Gaussian 09 GINC-KIMIK2064 CBGUSER 000190490 EM64L-G09RevD.01 23-Oct-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 168.14979999999997 0 1 AuxInfo=1/0/N:14,8,9,10,5,6,13,12,11,7,4,2,3,1/E:(2,3,4)(5,6)/rA:44CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s4;s3;s3;s3;s7;s11;s12;s13;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7233.inp" -scrdir="/scratch/" chk=000190490.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 000190490 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 4 5 6 3 15 16 8 9 10 7 17 18 19 20 21 22 23 24 11 25 26 27 28 29 30 31 32 33 34 35 12 36 37 13 38 39 14 40 41 42 43 44 1.5522 1.5508 1.5504 1.5412 1.5535 1.1103 1.1093 1.5376 1.5397 1.5518 1.533 1.1124 1.1065 1.0938 1.0942 1.0938 1.0987 1.0945 1.0938 1.5352 1.1069 1.1083 1.0936 1.1002 1.0947 1.0941 1.0937 1.0985 1.0935 1.0941 1.0935 1.5345 1.107 1.1069 1.5353 1.1069 1.1068 1.5272 1.1076 1.1075 1.0959 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 8 8 9 1 1 1 7 7 17 1 1 1 19 19 20 1 1 1 22 22 23 4 4 4 11 11 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 7 7 7 12 12 36 11 11 11 13 13 38 12 12 12 14 14 40 13 13 13 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 4 5 6 5 6 6 3 15 16 15 16 16 8 9 10 9 10 10 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 42 43 44 43 44 44 113.3135 106.9034 111.9712 108.9997 108.024 107.4398 122.338 106.8899 107.1043 107.0905 106.889 105.389 112.5374 112.2563 106.6535 109.3352 108.0064 107.8245 114.4366 108.6265 109.0415 109.5441 109.2953 105.5159 111.7703 111.1518 111.5231 107.3025 107.5167 107.3433 111.4208 111.248 111.6231 107.2151 107.6624 107.4489 111.3873 109.9156 109.8832 109.7937 109.844 105.8688 111.5275 111.2294 111.5579 107.6444 107.6401 107.0172 111.3985 111.5639 111.2505 107.6032 107.2963 107.5121 111.5902 111.1424 111.6373 107.3051 107.7147 107.2218 111.4308 109.8418 109.87 109.8698 109.8826 105.7917 111.5129 109.9427 109.9508 109.7781 109.7851 105.708 111.7363 109.8406 109.8478 109.7095 109.71 105.8255 111.5966 111.5934 111.1913 107.3658 107.4345 107.432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 15 15 15 16 16 16 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 17 17 17 18 18 18 4 4 4 25 25 25 26 26 26 7 7 7 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 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 3 15 16 3 15 16 3 15 16 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 25 26 11 25 26 11 25 26 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 42 43 44 42 43 44 42 43 44 64.9868 -58.7746 -171.3316 -174.9155 61.323 -51.2339 -57.5046 178.7339 66.177 58.1705 -64.5753 -179.0922 -60.7265 176.5277 62.0108 -177.1733 60.0809 -54.436 -56.7039 -176.5658 63.6869 66.1229 -53.7391 -173.4864 -177.0578 63.0802 -56.6671 65.2952 -54.286 -174.3002 -60.1591 -179.7402 60.2456 -177.6157 62.8031 -57.211 -59.199 64.6602 -177.4587 64.4707 -171.6701 -53.789 177.0209 -59.1199 58.7612 -178.1563 61.6586 -57.7513 56.3799 -63.8053 176.7848 -60.6953 179.1196 59.7097 170.7768 50.5036 -69.5525 -63.5972 176.1296 56.0735 53.5927 -66.6805 173.2634 -60.7017 179.5607 59.897 178.1067 58.3691 -61.2945 60.0586 -59.6791 -179.3427 -173.7947 64.2874 -51.8354 -51.5474 -173.4653 70.4119 63.6056 -58.3123 -174.4351 -179.083 58.9242 -57.0547 -57.0945 -179.0873 64.9338 58.935 -63.0578 -179.0367 -179.8094 58.1893 -57.7937 -57.8329 -179.8342 64.1829 58.1695 -63.8317 -179.8147 -179.9953 -58.0013 58.0051 -57.899 64.095 -179.8986 57.8933 179.8873 -64.1063 -60.0829 60.0439 179.9778 177.8478 -62.0254 57.9085 61.9959 -177.8773 -57.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 10440 NPrTT= 50470 LenC2= 9568 LenP2D= 30795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.35D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00220 0.00235 0.00273 0.00283 0.00283 0.00301 0.00311 0.00336 0.00405 0.00418 0.00527 0.01107 0.02899 0.03396 0.03413 0.03445 0.03478 0.03742 0.04102 0.04432 0.04646 0.04756 0.04762 0.04770 0.04797 0.04815 0.05180 0.05237 0.05303 0.05313 0.05358 0.05421 0.05441 0.05476 0.05481 0.05510 0.05542 0.05558 0.05571 0.05582 0.05914 0.06255 0.08295 0.08406 0.08427 0.08456 0.09056 0.10363 0.12183 0.12256 0.12281 0.12328 0.12716 0.13188 0.14100 0.14864 0.15162 0.15622 0.15856 0.15961 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16008 0.16029 0.16046 0.16103 0.16142 0.16272 0.16490 0.21344 0.21854 0.21899 0.21946 0.22126 0.22464 0.25522 0.27412 0.27611 0.27731 0.28383 0.28698 0.28804 0.28932 0.28984 0.29063 0.29501 0.30036 0.30523 0.32338 0.32535 0.32713 0.32769 0.32860 0.32865 0.32909 0.32930 0.32938 0.32944 0.32953 0.33176 0.33396 0.33760 0.33899 0.34118 0.34143 0.34176 0.34220 0.34303 0.34327 0.34340 0.34355 0.34377 0.34380 0.34390 0.34413 0.34429 0.34504 0.34625 0.41054 RFO step: Lambda=-6.28446773D-08. 