Gaussian 09 GINC-KIMIK2072 CBGUSER 000257389 EM64L-G09RevD.01 23-Feb-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 234.1466999999999 0 1 AuxInfo=1/0/N:16,18,14,17,10,8,9,13,11,12,15,7,6,4,5,1,2,3/E:(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s6s9;s10;s3s4s5;s14;s6;s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6089.inp" -scrdir="/scratch/" chk=000257389.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 14 16 16 16 17 17 17 18 18 18 11 12 15 11 15 29 12 15 30 13 17 31 8 9 11 12 10 19 20 13 21 22 14 23 24 25 26 16 27 28 32 33 34 18 35 36 37 38 39 1.2093 1.21 1.2106 1.4229 1.4202 1.0342 1.4247 1.4192 1.0344 1.4942 1.4976 1.0256 1.5474 1.5495 1.5358 1.531 1.5331 1.1109 1.1109 1.5378 1.1128 1.1123 1.5361 1.1078 1.1081 1.1106 1.1171 1.5263 1.1082 1.1082 1.0963 1.0963 1.0964 1.5273 1.1145 1.1121 1.0952 1.0992 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 12 12 15 13 13 17 8 8 8 9 9 11 7 7 7 10 10 19 7 7 7 13 13 21 8 8 8 14 14 23 1 1 4 2 2 5 6 6 6 9 9 25 10 10 10 16 16 27 3 3 4 14 14 14 32 32 33 6 6 6 18 18 35 17 17 17 37 37 38 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 29 29 15 30 30 17 31 31 9 11 12 11 12 12 10 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 4 7 7 5 7 7 9 25 26 25 26 26 16 27 28 27 28 28 4 5 5 32 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 126.1466 117.4709 116.3817 126.3291 117.335 116.3345 111.8781 109.7739 109.9444 112.2536 107.2745 107.7363 105.2806 108.5326 115.8624 113.1436 108.9164 108.7336 109.733 109.9579 106.106 114.3706 109.698 108.7436 108.722 109.5649 105.3568 110.8834 110.5451 110.5471 109.3719 109.306 106.0632 117.6897 124.1921 118.1138 117.1951 124.8163 117.9885 107.3006 113.3899 108.9953 110.6277 110.1292 106.393 111.4889 109.9532 109.9292 109.668 109.6695 105.9824 122.1949 122.3212 115.4831 111.7668 111.775 111.1173 107.4055 107.2591 107.268 109.8986 107.1306 113.061 109.9217 109.95 106.7702 112.3119 111.123 110.9254 107.3671 107.5677 107.3143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 29 29 11 11 29 29 15 15 30 30 12 12 30 30 17 17 17 31 31 31 13 13 13 31 31 31 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 10 10 10 27 27 27 28 28 28 6 6 6 35 35 35 36 36 36 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 9 25 26 9 25 26 18 35 36 18 35 36 10 19 20 10 19 20 10 19 20 13 21 22 13 21 22 13 21 22 1 4 1 4 1 4 2 5 2 5 2 5 14 23 24 14 23 24 14 23 24 6 25 26 6 25 26 6 25 26 16 27 28 16 27 28 16 27 28 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 -179.8446 -0.5718 -0.1839 179.089 179.55 -0.776 -0.114 179.56 -177.7372 2.1304 1.8117 -178.3206 179.6182 -0.0554 0.0652 -179.6083 165.9149 -71.6226 46.6777 -71.7428 50.7197 169.02 167.9532 -72.6563 44.6903 45.7083 165.0988 -77.5546 -176.2225 61.4586 -53.7477 -61.043 176.6381 61.4317 64.3426 -57.9763 -173.1826 -56.3802 -178.823 66.4354 -172.765 64.7922 -49.9494 62.5881 -59.8547 -174.5963 -57.8763 122.9022 61.8655 -117.3561 -178.2266 2.5518 56.5057 -123.3509 -65.2683 114.8751 176.6061 -3.2505 -178.8341 -57.3592 59.7729 -56.9719 64.5031 -178.3649 59.3756 -179.1495 -62.0175 -171.9184 63.92 -53.412 -48.9461 -173.1077 69.5603 65.7122 -58.4494 -175.7814 -179.8247 58.3226 -57.9866 58.0137 -63.839 179.8518 -57.7047 -179.5574 64.1334 60.2343 -60.1869 -179.9847 -177.7482 61.8306 -57.9672 -61.7539 177.8249 58.027 -67.8054 52.4881 171.7827 174.5247 -65.1818 54.1129 57.2638 177.5573 -63.1481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10025 LenP2D= 32031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.66D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00243 0.00288 0.00291 0.00321 0.00359 0.00392 0.00418 0.00426 0.00534 0.01083 0.01397 0.01407 0.01410 0.01872 0.02850 0.03345 0.03510 0.03534 0.03568 0.03903 0.04152 0.04176 0.04325 0.04711 0.04747 0.04803 0.04826 0.04854 0.05317 0.05457 0.05506 0.05551 0.05561 0.05589 0.06259 0.08206 0.08241 0.08351 0.08553 0.08822 0.08964 0.09019 0.11602 0.12103 0.12219 0.12371 0.12414 0.12558 0.12677 0.14701 0.15696 0.15938 0.15948 0.15989 0.15998 0.16000 0.16004 0.16040 0.17145 0.21505 0.21827 0.21927 0.21937 0.22417 0.22863 0.23097 0.23219 0.24103 0.24979 0.25156 0.25975 0.27104 0.28321 0.28658 0.28866 0.28961 0.29428 0.29504 0.29776 0.30747 0.31639 0.32108 0.32295 0.32350 0.32380 0.32448 0.32523 0.32610 0.32789 0.32798 0.32830 0.32987 0.33124 0.33783 0.34086 0.34095 0.34119 0.34167 0.34372 0.35900 0.38707 0.39331 0.41208 0.42147 0.42363 0.42726 0.43832 0.79803 0.99346 1.00038 RFO step: Lambda=-7.98821629D-09. 