Gaussian 09 GINC-KIMIK2069 CBGUSER 000232249 EM64L-G09RevD.01 20-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 188.1411999999999 0 1 AuxInfo=1/0/N:14,10,12,11,13,9,8,7,6,15,5,4,3,2,1/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s4;s8;s9;s11;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21048.inp" -scrdir="/scratch/" chk=000232249.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 000232249 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 41 4 6 9 5 7 8 5 10 16 17 18 7 19 20 21 22 11 23 24 12 25 26 27 28 29 13 30 31 14 32 33 15 34 35 36 37 38 39 40 1.4357 0.9755 1.5092 1.5021 1.5016 1.4989 1.4992 1.5006 1.5531 1.5348 1.1215 1.1114 1.1103 1.5395 1.1117 1.1127 1.1106 1.112 1.5391 1.1105 1.1123 1.5395 1.1105 1.1132 1.094 1.098 1.0973 1.5307 1.1072 1.1097 1.5256 1.109 1.1073 1.531 1.1092 1.1063 1.0957 1.096 1.0962 1.1069 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 15 4 4 6 5 5 7 2 2 2 5 5 10 3 3 3 4 4 17 2 2 2 7 7 19 3 3 3 6 6 21 3 3 3 11 11 23 2 2 2 12 12 25 4 4 4 27 27 28 8 8 8 13 13 30 9 9 9 14 14 32 11 11 11 15 15 34 12 12 12 36 36 37 1 1 1 13 13 39 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 41 6 9 9 7 8 8 5 10 16 10 16 16 4 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 13 39 40 39 40 40 110.7213 109.606 112.4276 109.7512 109.013 110.751 111.329 108.7198 110.4472 111.245 108.4554 108.5611 109.3459 109.6538 112.8834 108.3184 109.5602 108.8362 107.4868 110.0872 108.0282 112.6096 109.2011 109.5167 107.3008 108.7446 108.5335 112.9391 109.4293 109.7779 107.3598 108.764 113.1792 108.7189 110.4674 109.1468 106.4722 108.8327 113.0004 109.3699 110.4075 108.9954 106.1453 111.3958 111.1883 111.5613 108.0828 107.6038 106.7958 111.07 110.1308 109.0741 110.3892 110.5272 105.4977 111.3018 109.2427 110.1989 110.3847 110.1106 105.4379 111.06 110.5001 110.4256 109.0556 110.1385 105.5097 111.8075 111.7258 111.0016 107.4982 107.3398 107.2268 110.6396 102.4535 108.9594 112.3451 112.3926 109.5647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 41 41 41 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 2 2 2 10 10 10 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 39 40 5 10 16 5 10 16 7 19 20 7 19 20 12 25 26 12 25 26 4 17 18 4 17 18 6 21 22 6 21 22 11 23 24 11 23 24 3 17 18 3 17 18 3 17 18 27 28 29 27 28 29 27 28 29 3 21 22 3 21 22 3 21 22 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 36 37 38 36 37 38 36 37 38 1 39 40 1 39 40 1 39 40 -60.0935 179.9573 63.9504 58.7367 177.6224 -60.7582 -178.9123 -60.0265 61.5929 -59.7931 -178.9556 62.7293 176.2747 57.1123 -61.2029 156.9167 -80.0578 37.9407 -80.8144 42.2111 160.2096 61.6988 -60.7549 -179.6564 -175.4844 62.0619 -56.8395 -61.3619 179.6744 60.7538 176.1684 57.2047 -61.7159 159.3156 -77.5099 40.5738 -79.222 43.9526 162.0363 -60.0792 64.3296 -178.4034 179.792 -55.7991 61.4679 61.0771 -174.5141 -57.2471 -174.848 -54.2228 64.8817 -55.8016 64.8236 -176.0719 62.4163 -176.9585 -57.854 60.7081 179.1084 -63.3068 179.152 -62.4476 55.1371 -63.6194 54.7809 172.3657 -175.8942 61.4989 -53.8333 59.3199 -63.287 -178.6191 -57.4215 179.9716 64.6394 -176.4607 -54.3134 61.0811 58.9718 -178.8809 -63.4864 -57.2506 64.8967 -179.7088 179.2956 58.1323 -58.2188 -58.247 -179.4103 64.2386 58.0839 -63.0794 -179.4305 -59.8746 60.6596 -179.7066 178.6413 -60.8245 58.8093 62.6345 -176.8313 -57.1975 -175.9892 -62.1623 61.9589 -53.9811 59.8457 -176.0331 61.3592 175.186 -60.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 8842 LenP2D= 28271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.10D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00173 0.00275 0.00329 0.00355 0.00359 0.00400 0.00431 0.00498 0.00720 0.00747 0.01181 0.01312 0.02307 0.02543 0.03545 0.03563 0.03632 0.03669 0.03934 0.04301 0.04431 0.04540 0.04742 0.04802 0.04825 0.04834 0.04916 0.05329 0.05381 0.05393 0.05436 0.05535 0.05541 0.05593 0.05656 0.05913 0.06138 0.06272 0.08036 0.08202 0.08286 0.08357 0.08815 0.08998 0.09180 0.09359 0.09459 0.09536 0.11016 0.11849 0.12102 0.12151 0.12334 0.12821 0.12920 0.13989 0.14404 0.15048 0.15750 0.15955 0.15975 0.16012 0.16027 0.16098 0.16360 0.16892 0.17427 0.19807 0.20524 0.21671 0.21907 0.22000 0.22135 0.23474 0.24979 0.26571 0.27341 0.28240 0.28700 0.28898 0.29008 0.29371 0.29693 0.30419 0.31312 0.31414 0.32016 0.32292 0.32329 0.32364 0.32380 0.32429 0.32488 0.32503 0.32541 0.32574 0.32587 0.32638 0.32678 0.32776 0.32872 0.32903 0.32951 0.33032 0.33207 0.33644 0.33818 0.33957 0.34152 0.34173 0.34295 0.34509 0.35279 0.37514 0.45026 0.52763 RFO step: Lambda=-6.22163531D-09. 1 2 0.00073035 0.00000038 0.00000032 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.78343 1.87238 2.83245 2.81084 2.81361 2.80067 2.79846 2.80290 2.92011 2.91583 2.11996 2.11963 2.09079 2.89988 2.08548 2.11775 2.08725 2.11847 2.91561 2.12278 2.09412 2.91838 2.12328 2.08684 2.08925 2.08890 2.08497 2.92185 2.09456 2.09260 2.91898 2.09220 2.09146 2.90872 2.09286 2.10099 2.09150 2.09069 2.08830 2.08507 2.10252 1.89619 1.91811 1.97016 1.94825 1.91053 1.95242 1.98122 1.90632 1.95869 1.91825 1.90315 1.87047 1.90480 1.95809 1.94922 1.88987 1.88446 1.89582 1.88443 1.94570 1.90048 1.94062 1.89396 1.89684 1.88471 1.92424 1.91031 1.94181 1.89833 1.90151 1.88676 1.97911 1.94755 1.87314 1.90590 1.89194 1.86142 1.98851 1.94313 1.88307 1.90322 1.87495 1.86564 1.91718 1.92274 1.96651 1.89160 1.86919 1.89446 1.95587 1.92642 1.89045 1.90239 1.92148 1.86509 1.94515 1.89158 1.93461 1.92375 1.89945 1.86783 1.96071 1.92255 1.91056 1.89622 1.90699 1.86424 1.93981 1.93951 1.94121 1.87962 1.87983 1.88111 1.96924 1.81797 1.93289 1.93045 1.92162 1.88784 -1.03064 -3.12509 1.13236 0.98075 3.09343 -1.06668 -3.11511 -1.00243 1.12064 -1.01026 -3.09928 1.10940 3.07312 0.98409 -1.09041 3.01210 -1.10997 0.93197 -1.10017 1.06095 3.10288 1.01466 -1.10389 3.10670 -3.05694 1.10769 -0.96490 -1.00093 -3.08838 1.11077 3.08710 0.99965 -1.08438 2.90568 -1.21651 0.81681 -1.20482 0.95618 2.98950 -1.00476 1.15054 -3.09333 3.13227 -0.99561 1.04371 1.07260 -3.05528 -1.01596 -2.92283 -0.84031 1.27803 -0.80833 1.27420 -2.89065 1.22961 -2.97105 -0.85271 1.02147 3.11617 -1.11413 3.11435 -1.07414 0.97875 -1.12343 0.97127 3.02415 -3.02103 1.13834 -0.89796 1.07860 -1.04522 -3.08152 -0.94292 -3.06674 1.18015 -2.96598 -0.84612 1.19878 1.13468 -3.02865 -0.98375 -0.88125 1.23862 -2.99968 -3.12258 1.04410 -1.00077 -0.98504 -3.10154 1.13676 1.05544 -1.06107 -3.10595 -1.02446 1.06853 -3.11885 -3.12551 -1.03253 1.06329 1.11431 -3.07589 -0.98008 -3.11410 -1.08561 0.99989 -0.98258 1.04591 3.13141 1.04525 3.07374 -1.12395 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00013 0.00014 0.00015 -0.00005 -0.00004 -0.00003 0.00019 0.00020 0.00019 0.00036 0.00036 0.00035 0.00010 0.00013 0.00009 0.00006 0.00008 0.00005 -0.00008 -0.00009 -0.00010 -0.00006 -0.00007 -0.00008 0.00019 0.00010 0.00013 0.00017 0.00008 0.00011 0.00001 0.00001 0.00002 -0.00007 -0.00007 -0.00006 0.00003 0.00003 0.00004 -0.00052 -0.00052 -0.00053 -0.00046 -0.00046 -0.00048 -0.00051 -0.00052 -0.00053 -0.00004 -0.00007 -0.00007 0.00000 -0.00002 -0.00002 -0.00007 -0.00010 -0.00009 -0.00047 -0.00047 -0.00044 -0.00038 -0.00039 -0.00035 -0.00040 -0.00041 -0.00037 0.00024 0.00026 0.00025 0.00023 0.00025 0.00024 0.00031 0.00032 0.00032 -0.00023 -0.00024 -0.00022 -0.00025 -0.00025 -0.00023 -0.00027 -0.00028 -0.00026 0.00017 0.00016 0.00018 0.00018 0.00017 0.00019 0.00022 0.00021 0.00023 -0.00002 -0.00005 -0.00004 0.00000 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 0.00003 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00010 -0.00001 0.00000 -0.00006 0.00002 0.00011 0.00000 -0.00006 0.00000 -0.00008 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00004 0.00001 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00003 0.00006 -0.00003 0.00005 0.00000 0.00005 0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 0.00007 0.00000 0.00000 0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00035 -0.00033 -0.00033 -0.00005 -0.00004 -0.00007 0.00010 0.00012 0.00009 0.00005 0.00008 0.00006 -0.00007 -0.00005 -0.00006 0.00057 0.00057 0.00057 0.00067 0.00068 0.00067 0.00004 0.00008 0.00005 -0.00004 0.00000 -0.00004 -0.00005 -0.00007 -0.00007 0.00000 -0.00003 -0.00003 0.00026 0.00017 0.00019 0.00021 0.00011 0.00014 0.00000 -0.00002 -0.00001 -0.00011 -0.00013 -0.00012 0.00001 0.00000 0.00000 -0.00085 -0.00083 -0.00084 -0.00079 -0.00077 -0.00078 -0.00086 -0.00085 -0.00086 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00070 -0.00070 -0.00066 -0.00060 -0.00060 -0.00057 -0.00062 -0.00062 -0.00058 0.00071 0.00069 0.00074 0.00068 0.00065 0.00070 0.00073 0.00070 0.00075 -0.00032 -0.00033 -0.00031 -0.00035 -0.00036 -0.00035 -0.00037 -0.00038 -0.00036 0.00035 0.00035 0.00036 0.00036 0.00036 0.00037 0.00038 0.00038 0.00038 -0.00003 -0.00007 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 -0.00007 -0.00003 2.78346 1.87237 2.83244 2.81087 2.81363 2.80069 2.79846 2.80289 2.92013 2.91581 2.11996 2.11962 2.09080 2.89989 2.08547 2.11775 2.08726 2.11846 2.91560 2.12278 2.09413 2.91840 2.12328 2.08685 2.08925 2.08890 2.08497 2.92186 2.09456 2.09260 2.91901 2.09220 2.09146 2.90870 2.09286 2.10099 2.09149 2.09069 2.08830 2.08506 2.10251 1.89619 1.91811 1.97020 1.94834 1.91052 1.95242 1.98116 1.90635 1.95881 1.91825 1.90309 1.87047 1.90472 1.95807 1.94923 1.88988 1.88444 1.89583 1.88445 1.94572 1.90052 1.94063 1.89390 1.89683 1.88470 1.92422 1.91029 1.94182 1.89837 1.90149 1.88676 1.97906 1.94752 1.87321 1.90587 1.89198 1.86142 1.98857 1.94314 1.88307 1.90318 1.87492 1.86562 1.91715 1.92281 1.96651 1.89160 1.86920 1.89441 1.95587 1.92639 1.89048 1.90241 1.92149 1.86506 1.94514 1.89159 1.93466 1.92373 1.89941 1.86785 1.96072 1.92256 1.91055 1.89621 1.90699 1.86422 1.93981 1.93948 1.94122 1.87963 1.87982 1.88112 1.96922 1.81794 1.93289 1.93046 1.92164 1.88785 -1.03099 -3.12542 1.13203 0.98070 3.09340 -1.06675 -3.11501 -1.00231 1.12073 -1.01021 -3.09921 1.10946 3.07305 0.98405 -1.09047 3.01266 -1.10939 0.93253 -1.09950 1.06163 3.10356 1.01470 -1.10381 3.10675 -3.05698 1.10769 -0.96494 -1.00098 -3.08845 1.11069 3.08710 0.99963 -1.08441 2.90594 -1.21635 0.81700 -1.20461 0.95629 2.98964 -1.00476 1.15052 -3.09334 3.13216 -0.99574 1.04358 1.07262 -3.05529 -1.01596 -2.92368 -0.84114 1.27719 -0.80911 1.27342 -2.89142 1.22875 -2.97190 -0.85356 1.02147 3.11616 -1.11413 3.11438 -1.07412 0.97878 -1.12345 0.97124 3.02413 -3.02172 1.13764 -0.89862 1.07800 -1.04582 -3.08209 -0.94354 -3.06735 1.17957 -2.96527 -0.84543 1.19951 1.13535 -3.02799 -0.98305 -0.88052 1.23932 -2.99893 -3.12290 1.04377 -1.00109 -0.98539 -3.10190 1.13642 1.05506 -1.06145 -3.10631 -1.02410 1.06888 -3.11849 -3.12515 -1.03217 1.06365 1.11469 -3.07551 -0.97970 -3.11413 -1.08567 0.99986 -0.98259 1.04586 3.13139 1.04522 3.07367 -1.12398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.004292 0.000730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.005954e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 41 4 6 9 5 7 8 5 10 16 17 18 7 19 20 21 22 11 23 24 12 25 26 27 28 29 13 30 31 14 32 33 15 34 35 36 37 38 39 40 1.4729 0.9908 1.4989 1.4874 1.4889 1.4821 1.4809 1.4832 1.5453 1.543 1.1218 1.1217 1.1064 1.5345 1.1036 1.1207 1.1045 1.121 1.5429 1.1233 1.1082 1.5443 1.1236 1.1043 1.1056 1.1054 1.1033 1.5462 1.1084 1.1074 1.5447 1.1071 1.1068 1.5392 1.1075 1.1118 1.1068 1.1063 1.1051 1.1034 1.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 15 4 4 6 5 5 7 2 2 2 5 5 10 3 3 3 4 4 17 2 2 2 7 7 19 3 3 3 6 6 21 3 3 3 11 11 23 2 2 2 12 12 25 4 4 4 27 27 28 8 8 8 13 13 30 9 9 9 14 14 32 11 11 11 15 15 34 12 12 12 36 36 37 1 1 1 13 13 39 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 41 6 9 9 7 8 8 5 10 16 10 16 16 4 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 13 39 40 39 40 40 108.6436 109.8996 112.8816 111.6263 109.4652 111.8653 113.5157 109.2241 112.2249 109.9078 109.0426 107.1698 109.1373 112.1904 111.6821 108.2815 107.9717 108.6223 107.9699 111.4802 108.8895 111.1894 108.5158 108.6811 107.9862 110.2508 109.453 111.2573 108.7665 108.9488 108.1031 113.3949 111.5864 107.3231 109.2001 108.4001 106.6513 113.9335 111.333 107.8919 109.0464 107.4267 106.893 109.8465 110.1649 112.6727 108.3809 107.0966 108.5445 112.0633 110.376 108.3148 108.9989 110.0924 106.8616 111.4488 108.3797 110.8452 110.2226 108.8304 107.0189 112.3404 110.1539 109.4668 108.6453 109.2622 106.8129 111.1429 111.1258 111.2229 107.6943 107.7063 107.7799 112.8292 104.1618 110.7463 110.6064 110.1006 108.1653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 41 41 41 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 2 2 2 10 10 10 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 19 19 19 20 20 20 3 3 3 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 11 11 11 34 34 34 35 35 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 39 40 5 10 16 5 10 16 7 19 20 7 19 20 12 25 26 12 25 26 4 17 18 4 17 18 6 21 22 6 21 22 11 23 24 11 23 24 3 17 18 3 17 18 3 17 18 27 28 29 27 28 29 27 28 29 3 