.400566 8.313841 4.240683 6.628088 2.831255 7.838230 5.318001 4.825783 6.238986 2.195266 6.985144 8.221517 1.106138 9.584230 7.244093 5.126355 4.627494 5.408361 2.575732 3.166687 7.866805 8.745761 5.327262 2.539143 3.109026 8.070170 8.419954 7.493853 1.788125 0.000000 5.121067 8.213147 8.844438 4.254513 6.303008 2.833836 7.250056 4.914419 5.275469 6.599139 2.199660 6.999756 7.486480 1.106691 8.692370 7.848876 6.263727 6.050022 7.001985 3.128707 2.608477 7.113669 8.263951 4.569588 3.109272 2.555818 8.087464 7.855702 6.628179 1.787310 1.786353 0.000000 8.422797 8.337469 6.987147 6.599795 4.259993 7.768310 2.841241 5.289106 7.040554 6.326453 8.282660 4.927888 2.199123 9.614304 1.106545 7.224884 9.236272 10.451338 11.712786 8.662151 7.664981 3.143818 2.604266 5.270448 8.570919 7.596715 4.614731 2.553036 3.110650 10.114306 10.360555 9.573144 0.000000 8.375534 8.875281 7.856121 6.246785 4.254201 7.149305 2.840959 4.857417 7.028850 6.652946 7.647438 5.336084 2.198438 8.807287 1.106472 7.815430 9.404124 10.491532 11.787119 8.107409 6.821959 2.592854 3.157040 4.474397 8.145663 6.899333 5.370772 3.111018 2.550627 9.318972 9.615483 8.585192 1.785624 0.000000 8.646621 9.106110 7.708155 6.731268 4.758374 7.691154 3.540575 5.465991 7.342707 6.866469 7.899168 5.599854 2.201204 9.128504 1.105347 7.922550 9.480243 10.520403 11.844043 8.703291 7.555490 3.799529 3.808074 5.263844 8.229809 7.036671 5.533512 2.533061 2.531645 9.467731 10.006306 9.054592 1.787170 1.786964 0.000000 2.118300 2.930122 3.296509 3.909381 5.043615 4.568903 6.464490 4.913758 2.659367 2.850687 4.614298 4.147783 6.931932 5.781170 8.443022 2.677295 1.111363 2.165628 3.217165 4.483377 5.643965 7.202772 6.799251 5.890182 3.720533 5.072515 4.732196 6.456922 6.867948 6.150915 5.714258 6.684518 8.726022 9.034560 8.924358 0.000000 2.123485 2.226531 3.803785 4.326119 5.644666 4.858718 7.118029 5.451812 3.013475 3.283375 5.300381 4.704010 7.905856 6.277060 9.390321 2.785816 1.102639 2.180583 2.682917 4.401590 5.869182 7.715210 7.353879 6.427695 4.563541 6.002685 5.261264 7.577674 7.917042 6.836175 5.933181 7.106659 9.597205 9.867270 10.024688 1.797187 0.000000 5.007789 2.532873 1.019642 5.831609 5.276813 7.133172 6.180896 6.084989 4.580334 3.379745 7.647554 3.874715 6.789160 9.057456 7.954978 2.077733 4.464625 5.804114 6.463471 7.216048 7.962529 7.110982 5.860739 7.164290 7.027973 7.819067 3.460595 6.117099 7.314030 9.564063 9.122805 9.754510 7.733882 8.716637 8.538169 3.830834 4.115823 0.000000 4.644087 3.236500 1.018176 4.887887 4.012125 6.269574 4.825029 4.910683 3.881628 2.622300 6.653898 2.730577 5.195145 8.151811 6.399963 2.114484 4.437887 5.777994 6.739138 6.605929 7.035751 5.846949 4.636571 5.934423 6.122192 6.613228 2.353458 4.441891 5.684049 8.602863 8.414536 8.788137 6.283340 7.219997 6.901630 3.626700 4.499326 1.762246 0.000000 2.683842 5.114070 5.887775 4.495633 6.489346 4.247217 7.945648 5.794674 3.850880 4.815014 3.738947 6.045690 8.309957 4.269957 9.848760 5.088258 2.219628 1.099249 2.134390 3.917183 5.308294 8.468269 8.548558 6.473969 2.729094 4.496978 6.883717 8.015236 7.916972 4.418687 3.942948 5.332466 10.363325 