1 2 3 0.00165088 0.00000144 0.00000000 0.00000093 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.97358 2.95098 2.94572 2.94285 2.97346 2.09970 2.10097 2.93852 2.93197 2.94580 2.92355 2.09555 2.10046 2.08839 2.09176 2.09157 2.08325 2.09163 2.09229 2.92200 2.09443 2.09325 2.09252 2.08501 2.09185 2.09242 2.08891 2.08754 2.09112 2.09135 2.09181 2.92034 2.09930 2.09879 2.92152 2.09827 2.09821 2.91807 2.09622 2.09637 2.09109 2.09101 2.08951 2.00276 1.85056 1.94869 1.90976 1.88479 1.86204 2.18130 1.87596 1.83571 1.84723 1.86099 1.83703 1.95859 1.99220 1.84803 1.90128 1.87419 1.88385 2.03997 1.90402 1.87785 1.90552 1.88488 1.84125 1.95311 1.93221 1.93032 1.88528 1.87847 1.88191 1.96275 1.93735 1.91993 1.88447 1.87595 1.88042 1.96102 1.91397 1.92683 1.89946 1.90306 1.85635 1.92124 1.96110 1.93654 1.87735 1.87932 1.88539 1.91667 1.94557 1.95249 1.88296 1.87497 1.88846 1.93786 1.93515 1.93845 1.88481 1.88243 1.88292 1.98038 1.90665 1.90700 1.90595 1.90718 1.85231 1.97755 1.90783 1.90811 1.90605 1.90645 1.85377 1.97220 1.90442 1.90462 1.91245 1.91226 1.85413 1.93605 1.93661 1.94768 1.87771 1.88153 1.88148 0.90334 -1.27351 3.05849 3.01328 0.83643 -1.11476 -1.24852 2.85780 0.90662 1.13294 -1.03855 -3.02779 -0.94415 -3.11563 1.17831 -2.96455 1.14715 -0.84210 -1.00486 -3.10901 1.08934 1.16415 -0.94000 -3.02484 -3.08419 1.09485 -0.98998 1.28614 -0.82720 -2.90677 -0.93129 -3.04463 1.15899 -2.98270 1.18715 -0.89242 -1.37699 0.79695 2.86664 0.81211 2.98606 -1.22744 2.76207 -1.34717 0.72251 -3.03612 1.15520 -0.95759 1.02365 -1.06821 3.10218 -1.01230 -3.10417 1.06622 2.98077 0.89495 -1.22218 -1.09821 3.09916 0.98202 0.93157 -1.15425 3.01180 -1.14040 3.04746 0.95412 3.04716 0.95184 -1.14151 0.99980 -1.09553 3.09431 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0.00006 -0.00002 -0.00005 -0.00005 0.00017 -0.00007 0.00005 -0.00022 0.00015 -0.00009 -0.00003 0.00005 0.00008 0.00002 -0.00008 -0.00005 0.00001 0.00007 0.00011 -0.00003 -0.00008 -0.00010 -0.00011 0.00005 -0.00003 0.00004 0.00002 0.00005 -0.00012 0.00004 0.00006 -0.00003 -0.00002 0.00006 0.00015 -0.00005 -0.00012 -0.00002 -0.00001 0.00005 0.00003 0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00008 0.00006 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00001 -0.00030 -0.00006 -0.00025 -0.00020 0.00005 -0.00015 -0.00025 -0.00001 -0.00020 0.00011 0.00034 0.00046 0.00002 0.00025 0.00037 0.00003 0.00026 0.00037 0.00101 0.00097 0.00094 0.00111 0.00107 0.00104 0.00110 0.00106 0.00103 0.00082 0.00080 0.00080 0.00082 0.00081 0.00081 0.00078 0.00077 0.00077 0.00022 0.00024 0.00012 0.00000 0.00002 -0.00010 0.00018 0.00020 0.00008 0.00148 0.00157 0.00142 0.00156 0.00165 0.00151 0.00165 0.00174 0.00160 -0.00096 -0.00100 -0.00095 -0.00081 -0.00085 -0.00080 -0.00090 -0.00094 -0.00089 0.00024 0.00026 0.00024 -0.00004 -0.00002 -0.00003 0.00003 0.00005 0.00003 0.00203 0.00202 0.00196 0.00188 0.00187 0.00180 0.00174 0.00173 0.00166 0.00008 0.00012 0.00013 0.00010 0.00013 0.00014 0.00018 0.00022 0.00023 0.00015 0.00014 0.00010 0.00013 0.00011 0.00008 0.00010 0.00009 0.00005 -0.00001 0.00000 0.00002 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 0.00025 0.00024 0.00025 0.00022 0.00022 0.00023 0.00022 0.00022 0.00023 2.97345 2.95098 2.94581 2.94296 2.97323 2.09973 2.10091 2.93843 2.93202 2.94592 2.92350 2.09556 2.10049 2.08836 2.09174 2.09156 2.08325 2.09158 2.09229 2.92195 2.09441 2.09324 2.09250 2.08497 2.09182 2.09243 2.08885 2.08750 2.09110 2.09132 2.09182 2.92031 2.09930 2.09879 2.92150 2.09826 2.09821 2.91805 2.09622 2.09636 2.09107 2.09099 2.08948 2.00281 1.85057 1.94861 1.90981 1.88477 1.86203 2.18101 1.87599 1.83581 1.84722 1.86111 1.83715 1.95882 1.99202 1.84810 1.90126 1.87414 1.88380 2.04014 1.90395 1.87790 1.90530 1.88502 1.84115 1.95308 1.93226 1.93040 1.88530 1.87838 1.88187 1.96275 1.93743 1.92004 1.88444 1.87587 1.88033 1.96091 1.91402 1.92680 1.89950 1.90308 1.85639 1.92113 1.96113 1.93661 1.87732 1.87930 1.88545 1.91682 1.94552 1.95237 1.88294 1.87496 1.88851 1.93789 1.93516 1.93847 1.88477 1.88240 1.88292 1.98037 1.90664 1.90703 1.90593 1.90720 1.85229 1.97746 1.90788 1.90814 1.90608 1.90644 1.85375 1.97218 1.90445 1.90462 1.91244 1.91226 1.85414 1.93605 1.93664 1.94764 1.87769 1.88155 1.88149 0.90304 -1.27357 3.05824 3.01309 0.83647 -1.11490 -1.24877 2.85780 0.90642 1.13305 -1.03821 -3.02733 -0.94413 -3.11538 1.17868 -2.96453 1.14740 -0.84172 -1.00385 -3.10805 1.09028 1.16525 -0.93894 -3.02380 -3.08308 1.09591 -0.98895 1.28696 -0.82640 -2.90596 -0.93047 -3.04382 1.15980 -2.98192 1.18791 -0.89165 -1.37677 0.79719 2.86676 0.81211 2.98608 -1.22754 2.76225 -1.34697 0.72260 -3.03464 1.15677 -0.95617 1.02521 -1.06656 3.10369 -1.01065 -3.10243 1.06782 2.97981 0.89395 -1.22313 -1.09902 3.09830 0.98122 0.93067 -1.15519 3.01091 -1.14016 3.04772 0.95436 3.04713 0.95182 -1.14154 0.99983 -1.09548 3.09435 -3.01206 1.15628 -0.88361 -0.84149 -2.95633 1.28696 1.15205 -0.96279 -3.00269 -3.08724 1.06500 -0.95438 -0.96409 -3.09504 1.16877 1.05406 -1.07688 -3.09626 -3.13272 1.02042 -1.00202 -1.00138 -3.13143 1.12932 1.01769 -1.11235 -3.13479 -3.13768 -1.00554 1.01349 -1.00662 1.12551 -3.13864 1.01385 -3.13719 -1.11816 -1.03692 1.04924 -3.13526 3.11861 -1.07841 1.02027 1.09081 -3.10621 -1.00753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.005906 0.001651 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.005059e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 2 4 5 6 3 15 16 8 9 10 7 17 18 19 20 21 22 23 24 11 25 26 27 28 29 30 31 32 33 34 35 12 36 37 13 38 39 14 40 41 42 43 44 1.5735 1.5616 1.5588 1.5573 1.5735 1.1111 1.1118 1.555 1.5515 1.5589 1.5471 1.1089 1.1115 1.1051 1.1069 1.1068 1.1024 1.1068 1.1072 1.5463 1.1083 1.1077 1.1073 1.1033 1.107 1.1073 1.1054 1.1047 1.1066 1.1067 1.1069 1.5454 1.1109 1.1106 1.546 1.1104 1.1103 1.5442 1.1093 1.1094 1.1066 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 4 4 5 1 1 1 3 3 15 2 2 2 8 8 9 1 1 1 7 7 17 1 1 1 19 19 20 1 1 1 22 22 23 4 4 4 11 11 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 7 7 7 12 12 36 11 11 11 13 13 38 12 12 12 14 14 40 13 13 13 42 42 43 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 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 4 5 6 5 6 6 3 15 16 15 16 16 8 9 10 9 10 10 7 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 42 43 44 43 44 44 114.7497 106.0292 111.6519 109.4214 107.9903 106.6871 124.9792 107.4846 105.1786 105.8388 106.6267 105.2543 112.2191 114.1448 105.8846 108.9353 107.3831 107.9367 116.8818 109.0922 107.593 109.1784 107.9954 105.4956 111.9051 110.7075 110.5991 108.0187 107.6283 107.8257 112.4571 111.0021 110.0036 107.9722 107.484 107.7404 112.358 109.6626 110.3993 108.8309 109.0375 106.361 110.0791 112.3625 110.9558 107.564 107.6771 108.0247 109.8171 111.473 111.8692 107.8858 107.4279 108.2009 111.031 110.876 111.0648 107.9915 107.8551 107.8836 113.4673 109.243 109.263 109.203 109.2736 106.1296 113.305 109.3103 109.3268 109.2087 109.2318 106.213 112.9989 109.1151 109.1266 109.5752 109.5645 106.234 110.9277 110.9596 111.5937 107.5847 107.8035 107.