21 22 3 21 22 3 21 22 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 36 37 38 36 37 38 36 37 38 1 39 40 1 39 40 1 39 -59.0513 -179.0545 64.8795 56.1928 177.2406 -61.1164 -178.4828 -57.435 64.208 -57.8835 -177.5759 63.5638 176.0768 56.3845 -62.4758 172.5804 -63.5963 53.3977 -63.0353 60.788 177.782 58.1359 -63.2482 178.0009 -175.1499 63.4659 -55.2849 -57.3491 -176.9513 63.6424 176.8781 57.2759 -62.1304 166.483 -69.7012 46.7996 -69.031 54.7848 171.2856 -57.5686 65.9211 -177.2347 179.4661 -57.0442 59.8 61.4556 -175.0547 -58.2105 -167.4659 -48.1462 73.226 -46.3137 73.0061 -165.6218 70.4515 -170.2287 -48.8566 58.526 178.5433 -63.835 178.4392 -61.5435 56.0782 -64.3678 55.6495 173.2712 -173.0921 65.2221 -51.4494 61.7993 -59.8865 -176.558 -54.0252 -175.7111 67.6175 -169.9381 -48.479 68.6848 65.0121 -173.5288 -56.365 -50.4917 70.9674 -171.8688 -178.9105 59.8228 -57.3402 -56.4385 -177.7052 65.1318 60.4721 -60.7946 -177.9576 -58.6971 61.2222 -178.6967 -179.0786 -59.1593 60.9218 63.8451 -176.2356 -56.1544 -178.4247 -62.2006 57.2895 -56.2977 59.9264 179.4166 59.8882 176.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13229 0.85955 0.94410 0.88812 1.07976 1.32507 1.05737 0.35215 0.52288 0.26831 1.15956 0.83069 0.83873 0.80872 0.89134 0.88930 1.18478 0.06804 0.06122 0.39046 1.15955 0.83069 0.84034 0.79133 0.89070 0.89122 1.18773 0.07019 0.03419 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AuxInfo=1/0/N:14,10,12,11,13,9,8,7,6,15,5,4,3,2,1/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s4;s8;s9;s11;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.205754 0.000000 6.361030 2.924961 0.000000 8.815011 1.498867 2.512807 0.000000 7.494700 2.481863 1.482053 1.545253 0.000000 8.287591 1.487434 2.474065 2.444742 2.852034 0.000000 6.898259 2.497786 1.480880 2.904600 2.419135 1.534549 0.000000 5.071267 4.325505 1.483233 3.836835 2.456384 3.822665 2.479070 0.000000 10.573543 1.488900 4.324973 2.489757 3.834398 2.462053 3.827333 5.768559 0.000000 9.974972 2.525270 3.849340 1.542993 2.514856 3.832615 4.314804 4.969008 2.982579 0.000000 3.879571 5.337902 2.529380 5.021908 3.833447 4.462444 3.113089 1.542873 6.695932 6.309961 0.000000 11.290735 2.543109 5.300569 3.878861 5.019111 3.037948 4.415019 6.674719 1.544340 4.363778 7.477510 0.000000 2.509578 6.760899 3.890723 6.336579 4.993521 5.966827 4.551337 2.561893 8.162253 7.487121 1.546177 8.952353 0.000000 12.785204 3.890135 6.731826 5.023754 6.330786 4.500724 5.930516 8.142455 2.552558 5.199675 8.956067 1.544660 10.445651 0.000000 1.472926 7.877353 5.089895 7.566969 6.338230 6.889015 5.548272 3.935815 9.206902 8.820095 2.563032 9.901336 1.539227 11.383139 0.000000 8.800941 2.156437 2.749774 1.121832 2.160971 2.709609 3.291656 4.090877 2.790285 2.185012 5.057632 4.256723 6.407880 5.276379 7.521484 0.000000 7.761832 2.756228 2.164011 2.171523 1.121661 3.286762 2.727185 2.774205 4.124844 2.703252 4.262763 5.124645 5.270369 6.453508 6.691133 3.083078 0.000000 7.396487 3.433467 2.109342 2.168827 1.106397 3.844750 3.373344 2.650089 4.645881 2.730888 4.011406 5.956499 4.966721 7.175598 6.352253 2.456783 1.802216 0.000000 8.816501 2.119726 3.417676 3.400392 3.842645 1.103591 2.156005 4.625075 2.671030 4.636928 5.122297 2.628242 6.598854 4.106568 7.410012 3.724418 4.083651 4.884222 0.000000 8.285389 2.161798 2.751437 2.745858 3.284118 1.120666 2.170803 4.111433 2.762334 4.191605 4.518558 3.470485 6.062846 4.748877 6.847150 2.529502 3.996007 4.081990 1.799332 0.000000 6.337119 3.439577 2.121898 3.894686 3.381046 2.159952 1.104527 2.712778 4.616457 5.362427 2.750529 5.034473 4.194180 6.530432 4.931470 4.085916 3.746192 4.209620 2.482948 2.454608 0.000000 7.144372 2.777623 2.157207 3.333586 2.723581 2.174587 1.121048 2.785486 4.125729 4.505848 3.580741 4.509397 4.818927 6.048645 5.894758 4.002987 2.550635 3.732753 2.457457 3.095720 1.801730 0.000000 5.226373 4.583920 2.165137 4.262758 2.825075 4.178034 2.736093 1.123328 6.070671 5.244298 2.186842 6.832721 2.820908 8.332688 4.238368 4.761058 2.679981 3.148836 4.825888 4.712797 3.035235 2.569660 0.000000 5.140786 4.835224 2.099245 4.014328 2.571534 4.572013 3.403296 1.108160 6.238612 4.927879 2.165142 7.313340 2.739849 8.715984 4.188974 4.181193 2.953287 2.280285 5.484928 4.768558 3.742733 3.727995 1.789773 0.000000 10.674549 2.167130 4.564741 2.805271 4.218714 2.752621 4.194863 6.047714 1.123591 3.413364 6.826920 2.186310 8.329445 2.834553 9.276591 2.637770 4.755405 4.896558 3.057724 2.577083 4.840752 4.740064 6.530768 6.464743 0.000000 11.245183 2.108693 4.895869 2.663365 4.086733 3.401100 4.603879 6.290729 1.104307 2.526676 7.376864 2.150809 8.781432 2.683800 9.927155 3.071151 4.255327 4.761655 3.685191 3.744625 5.503899 4.787559 6.538532 6.623611 1.789710 0.000000 9.791617 3.464137 4.056210 2.182079 2.642962 4.612493 4.843312 4.949421 4.043167 1.105586 6.329642 5.458169 7.355485 6.280706 8.735483 2.587168 2.871528 2.396025 5.518562 4.886224 5.860600 5.062930 5.264923 4.662916 4.350027 3.598940 0.000000 10.285574 2.699187 4.221050 2.186016 2.867159 4.087507 4.485983 5.237807 3.179407 1.105399 6.657599 4.291003 7.782139 5.135312 9.165457 3.101605 2.604136 3.248578 4.725628 4.691252 5.583181 4.401217 5.279752 5.282070 3.903920 2.611531 1.793034 0.000000 10.887977 2.928080 4.697844 2.215985 3.487705 4.279583 5.052040 5.920345 2.822156 1.103320 7.175935 4.211264 8.416251 4.745438 9.691469 2.489387 3.774643 3.675766 4.994470 4.481072 6.050391 5.327890 6.270141 5.889353 3.061825 2.122055 1.776752 1.793040 0.000000 4.157036 5.303907 2.843610 5.301020 4.257702 4.220508 2.860740 2.190852 6.614258 6.678779 1.108391 7.181545 2.176012 8.682961 2.772368 5.402491 4.591065 4.680201 4.664128 4.341929 2.183369 3.244460 2.526016 3.091309 6.785621 7.399625 6.865933 6.941783 7.512351 0.000000 4.180796 5.409051 2.706272 5.001071 4.016414 4.490961 3.404685 2.163435 6.646699 6.342105 1.107356 7.517447 2.189357 8.925136 2.820902 4.789760 4.692820 4.088071 5.225943 4.272583 2.995683 4.143177 3.092862 2.527729 6.594316 7.358410 6.339903 6.857579 7.097561 1.779551 0.000000 11.250610 2.701386 5.354377 4.082380 5.012177 3.271244 4.389929 6.610554 2.165412 4.461226 7.499549 1.107147 8.900900 2.189531 9.911721 4.708060 4.875234 6.007747 2.774050 3.992820 5.071170 4.204447 6.584889 7.286150 3.091528 2.537500 5.549239 4.122227 4.486004 7.164855 7.699976 0.000000 10.917177 2.891570 5.262042 4.297934 5.291073 2.811345 4.195916 6.600846 2.196885 5.083888 7.190603 1.106752 8.689181 2.171280 9.495546 