10.284772 10.248970 2.615476 3.134384 6.437804 6.136281 0.000000 4.415821 5.988727 7.226640 6.596654 8.597506 6.282483 10.102008 7.961161 5.773972 6.593145 5.979768 7.969803 10.618741 6.162313 12.161870 6.423850 3.522926 2.143739 1.095539 5.627011 7.280162 10.609994 10.589345 8.679759 5.089913 6.864029 8.698679 10.299405 10.308006 6.288445 5.489188 7.173682 12.592672 12.597518 12.620278 4.142728 3.776049 7.487756 7.716253 2.486813 0.000000 3.881220 4.528159 6.064649 6.239487 7.960521 6.268885 9.465610 7.540152 5.154243 5.704172 6.376862 7.129860 10.170555 6.877728 11.689776 5.222457 2.779064 2.143588 1.096998 5.567253 7.280146 10.007944 9.784808 8.396016 5.533182 7.253524 7.726078 9.834645 10.044338 7.242844 6.243425 7.816001 11.975024 12.146912 12.259197 3.503982 2.480507 6.185480 6.738433 3.118262 1.868410 0.000000 C16H23NO2 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 0 238.17669999999987 AuxInfo=1/0/N:15,14,19,13,11,18,7,6,17,8,12,5,4,10,9,16,3,2,1/CRV:3.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NC3C3CCC3C3C3CC3CCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s1s4;s9;s6;s5s10;s7;s11;s13;s2s3s10;s1;s17;s18;s6;s6;s7;s7;s8;s11;s11;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s3;s3;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4280265 0.2311046 0.1609295 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= 12880 NPrTT= 64729 LenC2= 11337 LenP2D= 35514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.16D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 227 227 227 227 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.156337274518 -827.127871301437 0.028465973081 -827.412587965895 -0.284716664458 -827.326335623179 0.086252342716 -827.555748004905 -0.229412381726 -827.589752417193 -0.034004412288 -827.592199113197 -0.002446696004 -827.592875668569 -0.000676555373 -827.592927493292 -0.000051824723 -827.592937278274 -0.000009784982 -827.593158620280 -0.000221342007 -827.593158412949 0.000000207331 -827.593159017611 -0.000000604662 -827.593159084530 -0.000000066919 -827.593159143700 -0.000000059171 -827.593159145891 -0.000000002191 -827.593159146072 -0.000000000181 -827.593159146091 -0.000000000019 -827.593159146077 0.000000000013 -827.593159146 19 8.233277770989e+02 -4.755360188658e+03 1.690221086642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730738. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 4.34D+02 8.97D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.69D+02 1.92D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.97D-01 5.44D-02. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 9.52D-05 1.28D-03. 63 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 9.13D-09 8.36D-06. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.09D-13 7.93D-08. 1 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 6.48D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 572 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.596 3.237 203.926 3.240 -5.100 123.425 435.026 13.495 350.580 24.053 -17.671 215.