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 15 15 15 16 16 16 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 2 8 8 8 9 9 9 1 1 1 17 17 17 18 18 18 4 4 4 25 25 25 26 26 26 7 7 7 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 12 12 12 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 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 3 15 16 3 15 16 3 15 16 7 17 18 7 17 18 7 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 11 25 26 11 25 26 11 25 26 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 42 43 44 42 43 44 42 43 51.7578 -72.967 175.2385 172.6485 47.9236 -63.8708 -71.535 163.7401 51.9456 64.9127 -59.5043 -173.4794 -54.0958 -178.5127 67.5121 -169.8565 65.7266 -48.2485 -57.5744 -178.1333 62.4146 66.7006 -53.8583 -173.3105 -176.7109 62.7302 -56.722 73.6902 -47.3952 -166.5454 -53.3591 -174.4445 66.4053 -170.8961 68.0185 -51.1317 -78.8959 45.6621 164.2464 46.5305 171.0885 -70.3273 158.2547 -77.1872 41.397 -173.9567 66.1881 -54.866 58.6511 -61.2042 177.7417 -58.0006 -177.8559 61.09 170.7857 51.277 -70.0258 -62.9228 177.5685 56.2657 53.375 -66.1337 172.5635 -65.3399 174.6068 54.667 174.5896 54.5363 -65.4034 57.284 -62.7693 177.291 -172.6948 66.1343 -50.7393 -48.3215 -169.4924 73.634 65.9081 -55.2628 -172.1365 -176.8907 61.0132 -54.6891 -55.2443 -177.3404 66.9574 60.3829 -61.7132 -177.4154 -179.5007 58.4578 -57.4174 -57.3823 -179.4239 64.7009 58.3035 -63.738 -179.6132 -179.7753 -57.6129 58.0678 -57.677 64.4854 -179.834 58.0885 -179.7491 -64.0685 -59.4253 60.1033 -179.6517 178.6705 -61.8009 58.4441 62.4859 -177.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:14,8,9,10,5,6,13,12,11,7,4,2,3,1/E:(2,3,4)(5,6)/rA:44CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s4;s3;s3;s3;s7;s11;s12;s13;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.552243 0.000000 2.720758 1.553483 0.000000 1.550756 2.592223 3.339451 0.000000 1.550417 2.492538 3.979178 2.524709 0.000000 1.541203 2.564156 3.242008 2.501835 2.492265 0.000000 2.592635 3.117239 3.910788 1.532978 3.054572 3.907276 0.000000 3.266337 2.570706 1.537586 3.135982 4.666082 3.874404 3.510978 0.000000 3.309669 2.568267 1.539734 4.097767 4.613400 3.076467 5.058925 2.510511 0.000000 3.978246 2.490581 1.551769 4.662862 4.937971 4.632280 4.884140 2.499456 2.498302 0.000000 3.940310 4.487642 4.963422 2.534419 4.492425 5.031832 1.535193 4.125291 6.058026 5.933728 0.000000 5.126924 5.444162 5.945136 3.899172 5.433890 6.385055 2.536323 5.107303 7.216850 6.628400 1.534488 0.000000 6.444927 6.818568 7.148932 5.071996 6.843537 7.568127 3.902759 6.098715 8.343579 7.854765 2.537610 1.535252 0.000000 7.661039 7.899547 8.259208 6.394779 7.911483 8.893651 5.071271 7.256033 9.559019 8.766020 3.898129 2.534955 1.527214 0.000000 2.154921 1.110305 2.158676 2.789459 2.687981 3.495332 2.717996 2.817906 3.495128 2.622138 4.102665 4.789202 6.229644 7.165214 0.000000 2.157053 1.109302 2.155261 3.514096 2.603984 2.823194 4.064684 3.497289 2.766055 2.661710 5.508347 6.404487 7.827552 8.852284 1.765509 0.000000 2.178139 2.864492 3.058557 1.112415 3.486727 2.719622 2.174501 2.481333 3.672334 4.474176 2.711934 4.160858 5.136350 6.535654 3.203519 3.875415 0.000000 2.179208 3.533983 4.336711 1.106537 2.764682 2.676641 2.166907 4.130821 4.880596 5.717134 2.801927 4.208226 5.227230 6.599949 3.792516 4.320978 1.766480 0.000000 2.204115 2.716043 4.236002 2.834139 1.093799 3.467519 2.774017 4.826214 5.161020 4.962416 4.234258 4.896894 6.376798 7.290032 2.444872 2.889090 3.852345 3.213125 0.000000 2.196660 3.466463 4.865758 2.724767 1.094182 2.763877 3.323486 5.383779 5.381666 5.949631 4.556029 5.542855 6.848442 7.954274 3.678936 3.645265 3.739965 2.508982 1.762253 0.000000 2.201009 2.770536 4.231822 3.490645 1.093775 2.716343 4.090393 5.208618 4.662215 5.028099 5.560268 6.469641 7.905539 8.936073 3.108103 2.417958 4.339458 3.738422 1.764345 1.762695 0.000000 2.195274 2.873012 2.995491 2.754482 3.471496 1.098678 4.214659 3.405951 2.530865 4.480411 5.134349 6.558608 7.619961 9.004168 3.861553 3.291768 2.506126 3.014384 4.348781 3.767701 3.752882 0.000000 2.189952 2.782414 3.465155 3.474042 2.760675 1.094502 4.757609 4.441463 3.052987 4.642644 6.000917 7.281995 8.535711 9.810695 3.786760 2.600253 3.729540 3.700833 3.758438 3.156568 2.530773 1.765450 0.000000 2.194129 3.520657 4.286161 2.756180 2.719526 1.093826 4.187610 4.743213 4.110543 5.701173 5.168008 6.560922 7.660551 9.021246 4.327272 3.782779 3.086616 2.467120 3.752875 2.537825 3.012828 1.769971 1.764188 0.000000 2.883041 3.531039 4.626205 2.175174 2.739526 4.246172 1.106936 4.478229 5.767079 5.495998 2.175557 2.759179 4.191473 5.183699 3.024304 4.277223 3.091655 2.492125 2.208809 2.867853 3.774139 4.789482 4.990880 4.393411 0.000000 2.787614 2.708514 3.357449 2.175747 3.341662 4.219997 1.108256 2.998904 4.717341 4.057859 2.177189 2.775144 4.200513 5.198817 2.032100 3.661680 2.580751 3.085709 2.907152 3.907906 4.229605 4.462704 4.930360 4.740855 1.767604 0.000000 