1 2 0.00036500 0.00000018 0.00000007 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.37700 2.37868 2.37248 2.66098 2.65691 1.93782 2.66372 2.65668 1.93795 2.79487 2.79941 1.94833 2.94586 2.99764 2.91173 2.90393 2.91907 2.08645 2.09013 2.91674 2.09259 2.09403 2.92166 2.09662 2.09528 2.10976 2.08830 2.91676 2.09564 2.09550 2.09054 2.09074 2.08866 2.90630 2.09307 2.11551 2.09246 2.08620 2.08777 2.22343 2.04144 2.01790 2.22451 2.03952 2.01713 2.00241 1.94866 1.93734 1.94504 1.90931 1.91586 1.81832 1.87964 1.99414 1.99194 1.88426 1.87870 1.90372 1.91372 1.88880 2.02520 1.91740 1.85113 1.87776 1.91607 1.87099 1.95586 1.91649 1.92040 1.89727 1.89992 1.87181 2.09302 2.14120 2.04731 2.08736 2.15043 2.04429 1.89809 1.97155 1.88475 1.92404 1.92335 1.86142 1.96754 1.90445 1.90522 1.91236 1.91276 1.85827 2.14438 2.14486 1.99380 1.93784 1.93679 1.94471 1.87950 1.88105 1.88126 1.93440 1.87997 1.96498 1.91302 1.91050 1.85880 1.94137 1.92589 1.93323 1.88611 1.87859 1.89702 3.07461 -0.12696 -0.03486 3.04675 -3.14154 -0.01754 -0.03170 3.09230 -3.01803 0.17261 0.05168 -3.04087 3.11694 -0.00706 0.04643 -3.07756 3.00109 -1.14014 0.91403 -1.05859 1.08337 3.13754 3.13868 -1.05187 0.99220 0.90943 3.00206 -1.23705 -3.06470 1.09892 -0.93640 -1.06338 3.10023 1.06491 1.13768 -0.98189 -3.01721 -0.98788 -3.12199 1.14461 -3.04486 1.10422 -0.91236 1.11435 -1.01976 -3.03634 -0.77469 2.42867 1.30672 -1.77310 -2.93022 0.27314 0.74768 -2.44488 -1.37282 1.71780 2.89968 -0.29289 -3.12785 -1.01748 1.03889 -1.01907 1.09130 -3.13551 1.04641 -3.12641 -1.07003 -3.03584 1.07700 -0.97300 -0.88094 -3.05128 1.18190 1.14955 -1.02079 -3.07080 3.13613 1.00722 -1.01708 1.01469 -1.11422 -3.13852 -1.01886 3.13541 1.11111 1.04921 -1.04050 -3.13702 -3.10953 1.08394 -1.01258 -1.07651 3.11697 1.02045 -1.08588 1.00725 3.10876 3.12454 -1.06551 1.03600 1.09179 -3.09826 -0.99675 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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0.00007 0.00005 0.00005 2.37697 2.37866 2.37246 2.66102 2.65693 1.93782 2.66374 2.65671 1.93795 2.79494 2.79945 1.94836 2.94589 2.99756 2.91175 2.90390 2.91911 2.08646 2.09011 2.91673 2.09260 2.09403 2.92167 2.09660 2.09528 2.10977 2.08830 2.91677 2.09564 2.09550 2.09054 2.09074 2.08866 2.90630 2.09306 2.11549 2.09245 2.08620 2.08777 2.22342 2.04147 2.01789 2.22452 2.03954 2.01710 2.00236 1.94855 1.93730 1.94501 1.90937 1.91582 1.81830 1.87965 1.99417 1.99195 1.88427 1.87867 1.90374 1.91370 1.88879 2.02519 1.91743 1.85110 1.87779 1.91605 1.87098 1.95588 1.91650 1.92042 1.89725 1.89989 1.87181 2.09301 2.14124 2.04728 2.08738 2.15042 2.04427 1.89807 1.97158 1.88475 1.92403 1.92338 1.86139 1.96757 1.90444 1.90521 1.91237 1.91276 1.85827 2.14439 2.14485 1.99380 1.93785 1.93679 1.94472 1.87950 1.88104 1.88125 1.93442 1.87989 1.96497 1.91302 1.91057 1.85880 1.94137 1.92585 1.93325 1.88611 1.87860 1.89703 3.07440 -0.12725 -0.03493 3.04661 -3.14146 -0.01743 -0.03176 3.09227 -3.01825 0.17239 0.05163 -3.04090 3.11712 -0.00690 0.04645 -3.07758 3.00157 -1.13966 0.91449 -1.05830 1.08366 3.13781 3.13873 -1.05186 0.99216 0.90971 3.00230 -1.23686 -3.06469 1.09887 -0.93643 -1.06339 3.10017 1.06487 1.13772 -0.98190 -3.01720 -0.98819 -3.12236 1.14426 -3.04520 1.10381 -0.91275 1.11398 -1.02020 -3.03676 -0.77455 2.42889 1.30684 -1.77290 -2.93008 0.27335 0.74764 -2.44493 -1.37281 1.71780 2.89970 -0.29288 -3.12795 -1.01759 1.03881 -1.01913 1.09124 -3.13555 1.04634 -3.12648 -1.07008 -3.03627 1.07655 -0.97343 -0.88130 -3.05167 1.18153 1.14918 -1.02119 -3.07117 3.13611 1.00719 -1.01710 1.01466 -1.11426 -3.13855 -1.01887 3.13539 1.11111 1.04923 -1.04049 -3.13700 -3.10951 1.08396 -1.01255 -1.07648 3.11699 1.02048 -1.08585 1.00725 3.10876 3.12465 -1.06543 1.03608 1.09187 -3.09821 -0.99670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.002301 0.000365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.572052e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 13 13 14 14 14 16 16 16 17 17 17 18 18 18 11 12 15 11 15 29 12 15 30 13 17 31 8 9 11 12 10 19 20 13 21 22 14 23 24 25 26 16 27 28 32 33 34 18 35 36 37 38 39 1.2579 1.2587 1.2555 1.4081 1.406 1.0255 1.4096 1.4059 1.0255 1.479 1.4814 1.031 1.5589 1.5863 1.5408 1.5367 1.5447 1.1041 1.106 1.5435 1.1074 1.1081 1.5461 1.1095 1.1088 1.1164 1.1051 1.5435 1.109 1.1089 1.1063 1.1064 1.1053 1.5379 1.1076 1.1195 1.1073 1.104 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 12 12 15 13 13 17 8 8 8 9 9 11 7 7 7 10 10 19 7 7 7 13 13 21 8 8 8 14 14 23 1 1 4 2 2 5 6 6 6 9 9 25 10 10 10 16 16 27 3 3 4 14 14 14 32 32 33 6 6 6 18 18 35 17 17 17 37 37 38 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 29 29 15 30 30 17 31 31 9 11 12 11 12 12 10 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 4 7 7 5 7 7 9 25 26 25 26 26 16 27 28 27 28 28 4 5 5 32 33 34 33 34 34 18 35 36 35 36 36 37 38 39 38 39 39 127.3934 116.966 115.6174 127.4548 116.856 115.5729 114.7297 111.6499 111.0015 111.4425 109.3956 109.7708 104.1823 107.6954 114.2559 114.13 107.96 107.6413 109.0751 109.6479 108.2203 116.0355 109.859 106.0618 107.5875 109.7828 107.1998 112.0625 109.8066 110.0308 108.7055 108.8574 107.2466 119.9213 122.6819 117.3024 119.5968 123.2103 117.1291 108.7523 112.9617 107.9885 110.2391 110.2 106.6513 112.732 109.1169 109.1613 109.5704 109.5931 106.4709 122.864 122.8916 114.2363 111.0303 110.9697 111.4238 107.6872 107.7761 107.7883 110.8332 