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3479.800S 2017-12-16T19:21:07.000+01:00 -18.78339 -18.73242 -14.02301 -10.00816 -9.96529 -9.94604 -9.91927 -9.90982 -9.90872 -9.90872 -9.90735 -9.90153 -9.89928 -9.89760 -9.89571 -9.88769 -9.88675 -9.88482 -9.87699 -0.95891 -0.94320 -0.82822 -0.78260 -0.73008 -0.71520 -0.71217 -0.68154 -0.67177 -0.63009 -0.60947 -0.59848 -0.57945 -0.53891 -0.53327 -0.52100 -0.50468 -0.50199 -0.49310 -0.46560 -0.44478 -0.43180 -0.42593 -0.40616 -0.40189 -0.39579 -0.38898 -0.38334 -0.37111 -0.36745 -0.35722 -0.35599 -0.34998 -0.34693 -0.33785 -0.32767 -0.32170 -0.31767 -0.31170 -0.30152 -0.29900 -0.29226 -0.28952 -0.28416 -0.27908 -0.26993 -0.25708 -0.23575 -0.22959 -0.22259 -0.20282 -0.18552 -0.05994 -0.03600 -0.02914 -0.00127 0.05592 0.06784 0.08477 0.08609 0.08869 0.09189 0.10155 0.11026 0.11628 0.11665 0.12142 0.12991 0.13316 0.13816 0.13897 0.14893 0.15548 0.16516 0.16849 0.17166 0.17438 0.17858 0.18039 0.18223 0.18579 0.18748 0.19173 0.19747 0.20845 0.21008 0.21649 0.22434 0.23415 0.23833 0.24192 0.24381 0.25003 0.25985 0.26865 0.27124 0.27347 0.28009 0.28568 0.28998 0.29323 0.29809 0.30156 0.31114 0.31798 0.31972 0.32718 0.32750 0.32976 0.33740 0.35239 0.35658 0.35664 0.37639 0.38316 0.38432 0.39279 0.40821 0.41142 0.41637 0.42041 0.42412 0.42739 0.43664 0.44263 0.45323 0.45594 0.46129 0.46697 0.48078 0.49732 0.50540 0.52405 0.53211 0.54355 0.54909 0.55253 0.56733 0.57331 0.59367 0.59730 0.61000 0.62912 0.64221 0.64406 0.67934 0.69392 0.72141 0.77446 0.78848 0.79219 0.84317 0.84652 0.85151 0.85950 0.87049 0.88270 0.89094 0.90782 0.92013 0.93300 0.95410 0.96009 0.97593 0.98268 0.98815 1.00784 1.03239 1.04709 1.05167 1.05946 1.06691 1.07380 1.08194 1.09717 1.10422 1.11122 1.11802 1.11907 1.13934 1.14613 1.16717 1.17451 1.18986 1.20140 1.23682 1.24167 1.26555 1.28214 1.30665 1.34483 1.36133 1.38982 1.40365 1.46631 1.50693 1.71707 1.79462 22.32708 22.39905 22.51450 22.53727 22.55614 22.58314 22.58732 22.63405 22.65005 22.65929 22.67330 22.68531 22.69072 22.71773 22.73478 22.81297 31.44413 41.57280 41.57323 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 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.261843 -0.272260 -0.626072 0.372193 0.548538 -0.517939 -0.550489 -0.609960 0.025173 0.200292 -0.372013 -0.624452 -0.361835 -0.692952 -0.685123 0.121418 -0.331030 -0.058466 -0.559957 0.230129 0.193903 0.203033 0.201349 0.246941 0.219053 0.203453 0.258759 0.205698 0.211891 0.216777 0.217434 0.208144 0.210165 0.211497 0.220471 0.202790 0.270541 0.330622 0.328510 0.222123 0.218057 0.225436 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 O O N C C C C C C C C C C C C C C C C -0.261843 -0.272260 0.033061 0.372193 0.548538 -0.093907 -0.146107 -0.363018 0.025173 0.200292 0.050493 -0.365693 0.055755 -0.050598 -0.042990 0.121418 0.142302 0.163658 -0.116464 0.00000 9.47844513e-01 -2.06655479e-02 1.39857836e+00 2.63595974e+02 3.23748485e+00 2.03925764e+02 3.23999633e+00 -5.09958923e+00 1.23424910e+02 -21.5833 -9.1940 -5.3093 -0.0008 -0.0008 0.0004 5.3589 26.0305 40.6179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.9061 25.9814 40.5349 52.2464 60.4548 69.1815 75.3603 79.4630 85.9586 118.4075 134.1574 148.2843 177.3381 191.0588 223.1909 234.4583 