4.290552 3.526204 2.189543 4.152406 5.721646 4.698505 4.525890 1.093575 2.739534 2.755463 4.947430 5.859882 6.688974 7.809290 3.799233 4.326315 3.358794 5.086090 5.905093 6.438172 6.203850 4.053365 5.194510 5.573573 5.527596 3.990251 0.000000 2.984992 2.849824 2.190857 2.522946 4.472147 3.403840 3.187827 1.100242 2.798048 3.477334 3.640315 4.856932 5.753938 7.058334 3.237482 3.850703 1.608183 3.359138 4.771490 4.996983 5.130407 2.831606 4.173764 4.102970 4.214196 3.033712 1.770829 0.000000 3.550831 2.822034 2.190779 3.196917 4.749786 4.499537 3.062112 1.094706 3.478783 2.748242 3.566984 4.294818 5.311072 6.350914 2.624793 3.807416 2.734500 4.242296 4.665426 5.476352 5.397444 4.216961 5.116239 5.305089 4.016965 2.338217 1.766308 1.764623 0.000000 4.351746 3.519014 2.190237 4.979467 5.687666 4.103930 5.858577 2.796609 1.094108 2.694575 6.714185 7.825488 8.855086 10.046925 4.316854 3.721655 4.394846 5.779967 6.184418 6.459149 5.741319 3.414627 4.080362 5.094635 6.652319 5.435931 2.578229 3.211640 3.788041 0.000000 3.525228 2.764559 2.191983 4.634798 4.563660 3.144371 5.622167 3.477165 1.093686 2.804953 6.781313 7.917592 9.137491 10.323633 3.745115 2.511513 4.418618 5.351890 5.169377 5.366043 4.353850 2.857724 2.734470 4.173785 6.172421 5.286868 3.773054 3.784252 4.343182 1.765500 0.000000 3.112489 2.910131 2.191709 3.726391 4.511669 2.503675 4.925912 2.735463 1.098507 3.472262 5.813448 7.122395 8.166681 9.486143 3.914658 3.256763 3.197255 4.323511 5.210763 5.090154 4.661338 1.672881 2.679917 3.401185 5.662553 4.819461 3.026736 2.570911 3.768258 1.765917 1.768022 0.000000 4.246754 2.743113 2.202831 5.221143 4.982408 4.780295 5.522886 3.470767 2.752727 1.093489 6.722655 7.419455 8.726312 9.613989 2.969482 2.445929 5.175425 6.218445 5.044288 6.037250 4.834348 4.766059 4.541566 5.858785 5.983481 4.739832 3.760205 4.347592 3.770678 3.017119 2.614362 3.796368 0.000000 4.865379 3.466074 2.197685 5.413624 5.950775 5.361170 5.662872 2.734794 2.743179 1.094110 6.540462 7.224906 8.325132 9.227233 3.643803 3.676726 5.033448 6.460156 6.015193 6.928564 6.056120 5.016014 5.385052 6.431960 6.382377 4.833290 2.536490 3.761877 3.073382 2.481889 3.173348 3.730794 1.761975 0.000000 4.217660 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0.51520 0.29334 0.51513 0.28779 0.51514 0.28756 0.51522 0.27160 0.51523 0.27151 0.51582 0.26622 -0.0132 0.0312 0.0332 0.0474 -95.0970 -93.5913 -94.4140 -0.7170 0.6237 0.2457 -0.7296 0.7761 -0.0465 -0.7170 0.6237 0.2457 11.6964 1.4476 -0.8434 -1.4349 5.7026 1.1960 -0.5356 0.2325 -2.8829 2.1493 -5133.9052 -1277.9017 -537.8596 -126.6422 88.7365 -121.2770 -0.3028 36.8023 2.3189 -1056.9937 -938.7372 -304.9967 22.3894 7.0751 -38.2435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:14,8,9,10,5,6,13,12,11,7,4,2,3,1/E:(2,3,4)(5,6)/rA:44CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s4;s3;s3;s3;s7;s11;s12;s13;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.573549 0.000000 2.791193 1.573489 0.000000 1.561593 2.640474 3.347060 0.000000 1.558808 2.502107 4.022829 2.547014 0.000000 1.557292 2.590270 3.446556 2.523077 2.499828 0.000000 2.648910 3.286295 3.965632 1.547076 3.067785 3.954841 0.000000 3.522112 2.596995 1.554999 3.418982 4.717504 4.462151 3.547046 0.000000 3.284623 2.623040 1.551534 3.736760 4.734526 3.253589 4.755660 2.528058 0.000000 4.006766 2.499714 1.558852 4.803895 4.940803 4.593712 5.262667 2.509270 2.515349 0.000000 4.001178 4.634704 4.970741 2.569879 4.541530 5.085356 1.546255 4.181357 5.561430 6.326465 0.000000 5.231329 5.687343 6.036596 3.958585 5.498108 6.468906 2.585006 5.059191 6.837427 7.216825 1.545376 0.000000 6.558408 7.046133 7.211489 5.151777 6.937549 7.662647 3.967825 6.089097 7.850645 8.424381 2.582387 1.545999 0.000000 7.807255 8.191582 8.387671 6.497099 8.018065 9.015593 5.161838 7.199093 9.169468 9.467683 3.961221 2.576838 1.544177 0.000000 2.182023 1.111111 2.159809 2.968719 2.589424 3.510478 3.066357 2.678191 3.527662 2.759925 4.463031 5.251508 6.687582 7.679127 0.000000 2.151335 1.111787 2.170958 3.540871 2.692096 2.698434 4.281539 3.493497 2.975292 2.522082 5.689358 6.726776 8.118248 9.238976 1.766543 0.000000 2.191142 2.879697 3.035838 1.108919 3.507977 2.793068 2.179523 2.938976 3.119902 4.587799 2.719893 4.203066 5.191245 6.621303 3.376383 3.832140 0.000000 2.173316 3.564834 4.346257 1.111516 2.815802 2.623699 2.165969 4.485029 4.503422 5.810072 2.841132 4.245356 5.299449 6.680982 3.950879 4.312855 1.767420 0.000000 2.221837 2.731761 4.213460 2.868373 1.105129 3.489775 2.802777 4.654599 5.213252 5.014073 4.303659 4.987720 6.498730 7.426049 2.343124 3.059007 3.861882 3.305074 0.000000 2.208026 3.489461 4.930361 2.746006 1.106914 2.762125 3.283908 5.532162 5.461890 5.969832 4.571686 5.535359 6.889600 7.984829 3.629826 3.712772 3.778900 2.565464 1.789792 0.000000 2.206564 2.754418 4.297719 3.515905 1.106809 2.709321 4.129602 5.258203 4.965306 4.940512 5.625806 6.563510 8.022424 9.073521 2.918942 2.473796 4.363172 3.779612 1.785269 1.788957 0.000000 2.225319 2.981354 3.325799 2.737314 3.486713 1.102408 4.258665 4.258546 2.679615 4.568769 5.153638 6.629773 7.681594 9.110351 4.002514 3.223521 2.556229 2.858635 4.385688 3.739113 3.773876 0.000000 2.210386 2.754041 3.632273 3.502036 2.812449 1.106845 4.825940 4.913749 3.434513 4.449662 6.068813 7.392666 8.650693 9.960932 3.699510 2.397740 3.775649 3.687232 3.810549 3.222889 2.565761 1.787009 0.000000 2.197879 3.537583 4.499109 2.810652 2.654052 1.107192 4.201047 5.382744 4.287563 5.681233 5.226253 6.602491 7.741598 9.098452 4.320027 3.651651 3.245458 2.456227 3.710694 2.450848 2.917279 1.781740 