107.7141 112.5852 109.6078 109.4635 106.5014 111.2321 110.3456 110.7659 108.0661 107.6355 108.6915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 29 29 11 11 29 29 15 15 30 30 12 12 30 30 17 17 17 31 31 31 13 13 13 31 31 31 9 9 9 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 9 9 12 12 8 8 9 9 11 11 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 10 10 10 27 27 27 28 28 28 6 6 6 35 35 35 36 36 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 11 11 11 11 15 15 15 15 12 12 12 12 15 15 15 15 13 13 13 13 13 13 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 1 7 1 7 3 5 3 5 2 7 2 7 3 4 3 4 9 25 26 9 25 26 18 35 36 18 35 36 10 19 20 10 19 20 10 19 20 13 21 22 13 21 22 13 21 22 1 4 1 4 1 4 2 5 2 5 2 5 14 23 24 14 23 24 14 23 24 6 25 26 6 25 26 6 25 26 16 27 28 16 27 28 16 27 28 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 176.1624 -7.2742 -1.9973 174.5662 -179.9972 -1.0052 -1.8162 177.1757 -172.9204 9.8897 2.9611 -174.2288 178.5872 -0.4044 2.6605 -176.3311 171.9497 -65.325 52.3702 -60.6525 62.0728 179.7681 179.8333 -60.2677 56.849 52.1063 172.0053 -70.878 -175.5942 62.9632 -53.6517 -60.9274 177.63 61.0151 65.1843 -56.2583 -172.8732 -56.6016 -178.877 65.5816 -174.4576 63.267 -52.2745 63.8473 -58.4281 -173.9695 -44.3865 139.1524 74.8698 -101.5913 -167.889 15.6499 42.8391 -140.0814 -78.657 98.4224 166.1392 -16.7814 -179.2127 -58.2973 59.5243 -58.3884 62.5269 -179.6515 59.9546 -179.1301 -61.3085 -173.9408 61.7075 -55.749 -50.4739 -174.8256 67.7179 65.8646 -58.4871 -175.9436 179.6872 57.7093 -58.2744 58.1376 -63.8403 -179.8241 -58.3763 179.6458 63.662 60.1152 -59.6165 -179.7379 -178.1632 62.1051 -58.0163 -61.6793 178.589 58.4676 -62.2164 57.7111 178.1188 179.023 -61.0495 59.3582 62.5552 -177.5173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.1466999999999 AuxInfo=1/0/N:16,18,14,17,10,8,9,13,11,12,15,7,6,4,5,1,2,3/E:(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s6s9;s10;s3s4s5;s14;s6;s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817653 0.000000 4.560418 4.556893 0.000000 2.255279 4.081550 2.305285 0.000000 4.078088 2.251584 2.305831 2.401144 0.000000 5.236119 4.240529 7.236846 5.868493 5.432269 0.000000 2.430760 2.433855 4.202097 2.538321 2.533956 3.858371 0.000000 2.960956 2.965968 5.273753 3.588877 3.595560 4.483696 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3.100115 4.728861 5.430371 1.781765 0.000000 5.278062 4.391355 7.597263 6.091787 5.757203 6.688412 4.241665 2.782477 5.267594 2.177880 5.073077 4.607595 5.300996 1.108964 6.471867 2.181477 7.322464 8.786767 2.545445 3.129599 6.251591 5.471509 2.522278 3.088654 4.577301 5.363458 0.000000 4.404542 5.296619 7.635304 5.768399 6.139344 6.907582 4.253641 2.787649 5.241207 2.178404 4.620594 5.101087 5.626096 1.108893 6.505750 2.181717 7.774431 9.116569 3.110451 2.574543 6.239998 5.107702 3.088224 2.523608 4.928145 5.991941 1.776729 0.000000 2.507005 5.117972 2.534140 1.025452 3.279302 6.450248 3.443435 4.533227 4.168631 4.679971 2.084214 3.869125 5.656823 6.116170 2.067619 6.748815 7.847758 8.764984 5.469774 4.774546 3.915063 4.271436 4.808811 4.023398 6.192983 5.898188 6.835990 6.313383 0.000000 5.118863 2.501537 2.534020 3.278786 1.025521 5.795779 3.438123 4.540521 4.207457 4.745359 3.867112 2.084389 4.805669 6.159866 2.067074 6.823867 6.657650 7.826232 4.738619 5.479493 3.924806 5.164559 4.078403 4.935012 5.463912 4.214085 6.305004 6.889431 4.108050 0.000000 5.225164 5.217631 7.360394 5.886766 5.853282 1.031014 4.216530 4.726427 2.688897 6.267621 5.001777 4.979956 2.091772 7.066575 6.327142 8.572669 2.086203 2.653819 4.554849 4.495342 2.895408 2.551634 6.712397 6.684300 2.513733 2.979972 6.934912 6.912541 6.538282 6.493945 0.000000 5.232172 6.073391 7.407203 5.984958 6.390074 8.790429 5.349118 4.275584 6.744418 2.841365 5.315769 5.785678 7.399621 2.198110 6.544011 1.106268 9.749065 11.146214 4.794347 4.467802 7.537568 6.780450 3.161063 2.611577 6.932923 7.549767 3.108039 2.545777 6.352648 6.995961 8.915216 0.000000 5.985552 5.292999 7.360655 6.292656 6.015284 8.615389 5.334784 4.268787 6.761053 2.836575 5.710272 5.347594 7.151098 2.197423 6.503343 1.106374 9.388248 10.874267 4.444117 4.808532 7.542603 7.056590 2.601579 3.158717 6.684592 7.055106 2.547401 3.107821 6.868787 6.411333 8.930046 1.786507 0.000000 6.419995 6.452616 8.713613 7.288996 7.330603 9.062367 6.110089 4.760235 7.358182 3.535757 6.452889 6.481527 7.671584 2.202321 7.758046 1.105271 9.801768 11.241318 4.906065 4.932959 8.279361 7.427245 3.805743 3.811601 6.999547 7.771625 2.527398 2.530559 7.800189 7.858549 9.219307 1.786629 1.786853 0.000000 7.142206 4.716969 7.845184 7.072068 5.970522 2.102320 5.212038 5.719132 4.077189 7.094750 6.459841 5.121062 2.729726 7.863564 6.929954 9.275437 1.107603 2.176086 5.091695 5.996762 4.117088 4.683139 7.124395 7.806697 3.215733 2.439437 7.403311 8.062944 7.938867 6.175873 2.972862 9.862599 9.325362 9.905069 0.000000 7.066648 