254.5749 259.8728 278.8083 279.8505 287.4359 319.2717 363.1871 396.0625 413.7387 426.9645 506.4171 512.8602 518.2482 549.2029 599.1914 601.5819 623.9213 638.4349 654.1491 731.6069 739.5654 744.8505 760.8292 780.6011 856.8084 866.0087 873.5779 877.2574 909.4877 915.2039 919.7214 923.5767 952.8861 964.2086 978.1793 989.5365 1011.3690 1047.6135 1049.4674 1054.4824 1069.4883 1086.5839 1094.3244 1095.6314 1141.1267 1146.3298 1206.1898 1216.7726 1221.1979 1223.0420 1239.2942 1262.9440 1278.5286 1280.3774 1283.3299 1284.2281 1288.7774 1331.1991 1335.3716 1338.5115 1342.8343 1387.8019 1390.1295 1392.9393 1411.9164 1430.3034 1447.1637 1465.7957 1468.2043 1469.7828 1473.2673 1475.9493 1476.1128 1478.1667 1485.4440 1488.3237 1572.7505 1579.4254 1609.2207 1621.5664 1661.8451 2951.0187 2969.2955 2971.2788 2973.3496 2979.9389 2980.6160 2988.4986 3012.4421 3028.9877 3039.2705 3055.1990 3070.1477 3070.5460 3070.5798 3073.7481 3074.2918 3091.2890 3109.2374 3112.6159 3118.6573 3202.1480 3517.6558 3675.6905 2.6179 4.2727 3.4531 3.8450 3.7722 2.2435 2.1187 2.1242 2.6279 3.1278 3.4285 3.9473 5.0363 4.7165 1.1740 1.1259 3.5716 2.5856 4.0097 3.0153 2.6294 3.0956 3.2240 4.5127 6.1063 2.4444 1.6901 1.8490 2.7427 2.2419 2.1784 2.4664 2.1909 4.3228 2.5930 3.9304 1.2226 1.1756 3.4812 4.5397 1.4736 1.5358 1.6394 1.6506 1.5355 1.7054 3.2444 1.5061 2.0299 1.7365 2.6209 2.2313 1.3536 2.3949 2.8201 2.2161 1.4618 1.4472 2.1317 2.1250 1.8265 2.2654 1.7195 1.5508 1.3940 1.4628 1.7084 1.4987 1.3826 1.1664 1.2302 1.2199 1.5050 1.9553 1.5165 1.3511 2.5989 1.2203 1.2421 6.0324 3.0108 1.2848 2.3887 1.1290 1.0794 1.1693 1.0683 1.0589 1.0599 1.0480 1.0787 1.0856 2.3459 5.6243 3.5231 2.7150 4.7528 1.0651 1.0570 1.0356 1.0376 1.0601 1.0596 1.0631 1.0998 1.0972 1.1034 1.1013 1.0995 1.1009 1.0965 1.0993 1.1018 1.0605 1.0911 1.0946 1.0910 1.1148 1.0444 1.1046 0.0006 0.0017 0.0033 0.0062 0.0081 0.0063 0.0071 0.0079 0.0114 0.0258 0.0364 0.0511 0.0933 0.1014 0.0345 0.0365 0.1364 0.1029 0.1836 0.1391 0.1280 0.1859 0.2506 0.4171 0.6159 0.2625 0.2554 0.2865 0.4340 0.3984 0.4608 0.5259 0.5025 1.0381 0.6537 1.2395 0.3940 0.3843 1.1873 1.6298 0.6374 0.6786 0.7371 0.7484 0.7483 0.8416 1.6170 0.7569 1.0859 0.9512 1.4775 1.2873 0.8157 1.5486 1.8300 1.4519 0.9851 1.0067 1.5041 1.5029 1.4013 1.7539 1.4740 1.3528 1.2249 1.2892 1.5459 1.4084 1.3316 1.1266 1.1937 1.1854 1.4728 2.0414 1.5933 1.4262 2.7611 1.3847 1.4142 6.8961 3.5363 1.5486 2.9475 1.4291 1.3709 1.4883 1.3662 1.3592 1.3607 1.3491 1.4023 1.4169 3.4188 8.2664 5.3753 4.2062 7.7336 5.4648 5.4908 5.3870 5.4046 5.5462 5.5465 5.5942 5.8801 5.9312 6.0054 6.0568 6.1058 6.1155 6.0913 6.1193 6.1354 5.9710 6.2148 6.2481 6.2519 6.7346 7.6139 8.7928 0.0387 0.2227 0.0279 1.9615 3.6714 2.1705 1.1247 0.7616 0.3754 3.1365 4.1172 3.2509 3.2975 0.2454 0.1103 0.1290 2.3818 0.3052 0.6671 0.6471 0.6651 5.2486 2.6324 1.8840 3.2100 1.4221 93.6509 71.4173 22.7161 19.2999 18.1368 11.6050 50.5791 0.7699 11.0419 3.7541 9.0865 2.9987 3.3357 15.9598 5.0703 11.4099 7.9020 0.3174 9.4145 5.4780 5.3232 1.2359 135.2985 44.8197 20.0586 5.1598 12.9907 1.7009 0.2774 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