1.788241 0.000000 2.957924 3.754239 4.735701 2.185344 2.784311 4.266382 1.108325 4.485322 5.600357 5.918843 2.173846 2.786007 4.237435 5.252015 3.395836 4.592654 3.090944 2.464232 2.328711 2.801371 3.853586 4.793689 5.063680 4.324155 0.000000 2.855395 2.921656 3.453668 2.194333 3.306020 4.321042 1.107701 2.869116 4.528320 4.561804 2.176071 2.829174 4.262011 5.295805 2.429608 3.946883 2.615429 3.090748 2.827976 3.826392 4.233191 4.619114 5.036967 4.791489 1.773989 0.000000 4.534576 3.552219 2.196922 4.400622 5.790390 5.299735 4.548936 1.107315 2.755761 2.723830 4.967782 5.775813 6.625536 7.696406 3.688115 4.314521 3.751136 5.418376 5.752713 6.604770 6.278318 4.932639 5.695262 6.253888 5.530338 3.879515 0.000000 3.345663 2.926886 2.222813 2.778544 4.612412 4.265546 2.895812 1.103338 2.809632 3.499155 3.271059 4.292886 5.228561 6.458464 3.083445 3.962242 2.132847 3.761865 4.601600 5.247379 5.333772 3.984097 4.941033 5.040403 3.952094 2.473536 1.783500 0.000000 3.836897 2.817621 2.207858 3.756810 4.732607 5.035386 3.465969 1.106960 3.504022 2.763134 4.161043 4.740132 5.861611 6.792995 2.437726 3.694208 3.544706 4.858617 4.415054 5.598273 5.280186 5.034299 5.449695 5.909572 4.265031 2.526253 1.787711 1.788449 0.000000 4.362768 3.564713 2.190459 4.685376 5.805848 4.337993 5.577766 2.786738 1.107258 2.689785 6.223217 7.429418 8.327900 9.615822 4.338644 3.881264 3.940602 5.469613 6.215624 6.554399 6.023793 3.674009 4.470333 5.352052 6.495563 5.255321 2.553883 3.186382 3.790799 0.000000 3.393944 2.833882 2.210164 4.185140 4.708258 2.960811 5.369616 3.507186 1.105404 2.821086 6.319355 7.642223 8.722220 10.057640 3.865329 2.787191 3.742388 4.814764 5.343944 5.413769 4.718495 2.444713 2.824468 3.995201 6.082874 5.219984 3.790342 3.821422 4.377950 1.788784 0.000000 3.134522 2.983542 2.214592 3.200827 4.684361 2.987232 4.345460 2.762012 1.104676 3.497786 4.957146 6.342529 7.245726 8.648020 3.892343 3.540335 2.390154 3.818635 5.229242 5.227112 5.094899 2.187756 3.477823 3.864267 5.245045 4.343326 3.068761 2.588967 3.801357 1.782980 1.790267 0.000000 4.193594 2.783675 2.211929 5.254056 5.022010 4.487903 5.910229 3.489967 2.742452 1.106575 7.083062 8.058800 9.313524 10.397583 3.234471 2.354811 5.109566 6.159439 5.248054 6.041428 4.793850 4.516590 4.085891 5.571373 6.474607 5.318218 3.726671 4.380632 3.807071 2.981918 2.594061 3.800056 0.000000 4.924978 3.486909 2.210047 5.533774 5.973502 5.437140 5.951707 2.708608 2.785907 1.106693 6.832112 7.684498 8.765748 9.789723 3.731931 3.598687 5.136314 6.550247 6.033498 6.975066 6.025672 5.233744 5.339205 6.535281 6.713841 5.215973 2.452675 3.737801 3.046955 2.497538 3.228476 3.770064 1.790475 0.000000 4.261414 2.692357 2.212632 5.059142 4.913856 5.116391 5.233826 2.802812 3.495580 1.106938 6.358779 7.050304 8.325662 9.229806 2.499092 2.716465 5.020958 6.107522 4.759068 5.995765 4.899632 5.277491 4.977643 6.148202 5.766184 4.386673 3.139057 3.829710 2.599176 3.736595 3.821231 4.378561 1.789123 1.789542 0.000000 4.246170 4.673233 4.650035 2.819061 5.101806 5.215165 2.181114 3.668806 5.090852 6.019532 1.110901 2.179823 2.805939 4.247759 4.620372 5.770630 2.514617 3.240271 4.959483 5.257957 6.134187 5.063231 6.196762 5.498344 3.090632 2.515019 4.274077 2.649607 3.815871 5.599120 5.964731 4.441367 6.840941 6.366613 6.167829 0.000000 4.284250 5.215351 5.643452 2.769112 4.766588 5.119840 2.181171 5.019989 6.020934 7.088205 1.110629 2.180537 2.814158 4.251273 5.192446 6.210530 2.949610 2.589169 4.697778 4.547937 5.864549 5.162252 6.174020 5.041802 2.548212 3.091945 5.797478 4.042055 5.138363 6.734689 6.686582 5.272444 7.753913 7.625934 7.211740 1.775704 0.000000 5.386291 5.973119 6.573921 4.238286 5.338589 6.646303 2.819070 5.769869 7.446014 7.719732 2.180810 1.110355 2.180037 2.801699 5.463012 6.930252 4.729710 4.383523 4.741301 5.248973 6.387146 6.966496 7.534405 6.657666 2.562866 3.172197 6.591332 5.075190 5.376071 8.139915 8.151778 6.980828 8.488323 8.301765 7.471950 3.096167 2.533673 0.000000 5.347740 5.496167 5.736029 4.265700 5.629366 6.713688 2.811193 4.636035 6.711320 6.742589 2.180999 1.110323 2.180313 2.805284 4.910320 6.528382 4.468574 4.793479 4.988212 5.865833 6.624389 6.889038 7.545510 7.004223 3.093004 2.601494 5.296765 4.050681 4.121484 7.224631 7.565228 6.373415 7.653882 7.154480 6.459193 2.539543 3.096704 1.775993 0.000000 6.732261 7.437805 7.685725 5.250412 7.086601 7.682480 4.253012 6.686976 8.176614 9.006006 2.805878 2.178018 1.109271 2.182376 7.192630 8.489024 5.309635 5.165753 6.766623 6.874259 8.191487 7.682933 8.722080 7.615940 4.441091 4.792018 7.261655 5.735921 6.586660 8.709988 8.986492 7.458480 9.829251 9.392313 8.990391 3.121122 2.580665 2.534731 3.093653 0.000000 6.704898 7.063723 6.986545 5.276522 7.310344 7.745029 4.250439 5.741354 7.518740 8.187315 2.809652 2.178227 1.109351 2.182297 6.784678 8.167312 5.083486 5.521895 6.943192 7.358188 8.379923 7.617715 8.735631 7.924703 4.768055 4.437022 6.115110 4.857697 5.612531 7.866615 8.462938 6.898855 9.121848 8.399073 8.170686 2.575682 3.139196 3.093648 2.532430 1.774593 0.000000 7.923325 8.098474 8.210480 6.724303 8.146703 9.229014 5.315807 6.942975 9.110338 9.147785 4.282567 2.840139 2.197641 1.106557 7.489070 9.134337 6.826756 7.075426 7.464921 8.253768 9.156137 9.335445 10.112050 9.429087 5.457969 5.216538 7.375572 6.333858 6.412453 9.491257 10.034672 8.703828 10.124087 9.413882 8.823436 4.473429 4.814465 3.158120 2.615371 3.108309 2.550103 0.000000 7.952962 8.435538 8.822324 6.708906 7.952971 9.181610 5.324261 7.752897 9.668069 9.897942 4.284293 2.845899 2.198013 1.106516 7.870521 9.432025 