5.359178 8.766100 7.554911 6.811171 2.172912 5.400573 5.502843 4.237062 6.939830 6.646528 5.717027 2.784860 7.431255 7.703853 8.923568 1.119480 2.183090 4.813490 5.508247 4.636983 4.502846 7.198138 7.686278 2.688819 3.015053 6.918129 7.426401 8.390467 7.205225 2.558362 9.543891 9.150220 9.407906 1.784489 0.000000 7.726412 7.146415 9.497656 8.280966 7.989881 2.780314 6.633291 7.068150 5.120730 8.606372 7.492478 7.160879 4.167594 9.263697 8.565669 10.793440 2.196541 1.107283 6.682812 6.852818 5.145965 5.064649 8.986353 9.124498 4.444145 4.680335 8.953837 9.096431 8.920841 8.456075 2.516557 11.241789 11.124050 11.342751 3.105869 2.553496 0.000000 7.804439 6.666812 8.657733 7.848820 7.283160 2.730021 6.480562 7.234568 4.993409 8.726950 7.332852 6.689108 4.128024 9.607235 7.878932 11.078570 2.182810 1.103971 6.878365 7.251667 4.690564 5.235026 8.919785 9.224651 4.775994 4.322248 9.323861 9.619072 8.506304 7.591824 2.950776 11.508720 11.258801 11.749907 2.524778 3.103974 1.789693 0.000000 8.798002 7.186882 9.940691 9.033783 8.277448 3.446367 7.281317 7.721407 5.893175 9.199587 8.350566 7.465839 4.669087 9.844941 9.062608 11.334944 2.188769 1.104798 7.145702 7.723607 5.870638 6.134686 9.397210 9.853821 4.974160 4.783920 9.381645 9.841128 9.780696 8.547144 3.689009 11.902329 11.521164 11.874385 2.520572 2.509845 1.785467 1.794733 0.000000 0.4273184 0.2432454 0.1891960 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= 213 213 214 215 215 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 11325 NPrTT= 57057 LenC2= 9978 LenP2D= 31776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 212 212 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -858.202595981341 -858.342967201339 -0.140371219997 -858.527785684678 -0.184818483340 -857.488039439050 1.039746245628 -858.662452382436 -1.174412943386 -858.728912583559 -0.066460201123 -858.740495073380 -0.011582489821 -858.741037336968 -0.000542263588 -858.741059420934 -0.000022083966 -858.741063207071 -0.000003786137 -858.741080744540 -0.000017537469 -858.741081053234 -0.000000308694 -858.741080986594 0.000000066640 -858.741081193793 -0.000000207199 -858.741081209626 -0.000000015833 -858.741081209902 -0.000000000276 -858.741081210068 -0.000000000165 -858.741081210069 -0.000000000002 -858.741081210 18 8.552453277063e+02 -4.794390868855e+03 1.684946888415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88248925e-01 -9.18300396e-01 4.95745929e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000660665 -0.025069348 0.068806074 -0.034810236 -0.037821858 -0.052643085 0.034247938 0.055547412 -0.017182961 -0.006468662 -0.003847179 -0.013033045 0.001562133 -0.000587619 0.014904488 0.002547230 -0.009612458 -0.015387695 0.004329540 0.002624856 0.002664712 -0.004745487 -0.009256743 0.001270103 -0.008574522 0.002489331 0.004181034 -0.000837770 -0.001980055 0.001011742 0.007859310 0.031634803 -0.059020203 0.038170222 0.042773954 0.037057739 -0.006772188 0.011074125 -0.002936318 -0.000338297 -0.000681456 0.000082247 -0.029075306 -0.047801955 0.015380030 0.004155687 -0.005345651 -0.000659139 0.003529641 0.010369907 0.001414585 -0.003817757 0.003385526 -0.002439788 0.003046115 0.003251013 0.000367060 0.001028954 0.003000680 -0.001143799 -0.001015970 -0.003714589 -0.002144296 0.002846394 -0.000667889 -0.002898456 -0.000421295 -0.000791833 -0.001688351 0.000259500 -0.000605878 0.001347388 -0.001087303 -0.002629151 0.000909659 -0.003145487 -0.000900661 0.009263516 -0.000837089 0.000907632 -0.000667204 -0.000339308 0.000979583 0.000825981 -0.004377656 -0.003675105 -0.005538268 0.000186981 -0.002686652 0.007590249 -0.001777574 -0.001209640 0.006232310 0.003005696 0.003574287 0.004506939 0.000020896 0.002835269 -0.005942524 0.002407828 -0.005818760 -0.000250367 -0.000223329 -0.002868480 0.003254700 0.001000731 -0.003139813 0.000312207 0.000744296 -0.005470354 0.005541979 0.001343749 0.004136112 0.000416395 -0.004288272 -0.002401362 -0.003765639 0.068806074 0.015997252 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.756596171247 -858.756603581690 -0.000007410443 -858.756603284926 0.000000296764 -858.756603628149 -0.000000343222 -858.756603634488 -0.000000006340 -858.756603635462 -0.000000000974 -858.756603635806 -0.000000000344 -858.756603635814 -0.000000000007 -858.756603636 8 8.546420479066e+02 -4.765440511098e+03 1.670760727494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 402653184 MDV= 96116160 LenX= 96116160 LenY= 96066435 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.778790 -18.777027 -18.776355 -14.075855 -14.075526 -13.983052 -10.075080 -10.043758 -10.043496 -9.962512 -9.925312 -9.923486 -9.920824 -9.908727 -9.896848 -9.894311 -9.886196 -9.882708 -1.016620 -0.988995 -0.987093 -0.901757 -0.865181 -0.825730 -0.773712 -0.717992 -0.688809 -0.656798 -0.647574 -0.628294 -0.615640 -0.583775 -0.566302 -0.547977 -0.531488 -0.522738 -0.516666 -0.470244 -0.456630 -0.440269 -0.425245 -0.422889 -0.409907 -0.408085 -0.401009 -0.391726 -0.390564 -0.386413 -0.381596 -0.373888 -0.367795 -0.354554 -0.342797 -0.337515 -0.328453 -0.324016 -0.314620 -0.309871 -0.308562 -0.301281 -0.293770 -0.284069 -0.283175 -0.272287 -0.269125 -0.267328 -0.250885 -0.228104 -0.172050 -0.099817 -0.065455 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1.15918 0.83104 0.83229 0.72304 1.12198 0.99935 1.00301 0.40150 0.09557 0.20955 1.15937 0.83099 0.83362 0.76794 0.89421 1.21623 0.92879 0.08074 0.46334 0.10742 1.17433 0.81384 0.72336 0.57892 0.87030 0.89358 0.83682 0.02623 0.03861 -0.06959 1.17428 0.81416 0.72131 0.68556 0.88734 0.83006 0.94527 0.10189 0.09229 0.21295 1.17433 0.81403 0.72433 0.67216 0.81313 0.92371 0.90729 0.05133 0.19696 0.16987 1.17428 0.81419 0.72145 0.63925 0.86159 0.87950 0.91970 0.08239 0.10438 0.16146 1.17457 0.81387 0.79058 0.28345 0.76380 0.82731 0.87602 0.15813 0.08858 0.08476 1.17457 0.81391 0.79045 0.29279 0.73199 0.81935 0.91566 0.15206 0.05005 0.10670 1.17431 0.81422 0.72846 0.64453 0.79694 0.91207 0.92557 0.01795 0.20468 0.18391 1.17430 0.81428 0.72361 0.61620 0.87065 0.86346 0.91742 0.07236 0.11728 0.18891 1.17446 0.81445 0.79642 0.12937 0.79347 0.86319 0.84678 0.14887 0.07363 0.20689 1.17426 0.81436 0.72457 0.68702 0.86807 0.91828 0.91461 0.14340 0.22919 0.22576 1.17435 0.81433 0.73276 0.60520 0.82329 0.90855 0.89019 0.03288 0.18402 0.16187 1.17425 0.81435 0.72520 0.68459 0.87667 0.92487 0.90542 0.15347 0.22480 0.20510 0.51141 0.25040 0.51004 0.26434 0.51012 0.25068 0.51032 0.24958 0.51359 0.28447 0.51383 0.27894 0.51515 0.27975 0.51358 0.23468 0.51374 0.28706 0.51376 0.28625 0.48025 0.15327 0.48021 0.15383 0.50675 0.25250 0.51074 0.27664 0.51075 0.27711 0.51122 0.27024 0.51604 0.26842 0.51354 0.30581 0.51047 0.28692 0.50878 0.25880 0.50973 0.27617 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.212101 -0.218435 -0.220139 -0.370550 -0.376516 -0.282647 0.113585 -0.465117 -0.447136 -0.358187 0.138940 0.152474 -0.402650 -0.358460 0.152460 -0.699519 -0.327424 -0.688711 0.238196 0.225616 0.239198 0.240101 0.201938 0.207231 0.205100 0.251738 0.199200 0.199997 0.366485 0.365957 0.240756 0.212621 0.212140 0.218549 0.215537 0.180654 0.202607 0.232412 0.214099 0.00000 -4.60310565e-01 -7.25610403e-01 1.48751934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1700 -1.8443 0.3781 2.2166 -105.6170 -116.9734 -116.0537 0.1079 -2.8814 -0.0022 7.2644 -4.0920 -3.1723 0.1079 -2.8814 -0.0022 -5.4189 -23.1747 -11.5332 -13.5427 -12.0406 2.9395 -3.6871 32.4462 15.5891 13.7104 -4936.0227 -2718.7683 -875.0515 131.2884 98.1763 -97.4026 59.8906 9.6667 -45.0478 -1284.4400 -950.7886 -486.2115 11.0314 66.0285 45.1409 0 -858.7566036 8.058E-9 7.358E-6 5.400885,-3.0423226,-2.3585624,0.0802471,-2.1422479,-0.0016307 C01 [X(C12H21N3O3)] -0.4603106 -0.7256104 0.1487519 @ 0.000001849 0.000010570 -0.000012241 -0.000006414 -0.000004920 0.000005082 -0.000010055 -0.000013560 -0.000003255 -0.000001546 0.000014017 0.000002822 -0.000002703 -0.000007680 -0.000007705 -0.000013912 0.000021696 -0.000002696 -0.000018174 0.000018709 -0.000000662 -0.000011293 -0.000007999 -0.000002875 0.000014164 -0.000004976 -0.000008402 0.000001648 0.000005146 -0.000000879 -0.000001580 -0.000015736 0.000022002 -0.000003677 -0.000014364 -0.000005937 0.000020972 -0.000003906 -0.000001013 0.000006666 0.000000346 -0.000000031 0.000013377 0.000025948 -0.000004885 -0.000000697 0.000001840 0.000002071 -0.000013806 -0.000016911 0.000001511 -0.000001763 -0.000001627 0.000003814 -0.000003810 -0.000002122 0.000000915 0.000002045 0.000005574 -0.000003913 -0.000000230 0.000004260 0.000000493 0.000001565 0.000000388 -0.000000028 0.000000675 -0.000003267 0.000001328 0.000002464 -0.000000298 -0.000000706 0.000005904 -0.000005330 -0.000002706 -0.000001491 -0.000002473 -0.000000389 0.000000676 0.000001224 0.000002199 0.000001478 0.000003525 0.000002341 -0.000002935 0.000003363 -0.000007964 -0.000000331 -0.000000633 0.000000666 0.000005598 -0.000005108 0.000010361 0.000002203 0.000002207 0.000001014 0.000000860 0.000000509 -0.000000744 0.000003681 -0.000000334 0.000001519 0.000003605 -0.000001857 0.000004054 0.000004221 0.000001291 0.000001418 0.000001378 0.000000121 0.000001038 0.000002033 -0.000002782 0.000000357 -0.000002645 -0.000004851 0.000002023 234.1466999999999 AuxInfo=1/0/N:16,18,14,17,10,8,9,13,11,12,15,7,6,4,5,1,2,3/E:(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s6s9;s10;s3s4s5;s14;s6;s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000257389 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H21N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:16,18,14,17,10,8,9,13,11,12,15,7,6,4,5,1,2,3/E:(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s6s9;s10;s3s4s5;s14;s6;s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6880.inp" -scrdir="/scratch/" chk=000257389-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000075 0.000019 0.030090 0.009326 