4.541930 5.490648 6.271512 2.122985 3.107349 4.588033 4.389439 6.804889 7.346930 2.508612 3.079841 6.139073 5.109103 5.015600 6.770589 7.190343 1.779875 0.000000 2.727324 7.078315 4.157207 6.425011 5.045362 6.450890 5.106640 2.813808 8.473389 7.443113 2.190247 9.413327 1.107492 10.869067 2.164662 6.433701 5.375556 4.773766 7.208136 6.493122 4.914728 5.425896 3.192014 2.532466 8.600348 8.997381 7.151564 7.804269 8.370060 3.097477 2.536724 9.397663 9.241676 0.000000 2.766358 6.949976 4.203472 6.607847 5.180809 6.230641 4.724858 2.785123 8.402440 7.670201 2.184613 9.105579 1.111797 10.629030 2.175869 6.857281 5.219238 5.229863 6.781172 6.513043 4.447330 4.729776 2.580532 3.040760 8.708819 8.978890 7.557712 7.811468 8.665932 2.541717 3.104180 8.918135 8.885794 1.781836 0.000000 12.978048 4.244348 6.967756 5.225904 6.624457 4.750452 6.262232 8.426027 2.807639 5.458617 9.154133 2.200956 10.676417 1.106775 11.549769 5.243630 6.918433 7.389060 4.457810 4.737866 6.793468 6.562012 8.752399 8.954821 2.633520 3.001562 6.485001 5.603484 4.869934 8.920510 8.988721 3.114869 2.550413 11.061812 10.968543 0.000000 13.293127 4.156922 7.079222 5.106173 6.453467 5.063820 6.420994 8.473149 2.827284 4.948090 9.434142 2.200417 10.885263 1.106348 11.926775 5.449532 6.483795 7.223260 4.812512 5.394062 7.150422 6.459101 8.615845 8.952017 3.244380 2.501933 5.996678 4.775657 4.394236 9.250186 9.441212 2.540836 3.100418 11.234887 11.026398 1.786976 0.000000 13.366237 4.726207 7.493286 5.978172 7.194099 5.160102 6.537772 8.858821 3.519240 6.207198 9.601180 2.200687 11.082883 1.105082 11.960279 6.274007 7.244290 8.099786 4.560863 5.456204 7.042278 6.565237 8.978708 9.513890 3.830548 3.721138 7.301299 6.048661 5.808611 9.220939 9.617288 2.552850 2.501061 11.585359 11.218971 1.786091 1.786584 0.000000 2.045036 8.001167 5.246188 7.625172 6.515763 6.982630 5.786410 4.270495 9.249530 8.913176 2.839150 10.010332 2.186799 11.439291 1.103370 7.416455 7.034987 6.460341 7.556643 6.763355 5.139537 6.317380 4.815279 4.431952 9.185648 9.991286 8.807945 9.381041 9.706235 3.151188 2.648251 10.141094 9.573386 2.507479 3.097589 11.500091 12.012858 12.053310 0.000000 2.137386 7.842285 5.245888 7.744386 6.594485 6.723932 5.401360 4.228514 9.134796 9.076209 2.796178 9.665996 2.187285 11.155234 1.112605 7.748174 6.894960 6.787098 7.089378 6.722388 4.631550 5.686324 4.418214 4.732595 9.234266 9.930751 9.121371 9.361583 9.931298 2.543521 3.150985 9.646666 9.168475 3.092613 2.546005 11.351828 11.767045 11.642616 1.794646 0.000000 0.990820 9.328649 6.528400 8.987538 7.601314 8.456311 6.996216 5.162539 10.739827 10.095731 4.126658 11.400544 2.687235 12.921435 2.020971 9.094324 7.725472 7.549280 8.937588 8.581785 6.482928 7.086200 5.101934 5.275619 10.940920 11.383475 9.924369 10.303393 11.059742 4.323031 4.652990 11.263879 11.058365 2.996857 2.524471 13.195595 13.398709 13.469912 2.876892 2.429720 0.000000 1.5066895 0.1702567 0.1564365 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= 193 193 193 194 194 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 8816 LenP2D= 28155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.29D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -656.306187767210 -656.415580239419 -0.109392472209 -656.653790298579 -0.238210059160 -656.656325900641 -0.002535602063 -656.661251633833 -0.004925733191 -656.661272659735 -0.000021025902 -656.661278115791 -0.000005456056 -656.661278171891 -0.000000056100 -656.661278338548 -0.000000166656 -656.661278429958 -0.000000091411 -656.661278471553 -0.000000041594 -656.661278474654 -0.000000003101 -656.661278474686 -0.000000000033 -656.661278474687 -0.000000000001 -656.661278475 14 6.534238668408e+02 -3.616521949459e+03 1.261993565613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.50282118e-01 -1.84259568e-01 -5.12228344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 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 1 1 1 1 1 0.026672014 0.007787893 0.006460311 0.003510795 0.001668580 0.017299934 -0.000054391 0.007515262 -0.019160941 0.001403941 0.002645475 -0.010200823 -0.000011536 -0.006420082 0.015326120 -0.002565956 -0.001093851 -0.012524202 0.001686719 -0.001080554 0.012995675 -0.004894464 -0.002759925 0.016688649 0.001510001 0.004007276 -0.014677473 -0.004276065 -0.001202281 0.000629402 -0.001470663 0.003608206 -0.002301494 0.000301358 0.000942884 -0.001141062 -0.001033359 -0.002044466 0.006139347 -0.004282016 -0.004557333 -0.002168819 -0.000760777 0.003899722 0.002641018 0.001541221 -0.001086032 -0.002113680 -0.001973803 -0.001885168 -0.003960761 -0.000524451 -0.002534285 0.000341751 0.002076682 0.003178455 0.000919588 0.000557277 0.002439034 0.003034614 -0.002732083 0.002067963 0.000130886 -0.001103949 0.003065600 -0.003228749 -0.001434814 -0.001972199 -0.004796458 -0.001668611 -0.002899534 0.001338907 0.002564787 -0.002673048 0.003982713 0.002570203 -0.006982648 -0.002469839 0.004009831 0.005523049 0.002961661 0.000828149 -0.001410076 -0.005227867 -0.002542869 0.003390209 0.003026010 0.000981157 -0.000640205 -0.001623195 -0.000346416 0.002023189 -0.002622811 0.000716531 0.001640550 0.002863574 -0.000583722 -0.000534764 0.001283475 0.000339314 -0.001357594 0.002348627 0.000532680 -0.002988947 -0.002924445 0.000605900 -0.002819020 0.006595352 -0.002981956 0.006239755 0.000423672 -0.003613608 -0.004045340 -0.003429633 -0.006775485 -0.001939807 -0.001922773 -0.007800653 -0.004725654 0.001275569 0.001023086 -0.001990288 -0.012211830 0.026672014 0.005564863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.669435200849 -656.669445531024 -0.000010330175 -656.669445506068 0.000000024956 -656.669445557674 -0.000000051606 -656.669445558772 -0.000000001098 -656.669445559037 -0.000000000265 -656.669445559049 -0.000000000012 -656.669445559 7 6.532190676305e+02 -3.606147668564e+03 1.256841790373e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522836. IVT= 143468 IEndB= 143468 NGot= 402653184 MDV= 192312961 LenX= 192312961 LenY= 192271716 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752712 -13.982785 -13.980845 -9.938370 -9.920611 -9.915999 -9.910918 -9.910002 -9.909021 -9.909006 -9.895665 -9.893585 -9.887916 -9.881896 -9.881032 -0.917903 -0.851381 -0.814851 -0.718602 -0.704260 -0.694041 -0.656649 -0.630813 -0.607843 -0.577191 -0.563808 -0.538853 -0.517428 -0.512934 -0.482982 -0.447302 -0.438832 -0.426871 -0.414306 -0.409626 -0.401722 -0.397890 -0.391928 -0.381569 -0.363091 -0.356136 -0.349734 -0.347497 -0.339244 -0.326474 -0.324852 -0.316995 -0.315552 -0.310166 -0.305635 -0.295783 -0.290829 -0.287733 -0.281521 -0.273755 -0.270493 -0.262290 -0.212150 -0.160632 -0.159232 0.043206 0.074130 0.079343 0.083963 0.092980 0.094529 0.102786 0.108563 0.117350 0.118081 0.122250 0.124794 0.133888 0.140415 0.140922 0.149735 0.153525 0.159102 0.160447 0.164903 0.167879 0.172878 0.174368 0.179959 0.184071 0.185868 0.188785 0.191238 0.199267 0.205892 0.209352 0.216165 0.218173 0.222522 0.228258 0.233969 0.241870 0.243555 0.253560 0.261100 0.265823 0.276823 0.280618 0.286930 0.295020 0.301008 0.305062 0.313742 0.328356 0.330982 0.335852 0.343197 0.348457 0.362756 0.373449 0.374069 0.379504 0.381808 0.401759 0.407585 0.413855 0.421844 0.428541 0.434939 0.452863 0.464807 0.471295 0.481874 0.503563 0.507547 0.511070 0.523456 0.568347 0.576000 0.585536 0.638700 0.651056 0.671208 0.742053 0.746825 0.788173 0.804776 0.828997 0.844808 0.852691 0.864772 0.865830 0.883171 0.899793 0.939161 0.946346 0.952619 0.964682 0.973975 0.977927 0.988052 1.000973 1.011933 1.020072 1.032362 1.040129 1.070187 1.076927 1.086377 1.099489 1.102305 1.105975 1.115217 1.128489 1.130849 1.156822 1.163650 1.178665 1.199026 1.226877 1.245050 1.258182 1.270380 1.284966 1.296984 1.327738 1.388777 1.435713 1.544127 1.578113 1.637419 1.652653 22.472543 22.510690 22.553362 22.579207 22.581059 22.623565 22.636674 22.648626 22.655309 22.667857 22.675052 22.699193 31.564564 31.566535 41.489208 29.119158 22.048798 22.049247 15.960084 15.959146 15.958343 15.957147 15.956963 15.956852 15.958440 15.957477 15.957553 15.958209 15.957699 15.956242 2.544619 1.645012 1.783276 1.403974 1.406857 1.416453 1.522123 1.506732 1.473420 1.553910 1.433625 1.439850 1.372386 1.353411 1.204156 1.296919 1.112304 1.123135 1.067838 1.132948 1.099131 1.142349 1.197985 1.150250 1.125930 1.301629 1.162662 1.126599 1.223186 1.197427 1.133126 1.347093 1.211564 1.283905 1.262584 1.275054 1.161597 1.196383 1.117511 1.618780 1.386173 1.852354 2.227302 1.662431 1.642223 1.440172 1.193733 1.187976 1.142315 1.247367 1.048412 1.460251 1.214107 1.113563 1.351462 1.162359 1.244159 1.155627 1.172617 1.242409 1.127495 1.253786 1.252906 1.271714 1.369892 1.289113 1.065867 1.113876 1.315763 0.927185 1.218498 1.286328 1.277796 1.297978 1.446784 1.394723 1.419333 1.563944 1.407344 1.571142 1.512783 1.506762 1.409869 1.615306 1.773810 1.545280 1.492279 1.221829 1.500188 1.171205 1.568267 1.572647 1.420567 1.858330 1.454931 1.622621 1.695526 1.789490 1.603608 1.653399 1.709013 1.799926 1.875106 1.866593 2.026859 2.273767 2.145891 1.900364 2.300989 2.181350 1.986457 2.067961 2.435492 2.501018 2.223800 2.290078 1.942829 1.918673 1.959837 2.069185 2.186468 2.129330 2.331599 2.035403 2.450268 2.457413 2.426109 2.670930 2.860018 3.011508 2.917919 2.698314 2.989188 2.855082 2.715482 2.889136 2.992389 2.959666 2.894182 2.699228 2.931869 2.908434 2.991787 2.612176 2.662684 2.753845 2.626649 2.706974 2.622136 2.607990 2.642649 2.614429 2.621029 2.618335 2.733054 2.607605 2.665248 2.657438 2.633365 2.685672 2.640407 3.088848 2.757811 2.778740 2.747218 2.775965 2.793505 3.061347 3.131677 4.024146 4.273958 4.182931 57.406990 57.410321 57.408919 57.413690 57.405487 57.389400 57.396503 57.394403 57.383679 57.376712 57.376811 57.391757 80.071992 80.071419 105.851520 6.532190676305D+02 PT2860.100S 2017-12-20T11:22:17.000+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 O 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 H H H H H -0.429603 -0.122831 -0.083008 -0.007473 -0.402945 -0.380362 -0.367884 -0.345027 -0.287794 -0.756930 -0.391383 -0.381434 -0.390919 -0.702495 -0.342143 0.197037 0.186247 0.200079 0.193838 0.194805 0.192730 0.193610 0.183321 0.204686 0.180165 0.188738 0.216945 0.230200 0.213272 0.199400 0.219761 0.219084 0.198542 0.215891 0.185384 0.211097 0.211707 0.221781 0.217196 0.186942 0.329770 0.00000 -9.91600 -9.91092 -9.91000 -9.90902 -9.90901 -9.89567 -9.89358 -9.88792 -9.88190 -9.88103 -0.91790 -0.85138 -0.81485 -0.71860 -0.70426 -0.69404 -0.65665 -0.63081 -0.60784 -0.57719 -0.56381 -0.53885 -0.51743 -0.51293 -0.48298 -0.44730 -0.43883 -0.42687 -0.41431 -0.40963 -0.40172 -0.39789 -0.39193 -0.38157 -0.36309 -0.35614 -0.34973 -0.34750 -0.33924 -0.32647 -0.32485 -0.31699 -0.31555 -0.31017 -0.30563 -0.29578 -0.29083 -0.28773 -0.28152 -0.27376 -0.27049 -0.26229 -0.21215 -0.16063 -0.15923 0.04321 0.07413 0.07934 0.08396 0.09298 0.09453 0.10279 0.10856 0.11735 0.11808 0.12225 0.12479 0.13389 0.14042 0.14092 0.14974 0.15353 0.15910 0.16045 0.16490 0.16788 0.17288 0.17437 0.17996 0.18407 0.18587 0.18878 0.19124 0.19927 0.20589 0.20935 0.21616 0.21817 0.22252 0.22826 0.23397 0.24187 0.24355 0.25356 0.26110 0.26582 0.27682 0.28062 0.28693 0.29502 0.30101 0.30506 0.31374 0.32836 0.33098 0.33585 0.34320 0.34846 0.36276 0.37345 0.37407 0.37950 0.38181 0.40176 0.40759 0.41386 0.42184 0.42854 0.43494 0.45286 0.46481 0.47130 0.48187 0.50356 0.50755 0.51107 0.52346 0.56835 0.57600 0.58554 0.63870 0.65106 0.67121 0.74205 0.74683 0.78817 0.80478 0.82900 0.84481 0.85269 0.86477 0.86583 0.88317 0.89979 0.93916 0.94635 0.95262 0.96468 0.97398 0.97793 0.98805 1.00097 1.01193 1.02007 1.03236 1.04013 1.07019 1.07693 1.08638 1.09949 1.10231 1.10597 1.11522 1.12849 1.13085 1.15682 1.16365 1.17867 1.19903 1.22688 1.24505 1.25818 1.27038 1.28497 1.29698 1.32774 1.38878 1.43571 1.54413 1.57811 1.63742 1.65265 22.47254 22.51069 22.55336 22.57921 22.58106 22.62357 22.63667 22.64863 22.65531 22.66786 22.67505 22.69919 31.56456 31.56654 41.48921 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 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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 1.13238 0.85947 0.94876 0.90543 1.06023 1.32528 1.04470 0.36475 0.52746 0.26925 1.15946 0.83080 0.83243 0.78201 0.89414 0.89581 1.20369 0.05430 0.06137 0.38847 1.15941 0.83083 0.83164 0.76192 0.89557 0.90168 1.21094 0.05647 0.03195 0.38817 1.17439 0.81406 0.73133 0.54290 0.86604 0.80994 0.90274 0.00475 0.00326 0.14537 1.17435 0.81409 0.73150 0.63774 0.85621 0.85157 0.92111 0.08469 0.13483 0.19975 1.17431 0.81413 0.73046 0.63741 0.85410 0.86268 0.92137 0.05502 0.13234 0.19504 1.17431 0.81414 0.73035 0.63676 0.89088 0.84032 0.90688 0.08612 0.10637 0.18153 1.17436 0.81417 0.73251 0.62333 0.80252 0.91311 0.90697 0.02132 0.14719 0.19535 1.17435 0.81418 0.73252 0.62161 0.81240 0.91374 0.89860 0.04520 0.11170 0.17402 1.17423 0.81429 0.72366 0.70951 0.90591 0.88473 0.92217 0.20181 0.19020 