7.001727 6.803893 7.308592 7.829942 8.990901 9.393371 10.106163 9.174578 5.180676 5.530630 8.360609 7.038277 7.291402 10.209188 10.487392 9.159980 10.776165 10.320693 9.599157 4.812749 4.470925 2.617924 3.172147 2.546195 3.108403 1.785688 0.000000 8.727221 9.137896 9.244631 7.349764 9.009763 9.863695 6.101995 8.003155 9.930639 10.350264 4.781547 3.540800 2.205413 1.105721 8.678430 10.205057 7.380328 7.473503 8.467502 8.937477 10.080756 9.882494 10.843812 9.920615 6.247131 6.279918 8.411448 7.217514 7.662840 10.317632 10.847355 9.351616 11.298393 10.607325 10.161464 4.934093 4.942546 3.820443 3.820242 2.533755 2.529204 1.787538 1.787477 0.000000 0.9324885 0.2678874 0.2336891 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= 195 196 196 196 196 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 10440 NPrTT= 50470 LenC2= 9534 LenP2D= 30553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.41D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 196 196 196 196 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -550.180136625817 -550.335015515506 -0.154878889689 -550.676268248241 -0.341252732734 -550.676698234961 -0.000429986721 -550.679288237857 -0.002590002896 -550.679295260789 -0.000007022932 -550.679297627640 -0.000002366851 -550.679647960703 -0.000350333063 -550.679648581160 -0.000000620457 -550.679648572809 0.000000008351 -550.679648601293 -0.000000028484 -550.679648601896 -0.000000000603 -550.679648601928 -0.000000000032 -550.679648601911 0.000000000017 -550.679648602 14 5.480251409753e+02 -3.242660447770e+03 1.160299412759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216288. IVT= 141038 IEndB= 141038 NGot= 402653184 MDV= 200497097 LenX= 200497097 LenY= 200456656 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18462083e-03 1.22679311e-02 1.30515788e-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 40 41 42 43 44 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001714914 0.007848097 -0.002717728 -0.001084199 -0.000736228 0.005326705 0.002988303 -0.004465871 0.003187760 0.002371102 -0.001732554 -0.002024833 -0.000882154 -0.001849231 -0.001110252 0.000678731 -0.001973416 -0.002513206 0.000252612 0.000195541 -0.003388035 -0.002056716 0.001728818 -0.004602019 -0.000875775 0.000722400 -0.005053658 -0.000729434 0.001471702 -0.002864956 0.001133215 -0.000100117 0.006249505 -0.001412508 0.000262197 -0.005713848 -0.001053918 -0.000487879 0.000405418 -0.005490340 -0.001726031 -0.001845850 0.001618646 -0.000442871 0.000969869 0.001149159 0.000598855 0.000490169 -0.005002087 0.008110202 0.003472975 -0.000415053 0.003186503 0.000568768 -0.003812527 -0.002983058 0.005852146 -0.003560356 0.006391074 -0.004306962 0.007831199 0.001051132 0.002837544 -0.002623610 0.004083560 -0.002680615 0.007426554 0.001079796 0.003248222 -0.004612922 0.007265994 -0.001949626 -0.001515109 0.000662799 -0.000494839 -0.002535156 -0.000465812 -0.001330708 0.004194517 -0.007217582 -0.002731882 0.002591777 -0.005533184 -0.002427642 -0.005653510 -0.001851620 0.004649186 0.001986795 -0.008228560 -0.001696236 0.005765494 0.004086798 0.004602099 0.002926164 -0.003877105 -0.001678073 0.006348203 0.004058465 0.004608358 0.002381979 -0.006597818 -0.004746091 -0.007098570 -0.000896464 0.005180349 0.000728356 -0.002058857 -0.000361937 -0.000704405 0.002077543 -0.000166651 -0.000723575 0.002073856 0.000284773 0.000756134 -0.002188038 0.000030638 0.000401493 0.001462449 0.000044524 0.001274551 -0.000858255 -0.000146557 0.002705185 -0.005443004 0.003346014 -0.001122359 0.005340464 0.004151402 -0.006260801 -0.002044694 -0.002954222 0.008228560 0.003499095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -550.690977378006 -550.690994881676 -0.000017503669 -550.690994845404 0.000000036271 -550.690994932371 -0.000000086967 -550.690994932916 -0.000000000545 -550.690994933004 -0.000000000088 -550.690994933007 -0.000000000003 -550.690994933 7 5.474145295264e+02 -3.216547451362e+03 1.147623158489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216288. IVT= 141038 IEndB= 141038 NGot= 402653184 MDV= 200497097 LenX= 200497097 LenY= 200456656 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.906397 -9.903820 -9.884083 -9.881583 -9.881283 -9.879593 -9.879390 -9.879070 -9.876085 -9.873978 -9.873116 -9.872815 -9.872336 -9.870829 -0.746360 -0.721625 -0.710072 -0.675750 -0.624346 -0.613104 -0.605175 -0.600191 -0.595587 -0.565669 -0.517301 -0.506505 -0.483660 -0.451683 -0.419955 -0.404415 -0.400612 -0.394255 -0.378943 -0.375616 -0.371573 -0.365748 -0.353597 -0.347754 -0.342448 -0.332003 -0.330814 -0.322399 -0.312816 -0.309436 -0.306879 -0.302189 -0.299229 -0.291705 -0.285258 -0.278620 -0.276488 -0.271839 -0.268045 -0.266821 -0.253254 -0.247214 -0.244774 0.062946 0.079660 0.093254 0.099938 0.100598 0.105644 0.111975 0.118145 0.125590 0.130566 0.133836 0.137222 0.138491 0.140714 0.148503 0.150109 0.154276 0.160738 0.161920 0.165195 0.172550 0.174797 0.177008 0.183539 0.184179 0.188681 0.193539 0.195470 0.198606 0.202948 0.215741 0.221670 0.223669 0.228290 0.229401 0.235662 0.238550 0.244346 0.253867 0.256585 0.262800 0.270688 0.277014 0.280257 0.282698 0.285951 0.292836 0.303190 0.314175 0.314812 0.320825 0.329627 0.337349 0.348833 0.356191 0.362456 0.367123 0.368875 0.383538 0.395091 0.403645 0.413198 0.419442 0.422864 0.429538 0.431839 0.450166 0.454407 0.476346 0.488229 0.494473 0.505948 0.511240 0.519234 0.530392 0.534333 0.558324 0.581582 0.583105 0.604247 0.626123 0.650555 0.721012 0.745301 0.762057 0.830761 0.852055 0.866282 0.894126 0.925262 0.946663 0.955396 0.963809 0.977957 0.994039 1.001465 1.006232 