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.597094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.2811454361 222 516 222 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:16,18,14,17,10,8,9,13,11,12,15,7,6,4,5,1,2,3/E:(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s6s9;s10;s3s4s5;s14;s6;s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.851176 0.000000 4.646106 4.642280 0.000000 2.309117 4.096382 2.338519 0.000000 4.096678 2.307376 2.338714 2.361354 0.000000 5.374223 4.469837 6.935349 5.692041 5.266466 0.000000 2.459550 2.462672 4.237499 2.519395 2.514722 3.915998 0.000000 2.924558 2.928624 5.518074 3.718206 3.724962 4.521739 1.558880 0.000000 3.072676 3.178316 4.982967 3.367002 3.390750 2.457115 1.586283 2.598916 0.000000 3.398467 3.465466 5.580575 3.976540 4.025286 6.034839 2.604814 1.544708 3.999039 0.000000 1.257851 3.758969 3.657974 1.408130 2.842984 4.913261 1.540818 2.529733 2.467407 3.067505 0.000000 3.756907 1.258742 3.659804 2.844917 1.409582 4.385699 1.536696 2.532224 2.521824 3.116468 2.584758 0.000000 4.494682 3.168943 6.133514 4.789129 4.217008 1.478980 2.654795 3.137324 1.543474 4.615631 3.905813 3.119988 0.000000 4.557793 4.586246 7.100636 5.480464 5.513036 6.901427 3.973198 2.563317 5.160016 1.546075 4.485601 4.509512 5.509402 0.000000 3.635234 3.632906 1.255463 1.405978 1.405854 5.916808 2.983529 4.279209 3.826104 4.465071 2.522739 2.524597 5.002954 6.006073 0.000000 5.520482 5.575990 7.610403 6.227143 6.279826 8.379207 5.176787 3.945286 6.520471 2.572345 5.462342 5.504505 6.958340 1.543484 6.667800 0.000000 6.786553 5.131355 8.099465 7.040301 6.290979 1.481382 5.128236 5.547628 3.817635 7.019832 6.282014 5.362873 2.492986 7.727069 7.115977 9.207441 0.000000 7.778353 6.556054 9.054546 8.054158 7.471712 2.486024 6.388623 6.914432 4.931608 8.422771 7.367535 6.685538 3.839200 9.150705 8.162236 10.651034 1.537948 0.000000 3.963279 2.622089 6.145941 4.576934 4.082545 4.217046 2.170392 1.104102 2.831940 2.172536 3.475457 2.712802 2.785354 2.784974 4.915367 4.222676 4.994812 6.450459 0.000000 2.660050 3.950199 6.172809 4.111208 4.589656 4.534040 2.167605 1.106048 2.750773 2.181377 2.743414 3.471885 3.342780 2.807175 4.939085 4.244767 5.620528 6.874288 1.790544 0.000000 3.448150 3.511817 4.465759 3.183353 3.184508 2.594804 2.221700 3.553108 1.107350 4.814448 2.718829 2.744823 2.154396 6.102000 3.462142 7.380834 3.965808 4.875745 3.825524 3.775144 0.000000 2.682639 4.177586 5.582670 3.660269 4.267655 2.754179 2.171835 2.833179 1.108110 4.234794 2.563877 3.456470 2.183568 5.257883 4.445447 6.648686 4.176310 5.116836 3.236937 2.536896 1.783208 0.000000 4.070043 2.930037 5.190351 4.028944 3.541370 6.320555 2.845312 2.185981 4.332731 1.109481 3.438045 2.764486 4.858934 2.172908 4.164512 2.791619 7.221018 8.670542 2.525592 3.099164 5.011803 4.808186 0.000000 2.834955 4.168212 5.243137 3.513918 4.132921 6.548416 2.858067 2.188334 4.295274 1.108772 2.717185 3.525613 5.208807 2.174364 4.213623 2.795628 7.676792 9.001650 3.093641 2.530154 4.992061 4.382307 1.785993 0.000000 4.660879 3.461196 6.861193 5.329007 4.846456 2.173045 2.934130 2.819863 2.195672 4.288797 4.245183 3.568223 1.116436 4.899855 5.664395 6.404521 2.852136 4.251779 2.246999 2.882242 3.088851 2.520819 4.658611 5.001320 0.000000 5.090439 2.474341 5.920134 4.948891 3.830415 2.101921 2.883487 3.438378 2.186650 4.738398 4.275656 2.764277 1.105080 5.675672 4.855535 7.031705 2.672400 4.105436 2.920083 3.943219 2.542775 3.100115 4.728861 5.430372 1.781764 0.000000 5.278061 4.391355 7.597262 6.091786 5.757203 6.688412 4.241665 2.782477 5.267594 2.177881 5.073077 4.607595 5.300996 1.108964 6.471867 2.181477 7.322463 8.786767 2.545445 3.129598 6.251590 5.471509 2.522277 3.088654 4.577300 5.363458 0.000000 4.404541 5.296619 7.635303 5.768398 6.139344 6.907581 4.253641 2.787649 5.241207 2.178404 4.620593 5.101087 5.626096 1.108893 6.505751 2.181718 7.774430 9.116569 3.110450 2.574543 6.239998 5.107702 3.088224 2.523609 4.928144 5.991941 1.776729 0.000000 2.507005 5.117973 2.534140 1.025453 3.279302 6.450247 3.443435 4.533227 4.168632 4.679971 2.084215 3.869125 5.656823 6.116170 2.067619 6.748815 7.847758 8.764984 5.469775 4.774546 3.915063 4.271435 4.808811 4.023398 6.192983 5.898188 6.835989 6.313383 0.000000 5.118862 2.501537 2.534020 3.278786 1.025522 5.795778 3.438123 4.540522 4.207458 4.745358 3.867113 2.084389 4.805670 6.159866 2.067074 6.823867 6.657651 7.826232 4.738619 5.479493 3.924806 5.164559 4.078403 4.935012 5.463911 4.214086 6.305004 6.889430 4.108050 0.000000 5.225164 5.217632 7.360394 5.886766 5.853282 1.031014 4.216531 4.726427 2.688897 6.267621 5.001777 4.979957 2.091772 7.066575 6.327142 8.572670 2.086203 2.653820 4.554849 4.495342 2.895408 2.551633 6.712397 6.684301 2.513734 2.979973 6.934912 6.912541 6.538282 6.493945 0.000000 5.232172 6.073391 7.407202 5.984958 6.390074 8.790429 5.349118 4.275585 6.744418 2.841365 5.315768 5.785678 7.399622 2.198110 6.544012 