0.23759 1.17428 0.81422 0.72348 0.62088 0.85246 0.89315 0.91526 0.05685 0.15218 0.18837 1.17429 0.81426 0.72448 0.61124 0.86018 0.88691 0.91028 0.07933 0.14593 0.18842 1.17430 0.81423 0.72533 0.61315 0.86059 0.89698 0.90219 0.07922 0.15967 0.16406 1.17426 0.81436 0.72371 0.69029 0.86751 0.91808 0.91437 0.14266 0.23281 0.21450 1.17444 0.81422 0.74286 0.60792 0.72257 0.90550 0.94498 0.04663 0.14432 0.22316 0.51162 0.29604 0.50877 0.31253 0.51671 0.28294 0.51785 0.27728 0.50925 0.30881 0.51748 0.28349 0.50922 0.30958 0.51080 0.32012 0.51593 0.27912 0.51059 0.32571 0.51875 0.26938 0.51018 0.27722 0.50782 0.26376 0.51317 0.26548 0.51544 0.28705 0.51085 0.27577 0.51164 0.27444 0.51686 0.27925 0.51173 0.27222 0.51252 0.30523 0.51045 0.28100 0.51094 0.27950 0.51117 0.26955 0.51677 0.26541 0.51502 0.30389 0.49143 0.17976 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 O 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 H H H H H -0.437724 -0.102483 -0.068571 0.005222 -0.405829 -0.376873 -0.367661 -0.330834 -0.298338 -0.764103 -0.391116 -0.395326 -0.389714 -0.692551 -0.326601 0.192349 0.178698 0.200353 0.204872 0.181938 0.199022 0.181193 0.169076 0.204950 0.163697 0.211873 0.212604 0.228415 0.221349 0.197509 0.213379 0.213916 0.203886 0.216054 0.182250 0.208555 0.209564 0.219278 0.217817 0.181089 0.328811 0.00000 -7.41204880e-01 -9.48234773e-02 -5.04720008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8840 -0.2410 -1.2829 2.2920 -113.7557 -91.9709 -95.6400 -0.4542 -12.5243 0.7238 -13.3002 8.4847 4.8155 -0.4542 -12.5243 0.7238 -189.0305 7.6335 2.1843 3.1563 2.7802 -73.4360 21.8552 0.5123 1.3123 2.2192 -9515.9538 -980.1098 -226.4570 -54.7365 -574.6514 -75.5623 11.0454 -6.7245 -4.1787 -1470.4880 -1254.4557 -209.0585 27.3686 4.0811 -35.1364 0 -656.6694456 6.412E-9 6.732E-6 -9.8883581,6.3081324,3.5802257,-0.3376595,-9.3115067,0.5381086 C01 [X(C12H26N2O1)] -0.7412049 -0.0948235 -0.50472 @ 0.000003889 0.000014019 -0.000014505 -0.000005027 -0.000001679 0.000014010 -0.000004907 -0.000007260 0.000010509 -0.000005089 -0.000011956 0.000002326 0.000001796 0.000008302 -0.000009424 -0.000003029 0.000002606 -0.000001118 0.000009625 0.000000811 -0.000017712 -0.000002777 0.000007396 0.000003189 0.000010060 -0.000000470 -0.000007624 0.000008083 0.000000925 0.000016106 -0.000003116 0.000004415 0.000000367 -0.000002762 0.000001170 -0.000008026 0.000003717 -0.000004247 0.000007457 0.000000747 -0.000010812 -0.000005241 -0.000006906 0.000002726 -0.000000966 -0.000002049 -0.000002760 0.000002805 -0.000004154 0.000005607 0.000012728 -0.000002251 0.000003305 0.000012735 0.000006408 -0.000002163 -0.000006877 0.000001912 -0.000008634 -0.000009697 0.000008720 0.000000893 -0.000005498 -0.000000802 0.000002721 0.000003369 0.000000276 0.000007138 0.000006664 -0.000000200 0.000005765 0.000006956 -0.000001608 -0.000008686 -0.000007333 -0.000008211 -0.000004778 0.000005283 -0.000004263 -0.000003121 0.000010859 -0.000003384 0.000007430 0.000009085 -0.000005775 -0.000008782 0.000004845 -0.000003810 0.000001865 -0.000003419 0.000000722 -0.000004963 -0.000000698 0.000004444 0.000001583 -0.000005460 0.000000610 -0.000009176 -0.000012124 0.000000127 0.000005149 0.000004669 0.000001240 0.000010813 0.000004027 0.000000511 -0.000010504 -0.000012701 0.000000450 -0.000004310 -0.000007112 -0.000000136 -0.000005634 -0.000010098 0.000000976 -0.000000257 -0.000002099 0.000001173 0.000008467 -0.000004617 0.000004770 0.000007085 0.000014360 188.1411999999999 AuxInfo=1/0/N:14,10,12,11,13,9,8,7,6,15,5,4,3,2,1/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s4;s8;s9;s11;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000232249 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:14,10,12,11,13,9,8,7,6,15,5,4,3,2,1/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s4;s8;s9;s11;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21819.inp" -scrdir="/scratch/" chk=000232249-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 000232249 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000227 0.000038 0.035326 0.011131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.115979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1039.4173677951 202 464 202 60 60 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 41 41 41 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 0 188.1411999999999 AuxInfo=1/0/N:14,10,12,11,13,9,8,7,6,15,5,4,3,2,1/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s4;s8;s9;s11;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.205753 0.000000 6.361030 2.924961 0.000000 8.815010 1.498866 2.512807 0.000000 7.494700 2.481863 1.482053 1.545253 0.000000 8.287591 1.487434 2.474065 2.444742 2.852034 0.000000 6.898260 2.497785 1.480880 2.904599 2.419135 1.534548 0.000000 5.071268 4.325504 1.483233 3.836834 2.456384 3.822664 2.479070 0.000000 10.573543 1.488901 4.324973 2.489757 3.834399 2.462053 3.827333 5.768559 0.000000 9.974973 2.525270 3.849340 1.542994 2.514857 3.832616 4.314804 4.969009 2.982580 0.000000 3.879571 5.337902 2.529379 5.021908 3.833447 4.462444 3.113089 1.542873 6.695932 6.309961 0.000000 11.290735 2.543110 5.300570 3.878862 5.019112 3.037948 4.415019 6.674718 1.544340 4.363778 7.477510 0.000000 2.509578 6.760899 3.890723 6.336578 4.993521 5.966827 4.551337 2.561894 8.162253 7.487122 1.546178 8.952353 0.000000 12.785204 3.890135 6.731826 5.023754 6.330786 4.500724 5.930515 8.142454 2.552557 5.199675 8.956067 1.544659 10.445650 0.000000 1.472925 7.877352 5.089895 7.566968 6.338229 6.889015 5.548272 3.935815 9.206902 8.820095 2.563032 9.901336 1.539226 11.383139 0.000000 8.800941 2.156437 2.749774 1.121832 2.160971 2.709610 3.291656 4.090876 2.790285 2.185012 5.057632 4.256723 6.407881 5.276378 7.521484 0.000000 7.761832 2.756228 2.164011 2.171523 1.121662 3.286763 2.727184 2.774205 4.124844 2.703253 4.262763 5.124646 5.270369 6.453508 6.691133 3.083079 0.000000 7.396488 3.433467 2.109342 2.168827 1.106397 3.844751 3.373345 2.650090 4.645881 2.730889 4.011406 5.956499 4.966721 7.175598 6.352253 2.456783 1.802217 0.000000 8.816501 2.119725 3.417676 3.400391 3.842645 1.103591 2.156005 4.625074 2.671030 4.636929 5.122297 2.628243 6.598855 4.106567 7.410012 3.724418 4.083651 4.884223 0.000000 8.285389 2.161798 2.751438 2.745857 3.284118 1.120666 2.170803 4.111432 2.762334 4.191606 4.518558 3.470486 6.062846 4.748876 6.847150 2.529502 3.996007 4.081990 1.799333 0.000000 6.337119 3.439576 2.121898 3.894685 3.381046 2.159951 1.104528 2.712777 