1.027913 1.036172 1.042489 1.058969 1.077697 1.086011 1.087523 1.096680 1.107368 1.119083 1.136997 1.142626 1.152881 1.157338 1.164139 1.177332 1.188294 1.204027 1.206642 1.219003 1.239233 1.256769 1.267752 1.278623 1.294451 1.314805 1.350032 1.371957 1.414029 1.432662 1.481966 1.558260 22.486414 22.525649 22.573623 22.602544 22.640257 22.648288 22.653340 22.658380 22.665068 22.672195 22.692531 22.711714 22.722496 22.725457 15.961538 15.961139 15.958928 15.958206 15.958072 15.957560 15.957523 15.957339 15.957730 15.956448 15.956400 15.956370 15.956269 15.956123 1.282734 1.327834 1.335808 1.354977 1.380728 1.283833 1.338158 1.360195 1.360587 1.414943 1.379323 1.166406 1.347652 1.275076 0.827875 0.924567 0.888595 0.965409 0.931579 0.983666 1.013101 0.967427 1.056504 1.028044 1.076466 1.033169 1.032390 1.049293 1.110297 1.065509 1.087427 1.091236 1.207405 1.140480 1.245829 1.199337 1.136967 1.161802 1.159145 1.177395 1.316523 1.441644 1.370285 1.024063 0.955910 0.986544 1.057660 1.024737 1.084878 1.082523 1.239496 1.044727 1.159818 1.122989 1.096986 1.184110 1.093531 0.984037 1.090010 0.942093 1.000595 0.969318 0.990993 1.208202 1.111770 1.025207 0.897471 1.100439 1.058250 1.053370 1.097428 1.146345 1.098358 1.279132 1.217373 1.283005 1.287704 1.347802 1.362800 1.382595 1.528452 1.531720 1.422561 1.480198 1.422446 1.375616 1.376542 1.260226 1.375686 1.191586 1.351878 1.269587 1.257724 1.779760 1.398408 1.330957 1.715538 1.521873 1.640698 1.545604 1.794608 2.001258 1.084966 1.821318 2.138734 2.031146 2.058808 2.628927 2.480379 2.029667 1.850805 1.898443 1.877814 2.319997 2.072154 2.107484 2.020689 2.232720 1.953454 1.819949 2.127185 1.895421 1.941358 1.836584 1.990369 1.754639 2.314832 2.071610 2.070719 2.964798 3.041170 3.022278 3.110046 2.910885 3.153097 3.150198 3.078801 3.110933 2.626968 2.984433 2.954377 2.932719 2.697696 2.755119 2.677425 2.728707 2.621199 2.642413 2.678979 2.646526 2.673146 2.591930 2.655574 2.653389 2.700169 2.657708 2.623683 2.654373 2.641182 2.656549 2.762114 2.709224 2.686529 2.710018 2.674053 2.728650 2.765746 2.722364 2.852871 3.077316 3.105929 2.930095 57.415617 57.413914 57.411743 57.409831 57.401831 57.395738 57.396183 57.394800 57.397861 57.384549 57.384548 57.379137 57.382284 57.386275 5.474145295264D+02 PT3706.500S 2017-10-23T07:07:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.372875 -0.462289 0.302835 -0.437171 -0.784087 -0.753481 -0.420609 -0.724204 -0.719769 -0.739494 -0.381411 -0.364962 -0.360142 -0.710843 0.188815 0.190345 0.186744 0.202629 0.223961 0.215868 0.213455 0.204017 0.210045 0.213839 0.215599 0.204557 0.210243 0.207430 0.211656 0.211171 0.209868 0.208447 0.214757 0.214731 0.212991 0.195336 0.193608 0.192392 0.191457 0.197085 0.197301 0.213181 0.213266 0.217955 0.00000 -9.87959 -9.87939 -9.87907 -9.87608 -9.87398 -9.87312 -9.87282 -9.87234 -9.87083 -0.74636 -0.72163 -0.71007 -0.67575 -0.62435 -0.61310 -0.60517 -0.60019 -0.59559 -0.56567 -0.51730 -0.50650 -0.48366 -0.45168 -0.41995 -0.40442 -0.40061 -0.39426 -0.37894 -0.37562 -0.37157 -0.36575 -0.35360 -0.34775 -0.34245 -0.33200 -0.33081 -0.32240 -0.31282 -0.30944 -0.30688 -0.30219 -0.29923 -0.29171 -0.28526 -0.27862 -0.27649 -0.27184 -0.26805 -0.26682 -0.25325 -0.24721 -0.24477 0.06295 0.07966 0.09325 0.09994 0.10060 0.10564 0.11198 0.11814 0.12559 0.13057 0.13384 0.13722 0.13849 0.14071 0.14850 0.15011 0.15428 0.16074 0.16192 0.16520 0.17255 0.17480 0.17701 0.18354 0.18418 0.18868 0.19354 0.19547 0.19861 0.20295 0.21574 0.22167 0.22367 0.22829 0.22940 0.23566 0.23855 0.24435 0.25387 0.25658 0.26280 0.27069 0.27701 0.28026 0.28270 0.28595 0.29284 0.30319 0.31417 0.31481 0.32082 0.32963 0.33735 0.34883 0.35619 0.36246 0.36712 0.36887 0.38354 0.39509 0.40364 0.41320 0.41944 0.42286 0.42954 0.43184 0.45017 0.45441 0.47635 0.48823 0.49447 0.50595 0.51124 0.51923 0.53039 0.53433 0.55832 0.58158 0.58311 0.60425 0.62612 0.65056 0.72101 0.74530 0.76206 0.83076 0.85205 0.86628 0.89413 0.92526 0.94666 0.95540 0.96381 0.97796 0.99404 1.00147 1.00623 1.02791 1.03617 1.04249 1.05897 1.07770 1.08601 1.08752 1.09668 1.10737 1.11908 1.13700 1.14263 1.15288 1.15734 1.16414 1.17733 1.18829 1.20403 1.20664 1.21900 1.23923 1.25677 1.26775 1.27862 1.29445 1.31480 1.35003 1.37196 1.41403 1.43266 1.48197 1.55826 22.48641 22.52565 22.57362 22.60254 22.64026 22.64829 22.65334 22.65838 22.66507 22.67220 22.69253 22.71171 22.72250 22.72546 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.90640 -9.90382 -9.88408 -9.88158 -9.88128 -9.87959 -9.87939 -9.87907 -9.87608 -9.87398 -9.87312 -9.87282 -9.87234 -9.87083 -0.74636 -0.72163 -0.71007 -0.67575 -0.62435 -0.61310 -0.60517 -0.60019 -0.59559 -0.56567 -0.51730 -0.50650 -0.48366 -0.45168 -0.41995 -0.40442 -0.40061 -0.39426 -0.37894 -0.37562 -0.37157 -0.36575 -0.35360 -0.34775 -0.34245 -0.33200 -0.33081 -0.32240 -0.31282 -0.30944 -0.30688 -0.30219 -0.29923 -0.29171 -0.28526 -0.27862 -0.27649 -0.27184 -0.26805 -0.26682 -0.25325 -0.24721 -0.24477 0.06295 0.07966 0.09325 0.09994 0.10060 0.10564 0.11198 0.11814 0.12559 0.13057 0.13384 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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 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.17443 0.81398 0.72385 0.50369 0.85168 0.84589 0.84704 -0.01801 -0.02258 -0.07748 1.17437 0.81408 0.72159 0.67582 0.90181 0.85860 0.87331 0.18266 0.04914 0.18390 1.17443 0.81402 0.72656 0.48589 0.84681 0.84825 0.84840 -0.02659 0.01806 -0.03739 1.17432 0.81411 0.72117 0.66305 0.86066 0.90966 0.87755 0.07055 0.18495 0.16354 1.17428 0.81422 0.72435 0.71998 0.91424 0.89310 0.88872 0.23174 