1.106268 9.749065 11.146215 4.794348 4.467802 7.537568 6.780451 3.161063 2.611577 6.932922 7.549767 3.108039 2.545777 6.352648 6.995961 8.915217 0.000000 5.985551 5.292999 7.360655 6.292656 6.015284 8.615388 5.334784 4.268787 6.761052 2.836576 5.710272 5.347594 7.151099 2.197422 6.503344 1.106373 9.388247 10.874267 4.444117 4.808531 7.542603 7.056590 2.601579 3.158717 6.684591 7.055106 2.547400 3.107821 6.868787 6.411333 8.930046 1.786507 0.000000 6.419994 6.452616 8.713612 7.288995 7.330603 9.062368 6.110089 4.760235 7.358182 3.535757 6.452889 6.481527 7.671585 2.202322 7.758046 1.105270 9.801768 11.241319 4.906065 4.932958 8.279361 7.427245 3.805743 3.811601 6.999547 7.771624 2.527398 2.530560 7.800189 7.858549 9.219307 1.786629 1.786852 0.000000 7.142206 4.716969 7.845184 7.072069 5.970522 2.102321 5.212039 5.719132 4.077189 7.094750 6.459841 5.121062 2.729725 7.863564 6.929954 9.275437 1.107604 2.176086 5.091695 5.996763 4.117089 4.683139 7.124395 7.806697 3.215733 2.439437 7.403311 8.062944 7.938867 6.175874 2.972863 9.862600 9.325362 9.905069 0.000000 7.066648 5.359178 8.766100 7.554911 6.811171 2.172912 5.400574 5.502843 4.237062 6.939830 6.646528 5.717028 2.784860 7.431255 7.703853 8.923569 1.119479 2.183089 4.813490 5.508248 4.636983 4.502846 7.198138 7.686278 2.688819 3.015053 6.918130 7.426401 8.390467 7.205225 2.558362 9.543892 9.150220 9.407906 1.784489 0.000000 7.726411 7.146414 9.497656 8.280966 7.989880 2.780314 6.633291 7.068149 5.120729 8.606372 7.492478 7.160879 4.167593 9.263697 8.565668 10.793440 2.196541 1.107283 6.682812 6.852818 5.145964 5.064648 8.986352 9.124498 4.444145 4.680335 8.953837 9.096430 8.920840 8.456075 2.516556 11.241789 11.124050 11.342751 3.105868 2.553495 0.000000 7.804439 6.666812 8.657733 7.848820 7.283160 2.730021 6.480562 7.234568 4.993409 8.726950 7.332852 6.689108 4.128023 9.607235 7.878932 11.078570 2.182810 1.103971 6.878364 7.251668 4.690564 5.235026 8.919784 9.224651 4.775994 4.322248 9.323861 9.619071 8.506304 7.591825 2.950776 11.508720 11.258801 11.749908 2.524778 3.103973 1.789693 0.000000 8.798002 7.186882 9.940691 9.033783 8.277448 3.446368 7.281317 7.721407 5.893175 9.199587 8.350566 7.465839 4.669087 9.844942 9.062608 11.334944 2.188769 1.104797 7.145703 7.723608 5.870638 6.134686 9.397210 9.853822 4.974161 4.783920 9.381646 9.841128 9.780696 8.547145 3.689009 11.902330 11.521164 11.874386 2.520572 2.509845 1.785467 1.794732 0.000000 C12H21N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:16,18,14,17,10,8,9,13,11,12,15,7,6,4,5,1,2,3/E:(9,10)(14,15)(16,17)/CRV:9.3,10.3,11.3,16.1,17.1,18.1/rA:39O1O1O1NNNCCCCC3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s4s7;s2s5s7;s6s9;s10;s3s4s5;s14;s6;s17;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4273184 0.2432454 0.1891960 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= 11325 NPrTT= 57057 LenC2= 9978 LenP2D= 31776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.72D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 211 211 213 213 213 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -858.204018588752 -858.322846724698 -0.118828135946 -858.516436694834 -0.193589970136 -857.373705549017 1.142731145817 -858.679572433867 -1.305866884851 -858.729080965211 -0.049508531344 -858.755193634556 -0.026112669344 -858.756490688648 -0.001297054092 -858.756542257798 -0.000051569151 -858.756544358856 -0.000002101057 -858.756614733184 -0.000070374328 -858.756614591345 0.000000141839 -858.756614912241 -0.000000320896 -858.756615192548 -0.000000280308 -858.756615217765 -0.000000025217 -858.756615218917 -0.000000001152 -858.756615219104 -0.000000000186 -858.756615219073 0.000000000030 -858.756615219 18 8.546420216271e+02 -4.765440427854e+03 1.670760645571e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 402653184 MDV= 96115788 LenX= 96115788 LenY= 96066063 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923984. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.33D+02 8.47D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 8.87D+01 1.89D+00. 117 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.30D-01 6.74D-02. 117 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 1.18D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.80D-08 9.08D-06. 5 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 9.17D-13 1.03D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.80D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 539 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.032 12.475 171.051 4.740 -2.893 142.941 227.115 38.826 309.215 18.461 -10.291 285.