4.616458 5.362427 2.750528 5.034473 4.194179 6.530432 4.931470 4.085916 3.746192 4.209621 2.482948 2.454609 0.000000 7.144372 2.777623 2.157207 3.333586 2.723581 2.174587 1.121047 2.785485 4.125729 4.505849 3.580740 4.509397 4.818926 6.048644 5.894757 4.002987 2.550635 3.732754 2.457457 3.095720 1.801730 0.000000 5.226373 4.583920 2.165136 4.262757 2.825075 4.178033 2.736093 1.123328 6.070671 5.244298 2.186842 6.832722 2.820908 8.332688 4.238368 4.761057 2.679981 3.148836 4.825888 4.712797 3.035235 2.569660 0.000000 5.140786 4.835224 2.099245 4.014328 2.571534 4.572013 3.403297 1.108160 6.238613 4.927879 2.165142 7.313341 2.739849 8.715984 4.188974 4.181194 2.953287 2.280285 5.484928 4.768558 3.742733 3.727995 1.789772 0.000000 10.674548 2.167130 4.564741 2.805270 4.218714 2.752621 4.194863 6.047713 1.123591 3.413364 6.826919 2.186311 8.329445 2.834553 9.276591 2.637769 4.755405 4.896558 3.057724 2.577082 4.840751 4.740064 6.530767 6.464743 0.000000 11.245183 2.108693 4.895869 2.663365 4.086733 3.401100 4.603878 6.290728 1.104307 2.526676 7.376864 2.150809 8.781432 2.683800 9.927155 3.071150 4.255327 4.761655 3.685190 3.744625 5.503899 4.787559 6.538532 6.623611 1.789710 0.000000 9.791617 3.464138 4.056210 2.182079 2.642961 4.612493 4.843311 4.949421 4.043167 1.105586 6.329641 5.458170 7.355485 6.280706 8.735483 2.587167 2.871529 2.396024 5.518562 4.886224 5.860600 5.062930 5.264923 4.662916 4.350026 3.598940 0.000000 10.285575 2.699187 4.221050 2.186016 2.867159 4.087507 4.485983 5.237807 3.179407 1.105398 6.657599 4.291003 7.782139 5.135312 9.165457 3.101604 2.604137 3.248578 4.725628 4.691252 5.583181 4.401217 5.279753 5.282071 3.903920 2.611530 1.793034 0.000000 10.887977 2.928080 4.697844 2.215985 3.487704 4.279584 5.052039 5.920344 2.822156 1.103319 7.175935 4.211264 8.416251 4.745438 9.691468 2.489386 3.774643 3.675766 4.994470 4.481072 6.050391 5.327890 6.270140 5.889353 3.061825 2.122055 1.776751 1.793039 0.000000 4.157036 5.303906 2.843610 5.301019 4.257702 4.220507 2.860741 2.190852 6.614258 6.678780 1.108391 7.181545 2.176012 8.682961 2.772368 5.402491 4.591065 4.680202 4.664128 4.341929 2.183369 3.244459 2.526016 3.091309 6.785620 7.399624 6.865933 6.941783 7.512350 0.000000 4.180796 5.409051 2.706273 5.001071 4.016414 4.490961 3.404686 2.163435 6.646699 6.342106 1.107357 7.517448 2.189358 8.925136 2.820902 4.789760 4.692821 4.088071 5.225944 4.272583 2.995684 4.143177 3.092862 2.527729 6.594315 7.358410 6.339903 6.857579 7.097561 1.779551 0.000000 11.250611 2.701386 5.354378 4.082380 5.012178 3.271245 4.389929 6.610554 2.165412 4.461227 7.499549 1.107147 8.900900 2.189531 9.911722 4.708060 4.875234 6.007748 2.774050 3.992821 5.071170 4.204447 6.584889 7.286151 3.091529 2.537501 5.549240 4.122226 4.486004 7.164855 7.699977 0.000000 10.917176 2.891569 5.262041 4.297933 5.291072 2.811345 4.195915 6.600845 2.196884 5.083887 7.190602 1.106752 8.689180 2.171280 9.495546 4.541929 5.490647 6.271512 2.122985 3.107348 4.588033 4.389439 6.804888 7.346930 2.508612 3.079841 6.139072 5.109102 5.015600 6.770588 7.190343 1.779875 0.000000 2.727324 7.078315 4.157207 6.425010 5.045361 6.450890 5.106641 2.813809 8.473389 7.443114 2.190247 9.413327 1.107493 10.869066 2.164662 6.433701 5.375556 4.773766 7.208136 6.493122 4.914728 5.425896 3.192014 2.532466 8.600347 8.997381 7.151563 7.804269 8.370060 3.097478 2.536724 9.397663 9.241676 0.000000 2.766358 6.949976 4.203471 6.607846 5.180809 6.230641 4.724859 2.785123 8.402441 7.670201 2.184613 9.105579 1.111797 10.629029 2.175869 6.857281 5.219238 5.229863 6.781172 6.513043 4.447330 4.729776 2.580532 3.040760 8.708818 8.978890 7.557712 7.811468 8.665932 2.541717 3.104181 8.918135 8.885794 1.781836 0.000000 12.978048 4.244349 6.967757 5.225905 6.624458 4.750453 6.262232 8.426027 2.807639 5.458618 9.154134 2.200955 10.676417 1.106774 11.549769 5.243631 6.918434 7.389061 4.457810 4.737866 6.793468 6.562012 8.752399 8.954822 2.633521 3.001562 6.485001 5.603484 4.869935 8.920510 8.988722 3.114869 2.550413 11.061812 10.968544 0.000000 13.293127 4.156922 7.079223 5.106173 6.453467 5.063820 6.420993 8.473149 2.827284 4.948090 9.434142 2.200417 10.885263 1.106348 11.926775 5.449532 6.483795 7.223260 4.812512 5.394062 7.150422 6.459101 8.615845 8.952018 3.244380 2.501934 5.996679 4.775656 4.394236 9.250186 9.441212 2.540836 3.100418 11.234887 11.026398 1.786976 0.000000 13.366237 4.726207 7.493286 5.978172 7.194099 5.160102 6.537771 8.858820 3.519240 6.207197 9.601180 2.200686 11.082882 1.105082 11.960279 6.274006 7.244289 8.099786 4.560862 5.456204 7.042278 6.565237 8.978707 9.513890 3.830548 3.721138 7.301299 6.048660 5.808611 9.220938 9.617288 2.552850 2.501061 11.585358 11.218971 1.786090 1.786584 0.000000 2.045036 8.001166 5.246188 7.625171 6.515762 6.982630 5.786410 4.270495 9.249530 8.913177 2.839150 10.010332 2.186799 11.439290 1.103369 7.416455 7.034987 6.460341 7.556643 6.763355 5.139537 6.317379 4.815279 4.431952 9.185648 9.991285 8.807945 9.381041 9.706234 3.151188 2.648251 10.141094 9.573386 2.507480 3.097589 11.500092 12.012858 12.053310 0.000000 2.137385 7.842284 5.245887 7.744386 6.594485 6.723932 5.401360 4.228513 9.134797 9.076210 2.796178 9.665997 2.187284 11.155233 1.112605 7.748174 6.894960 6.787099 7.089379 6.722388 4.631550 5.686324 4.418214 4.732595 9.234265 9.930751 9.121371 9.361583 9.931298 2.543521 3.150985 9.646667 9.168475 3.092613 2.546005 11.351828 11.767045 11.642615 1.794646 0.000000 0.990821 9.328648 6.528399 8.987537 7.601313 8.456310 6.996216 5.162539 10.739827 10.095731 4.126658 11.400544 2.687234 12.921435 2.020970 9.094323 7.725472 7.549280 8.937587 8.581785 6.482927 7.086199 5.101933 5.275618 10.940919 11.383474 9.924368 10.303393 11.059741 4.323031 4.652989 11.263879 11.058364 2.996857 2.524471 13.195595 13.398709 13.469911 2.876892 2.429719 0.000000 C12H26N2O 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 0 188.1411999999999 AuxInfo=1/0/N:14,10,12,11,13,9,8,7,6,15,5,4,3,2,1/rA:41ONNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s3;s2;s4;s8;s9;s11;s12;s1s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5066894 0.1702567 0.1564365 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 49848 LenC2= 8816 LenP2D= 28155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.29D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -656.327416753549 -656.431321179289 -0.103904425740 -656.660163886673 -0.228842707384 -656.663603113911 -0.003439227238 -656.669203195492 -0.005600081581 -656.669222610135 -0.000019414643 -656.669227913259 -0.000005303125 -656.669424119799 -0.000196206540 -656.669424212284 -0.000000092485 -656.669424380477 -0.000000168193 -656.669424416020 -0.000000035543 -656.669424417921 -0.000000001901 -656.669424417970 -0.000000000048 -656.669424417966 0.000000000004 -656.669424418 14 6.532191548831e+02 -3.606147789864e+03 1.256841842768e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523180. IVT= 143812 IEndB= 143812 NGot= 402653184 MDV= 192312617 LenX= 192312617 LenY= 192271372 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= 20503 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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=214391229. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 1.34D+02 1.61D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 7.62D+00 3.86D-01. 123 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.53D-02 1.20D-02. 123 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 2.19D-06 1.07D-04. 46 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 9.87D-11 1.00D-06. 3 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 4.53D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 541 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.883 -2.038 139.577 -2.946 0.402 119.220 236.346 -2.925 222.292 -1.969 -0.513 213.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2256.500S 2017-12-20T11:31:58.000+01:00 -18.75271 -13.98278 -13.98085 -9.93837 -9.92061 -9.91600 -9.91092 -9.91000 -9.90902 -9.90901 -9.89567 -9.89358 -9.88791 -9.88190 -9.88103 -0.91790 -0.85138 -0.81485 -0.71860 -0.70426 -0.69404 -0.65665 -0.63081 -0.60784 -0.57719 -0.56381 -0.53885 -0.51743 -0.51293 -0.48298 -0.44730 -0.43883 -0.42687 -0.41431 -0.40962 -0.40172 -0.39789 -0.39193 -0.38157 -0.36309 -0.35614 -0.34973 -0.34750 -0.33924 -0.32647 -0.32485 -0.31699 -0.31555 -0.31017 -0.30563 -0.29578 -0.29083 -0.28773 -0.28152 -0.27375 -0.27049 -0.26229 -0.21215 -0.16063 -0.15923 0.04321 0.07413 0.07934 0.08396 0.09298 0.09453 0.10279 0.10856 0.11735 0.11808 0.12225 0.12480 0.13389 0.14042 0.14092 0.14974 0.15353 0.15910 0.16045 0.16490 0.16788 0.17288 0.17437 0.17996 0.18407 0.18587 0.18879 0.19124 0.19927 0.20589 0.20935 0.21616 0.21817 0.22252 0.22826 0.23397 0.24187 0.24356 0.25356 0.26110 0.26582 0.27682 0.28062 0.28693 0.29502 0.30101 0.30506 0.31374 0.32836 0.33098 0.33585 0.34320 0.34846 0.36276 0.37345 0.37407 0.37951 0.38181 0.40176 0.40759 0.41386 0.42185 0.42854 0.43494 0.45286 0.46481 0.47130 0.48187 0.50357 0.50755 0.51108 0.52346 0.56835 0.57601 0.58554 0.63870 0.65106 0.67121 0.74206 0.74683 0.78817 0.80478 0.82899 0.84480 0.85269 0.86477 0.86583 0.88317 0.89980 0.93917 0.94635 0.95262 0.96468 0.97397 0.97793 0.98805 1.00098 1.01194 1.02007 1.03237 1.04013 1.07019 1.07693 1.08638 1.09949 1.10231 1.10598 1.11522 1.12849 1.13085 1.15682 1.16365 1.17867 1.19903 1.22689 1.24505 1.25818 1.27038 1.28497 1.29698 1.32774 1.38878 1.43572 1.54413 1.57812 1.63742 1.65265 22.47254 22.51069 22.55336 22.57921 22.58106 22.62357 22.63668 22.64863 22.65531 22.66786 22.67505 22.69920 31.56456 31.56654 41.48921 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 O 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 H H H H H -0.437726 -0.102545 -0.068607 0.005322 -0.405788 -0.376863 -0.367594 -0.330810 -0.298335 -0.764107 -0.391134 -0.395304 -0.389724 -0.692548 -0.326595 0.192318 0.178679 0.200338 0.204867 0.181933 0.199012 0.181171 0.169063 0.204951 0.163694 0.211878 0.212596 0.228410 0.221350 0.197510 0.213379 0.213910 0.203884 0.216056 0.182251 0.208550 0.209562 0.219277 0.217818 0.181089 0.328810 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 O N N C C C C C C C C C C C C -0.108915 -0.102545 -0.068607 0.197639 -0.026771 0.009937 0.012589 0.043204 0.077237 -0.101750 0.019756 0.022489 0.008584 -0.055159 0.072312 0.00000 7.43029437e-01 -7.91294229e-02 5.04694760e-01 1.89883104e+02 -2.03755381e+00 1.39576511e+02 -2.94559446e+00 4.02198141e-01 1.19219620e+02 -17.2507 -4.0289 -0.0011 -0.0004 0.0005 9.3756 28.4759 39.9306 42.9996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3512 39.7973 42.5699 53.6811 66.7174 91.3898 111.3921 130.7035 137.1830 166.0911 182.2643 200.9223 214.3059 225.0358 242.0965 286.9121 306.3010 320.5957 339.9152 349.1489 392.1003 421.3319 451.8332 473.3621 493.6941 541.2396 613.4996 738.7558 748.6571 755.2858 799.3249 807.4654 864.5206 879.1479 902.1314 915.6978 921.4630 943.5612 961.1598 994.2024 1031.1692 1040.7909 1047.2543 1054.2600 1065.5007 1071.3473 1084.9133 1092.3999 1107.4119 1124.6291 1128.7877 1138.7478 1151.7291 1162.8513 1170.2960 1197.8592 1220.7926 1246.5741 1249.4603 1252.8970 1269.1402 1283.5934 1285.8951 1292.6576 1296.1310 1308.9604 1311.7299 1321.3010 1334.0690 1348.0432 1352.9333 1369.0083 1372.2712 1380.7509 1382.8924 1385.6449 1391.4836 1398.2723 1449.2811 1459.9148 1461.8895 1462.8163 1465.7200 1467.2345 1473.8949 1476.9704 1477.9725 1479.6366 1486.0545 1488.2350 1489.5970 2820.2297 2822.6276 2834.4535 2847.3904 2851.3715 2864.7631 2945.1874 2956.5370 2972.8093 2975.8040 2983.4255 2985.8344 3002.5186 3021.0934 3024.2315 3029.7512 3042.2487 3046.2810 3048.8754 3054.4061 3071.9215 3074.3609 3075.3008 3076.9331 3087.8069 3557.7512 3.8170 3.8075 1.6926 1.6762 3.8665 2.8814 2.3664 2.1659 3.2744 2.5703 1.2234 3.5626 2.1439 1.1852 2.3641 2.7274 1.9380 1.3223 2.3910 2.5266 2.5610 3.8622 3.6474 2.6058 3.1507 3.1734 2.2591 3.0185 1.0835 1.1257 1.6800 1.5997 2.1824 1.3494 1.4386 1.5544 1.3909 2.2984 2.4266 2.3190 3.1586 3.4208 3.0670 2.6539 1.7387 1.9798 2.9475 1.8758 1.9154 1.8573 2.1668 2.3143 2.4442 1.8281 1.9606 2.2418 1.3242 1.3014 1.3605 1.3055 1.3319 1.2066 1.0858 1.2166 1.1859 1.3896 1.2737 1.3587 1.2615 1.3733 1.4161 1.4193 1.4210 1.3733 1.2850 1.2396 1.2408 1.4386 1.0808 1.0875 1.0767 1.0822 1.0705 1.0901 1.0609 1.0510 1.0579 1.0834 1.0528 1.0958 1.0853 1.0720 1.0704 1.0740 1.0732 1.0724 1.0704 1.0695 1.0633 1.0356 1.0624 1.0363 1.0600 1.0849 1.0939 1.0886 1.0922 1.0906 1.0941 1.0986 1.0876 1.1008 1.0978 1.0991 1.0984 1.0996 1.0661 0.0018 0.0036 0.0018 0.0028 0.0101 0.0142 0.0173 0.0218 0.0363 0.0418 0.0239 0.0847 0.0580 0.0354 0.0816 0.1323 0.1071 0.0801 0.1628 0.1815 0.2320 0.4040 0.4387 0.3440 0.4525 0.5477 0.5010 0.9706 0.3578 0.3784 0.6324 0.6145 0.9610 0.6145 0.6898 0.7679 0.6958 1.2056 1.3208 1.3505 1.9788 2.1833 1.9818 1.7379 1.1630 1.3389 2.0440 1.3188 1.3840 1.3840 1.6266 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