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2769S 2018-02-23T05:41:12.000+01:00 -18.77879 -18.77703 -18.77635 -14.07586 -14.07553 -13.98305 -10.07508 -10.04376 -10.04350 -9.96251 -9.92531 -9.92348 -9.92082 -9.90873 -9.89685 -9.89431 -9.88620 -9.88271 -1.01662 -0.98900 -0.98709 -0.90176 -0.86518 -0.82573 -0.77371 -0.71799 -0.68881 -0.65680 -0.64757 -0.62830 -0.61564 -0.58378 -0.56630 -0.54798 -0.53149 -0.52274 -0.51667 -0.47024 -0.45663 -0.44027 -0.42524 -0.42289 -0.40991 -0.40809 -0.40101 -0.39173 -0.39056 -0.38641 -0.38160 -0.37389 -0.36779 -0.35455 -0.34280 -0.33752 -0.32845 -0.32402 -0.31462 -0.30987 -0.30856 -0.30128 -0.29377 -0.28407 -0.28317 -0.27229 -0.26913 -0.26733 -0.25089 -0.22811 -0.17205 -0.09982 -0.06546 -0.01007 0.03786 0.06051 0.06325 0.07265 0.08145 0.08927 0.09932 0.10013 0.10511 0.11376 0.11592 0.12486 0.12788 0.12959 0.13741 0.14095 0.14909 0.15305 0.16053 0.16224 0.16487 0.17304 0.17565 0.17725 0.18156 0.18633 0.18916 0.19394 0.19551 0.19926 0.20893 0.21870 0.22151 0.22867 0.23300 0.24083 0.25702 0.26606 0.26969 0.27410 0.27854 0.28106 0.28504 0.28910 0.29853 0.30651 0.30906 0.31795 0.32378 0.33275 0.34614 0.35243 0.35673 0.36349 0.37896 0.38892 0.39744 0.40901 0.41773 0.42119 0.42399 0.44279 0.45531 0.46169 0.47912 0.48480 0.48868 0.49454 0.50196 0.51116 0.51573 0.53346 0.55462 0.56887 0.57562 0.59720 0.60839 0.63810 0.67093 0.69402 0.70473 0.71080 0.73448 0.75506 0.76559 0.77629 0.79236 0.80539 0.81999 0.82632 0.84329 0.84824 0.86856 0.87286 0.88558 0.88650 0.88903 0.93567 0.94401 0.95551 0.96250 0.98652 1.00523 1.00860 1.02185 1.03693 1.03753 1.04816 1.07443 1.08321 1.09459 1.11237 1.12031 1.12307 1.13946 1.14817 1.17186 1.18763 1.19480 1.21812 1.24337 1.25397 1.28044 1.31043 1.32729 1.40372 1.45135 1.50107 1.56899 1.61730 1.72009 1.75401 22.31693 22.41248 22.47149 22.52754 22.53365 22.59391 22.60531 22.62813 22.64522 22.66200 22.67255 22.68426 31.42921 31.45381 31.51383 41.50118 41.53935 41.55990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.212093 -0.218425 -0.220137 -0.370477 -0.376482 -0.282673 0.113508 -0.465007 -0.447124 -0.358202 0.138861 0.152483 -0.402625 -0.358479 0.152410 -0.699486 -0.327397 -0.688720 0.238190 0.225586 0.239196 0.240094 0.201938 0.207241 0.205093 0.251732 0.199206 0.199996 0.366486 0.365962 0.240757 0.212611 0.212133 0.218544 0.215532 0.180647 0.202608 0.232414 0.214100 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 O O O N N N C C C C C C C C C C C C -0.212093 -0.218425 -0.220137 -0.003991 -0.010520 -0.041916 0.113508 -0.001232 0.032167 0.050977 0.138861 0.152483 0.054199 0.040723 0.152410 -0.056198 0.068781 -0.039597 0.00000 -4.47102323e-01 -7.35627051e-01 1.39665726e-01 1.71032321e+02 1.24749189e+01 1.71050890e+02 4.73972035e+00 -2.89260079e+00 1.42940849e+02 -6.9527 -6.8533 -0.0009 -0.0008 -0.0006 7.8445 19.3440 34.5250 41.2618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2786 34.5087 41.1896 53.4450 58.5228 69.8904 87.0605 127.1572 128.3574 137.6718 140.3673 158.1242 174.5465 195.1042 225.4789 228.3475 236.4956 250.0826 288.8297 337.7004 358.0694 372.8037 393.2098 445.0424 463.8882 481.4553 509.0976 597.0166 628.1518 656.3862 677.4033 686.7886 727.9065 730.5351 752.4925 758.9219 774.6537 790.3732 790.9511 810.6554 884.5001 894.5977 905.3594 962.8036 969.1501 993.8533 1009.9174 1035.7118 1040.4614 1066.0840 1079.9245 1104.2449 1113.0637 1118.3379 1139.1992 1149.8915 1166.6757 1204.5862 1221.1673 1240.7217 1261.6586 1265.9183 1288.3632 1292.7847 1296.1054 1305.7143 1313.1364 1334.5027 1344.5516 1356.9374 1365.9087 1375.4762 1375.8369 1387.7099 1393.2417 1396.4033 1447.2838 1450.6323 1463.2706 1464.4910 1472.7750 1474.4868 1479.3744 1480.6757 1486.4719 1491.0176 1501.0561 1612.7193 1648.7435 1677.6524 2861.4546 2887.5982 2962.6743 2971.6953 2974.2718 2979.2060 2982.6045 3004.2207 3004.9147 3010.1592 3031.5056 3032.8060 3054.2574 3069.9887 3071.6184 3074.6984 3079.6637 3093.4686 3416.4626 3518.2038 3519.9410 7.7886 3.5898 2.7029 2.6287 1.7271 2.4555 3.8852 3.0358 3.0419 2.3668 4.6572 7.9309 3.9171 4.3183 3.0354 1.8900 1.4759 1.1589 2.5739 3.6362 10.7432 10.5905 3.5033 3.3788 4.6947 8.9634 4.0858 8.1274 3.9389 2.2709 1.5827 2.2856 2.6572 1.3772 3.4997 1.7991 1.4068 1.5340 1.3726 1.1105 1.7258 1.7934 1.7160 1.5413 3.8777 3.3710 3.1855 3.2315 1.9672 2.8271 2.3207 2.1521 2.3374 2.1545 2.1068 3.1351 2.8515 2.5703 1.4586 1.5062 1.2173 1.3220 1.2156 1.1863 1.5774 1.5030 1.3737 1.4644 1.3676 1.5443 8.4622 1.5255 2.0370 1.2582 1.2152 1.3695 1.0953 1.1586 1.0792 1.0758 1.0624 1.0692 1.0419 1.0527 1.0759 1.0874 1.0840 6.8161 8.4606 5.5387 1.0719 1.0707 1.0580 1.0595 1.0362 1.0375 1.0585 1.0868 1.0983 1.0602 1.1027 1.0909 1.1011 1.1010 1.0979 1.0992 1.1034 1.1002 1.0740 1.0757 1.0781 0.0017 0.0025 0.0027 0.0044 0.0035 0.0071 0.0174 0.0289 0.0295 0.0264 0.0541 0.1168 0.0703 0.0968 0.0909 0.0581 0.0486 0.0427 0.1265 0.2443 0.8116 0.8672 0.3191 0.3943 0.5952 1.2242 0.6239 1.7068 0.9157 0.5765 0.4279 0.6352 0.8295 0.4331 1.1676 0.6105 0.4974 0.5646 0.5059 0.4300 0.7955 0.8456 0.8287 0.8418 2.1459 1.9618 1.9143 2.0423 1.2548 1.8931 1.5946 1.5461 1.7062 1.5876 1.6109 2.4424 2.2868 2.1974 1.2815 1.3661 1.1417 1.2482 1.1888 1.1681 1.5613 1.5097 1.3956 1.5366 1.4566 1.6754 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