0.20965 0.19585 1.17427 0.81421 0.72401 0.71993 0.89352 0.90356 0.90180 0.20656 0.20977 0.21229 1.17428 0.81418 0.72113 0.63787 0.86639 0.91191 0.88088 0.06931 0.18135 0.15450 1.17428 0.81423 0.72442 0.70925 0.88663 0.89664 0.91419 0.16309 0.20834 0.23567 1.17427 0.81425 0.72426 0.71200 0.90554 0.91750 0.87685 0.22685 0.20952 0.16497 1.17430 0.81422 0.72583 0.70703 0.89192 0.90049 0.89852 0.19376 0.22120 0.20162 1.17431 0.81419 0.72282 0.62711 0.86588 0.90744 0.87711 0.06198 0.17509 0.14491 1.17432 0.81423 0.72466 0.61285 0.86479 0.90768 0.87677 0.05751 0.18189 0.14074 1.17431 0.81428 0.72455 0.60657 0.85972 0.90946 0.87942 0.06305 0.18220 0.14292 1.17427 0.81436 0.72495 0.68418 0.88623 0.91213 0.89999 0.17411 0.22690 0.20030 0.51448 0.30085 0.51400 0.30244 0.51644 0.29591 0.51386 0.29605 0.51361 0.26430 0.51140 0.27771 0.51122 0.28047 0.51548 0.25397 0.51165 0.28274 0.51165 0.28134 0.51569 0.27548 0.51671 0.27062 0.51119 0.28368 0.51530 0.25781 0.51188 0.28673 0.51129 0.28529 0.51257 0.27259 0.51389 0.27940 0.51176 0.27705 0.51149 0.27888 0.51152 0.27618 0.51359 0.30031 0.51342 0.29959 0.51350 0.29916 0.51355 0.29931 0.51425 0.29095 0.51418 0.29052 0.51097 0.27926 0.51100 0.27927 0.51143 0.27372 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.357522 -0.435274 0.301565 -0.439559 -0.766131 -0.759935 -0.411819 -0.726740 -0.726003 -0.728873 -0.370844 -0.355447 -0.356486 -0.697403 0.184675 0.183552 0.187645 0.190099 0.222081 0.210884 0.208306 0.230554 0.205616 0.207010 0.208833 0.212676 0.205130 0.226888 0.201389 0.203417 0.214832 0.206711 0.211185 0.209626 0.212300 0.186098 0.186993 0.187343 0.187143 0.194800 0.195294 0.209769 0.209731 0.214847 0.00000 1.04065579e-02 4.25701671e-03 9.59194246e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0265 0.0108 0.0244 0.0376 -94.8944 -93.5090 -94.6352 -0.7674 0.4401 0.1115 -0.5482 0.8372 -0.2890 -0.7674 0.4401 0.1115 11.0090 1.3584 0.2367 -1.8975 6.1768 -1.1467 -1.8660 -1.1624 -2.8262 2.0680 -5245.2521 -1330.4002 -552.1358 -98.2563 -32.2295 -109.7988 -24.0105 -63.4403 -28.7030 -1089.5275 -969.9112 -317.6526 13.3054 -26.5567 -31.8532 0 -550.6909949 6.31E-9 1.39E-5 -0.4075853,0.6224277,-0.2148424,-0.5705723,0.327169,0.0829212 C01 [X(C14H30)] 0.0104066 0.004257 0.0095919 @ -0.000019672 -0.000062627 0.000001498 0.000064273 0.000003878 -0.000004026 -0.000066612 0.000046985 0.000020764 -0.000008882 0.000013924 0.000029707 -0.000009580 0.000018287 0.000014571 0.000018709 0.000008125 0.000005641 -0.000009793 -0.000000384 -0.000000056 0.000009068 0.000014629 -0.000005022 0.000013195 0.000021186 -0.000019052 0.000021821 -0.000026998 -0.000003789 0.000010359 -0.000005583 -0.000008362 0.000004555 0.000005809 0.000013170 0.000007765 -0.000004802 -0.000004711 -0.000008260 0.000000293 0.000009968 -0.000017358 -0.000006889 -0.000003603 -0.000017524 -0.000001869 -0.000019684 -0.000010976 -0.000008407 0.000002095 0.000004182 0.000005006 -0.000010224 0.000017553 -0.000001940 0.000002003 0.000003644 -0.000006124 0.000004973 -0.000002004 0.000003546 0.000001772 0.000000361 -0.000001959 -0.000010522 -0.000009193 0.000001681 -0.000017335 0.000009781 0.000003531 -0.000004882 -0.000001397 -0.000007214 -0.000009977 0.000009015 -0.000000425 0.000003166 0.000001940 0.000004216 -0.000000301 0.000009801 -0.000009152 -0.000004930 -0.000003033 0.000003589 -0.000006805 0.000005172 0.000003940 -0.000014052 -0.000018428 -0.000005464 0.000000770 -0.000006145 -0.000006188 0.000011133 -0.000002899 -0.000003390 -0.000006865 -0.000000490 0.000005869 -0.000003644 0.000001859 0.000001062 -0.000001597 -0.000001678 0.000002327 0.000004132 -0.000001194 -0.000000299 0.000000531 -0.000000281 -0.000006841 0.000002492 -0.000001425 -0.000001116 0.000005102 -0.000004069 0.000000004 0.000003796 -0.000002231 0.000003433 0.000007948 0.000000257 0.000003415 0.000003687 0.000002649 -0.000008147 0.000001888 0.000007164 0.000001082 0.000008629 168.14979999999997 AuxInfo=1/0/N:14,8,9,10,5,6,13,12,11,7,4,2,3,1/E:(2,3,4)(5,6)/rA:44CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s4;s3;s3;s3;s7;s11;s12;s13;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000190490 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H30)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.14979999999997 0 1 AuxInfo=1/0/N:14,8,9,10,5,6,13,12,11,7,4,2,3,1/E:(2,3,4)(5,6)/rA:44CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s4;s3;s3;s3;s7;s11;s12;s13;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8088.inp" -scrdir="/scratch/" chk=000190490-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 000190490 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000218 0.000074 0.087730 0.026070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.116927e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.8187548432 200 456 200 57 57 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:14,8,9,10,5,6,13,12,11,7,4,2,3,1/E:(2,3,4)(5,6)/rA:44CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s4;s3;s3;s3;s7;s11;s12;s13;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.573549 0.000000 2.791193 1.573489 0.000000 1.561593 2.640474 3.347060 0.000000 1.558808 2.502107 4.022829 2.547015 0.000000 1.557292 2.590270 3.446556 2.523076 2.499827 0.000000 2.648910 3.286295 3.965631 1.547076 3.067785 3.954841 0.000000 3.522112 2.596996 1.555000 3.418983 4.717505 4.462151 3.547046 0.000000 3.284623 2.623040 1.551534 3.736759 4.734526 3.253589 4.755660 2.528058 0.000000 4.006767 2.499714 1.558852 4.803895 4.940803 4.593712 5.262667 2.509271 2.515349 0.000000 4.001177 4.634704 4.970740 2.569879 4.541529 5.085355 1.546255 4.181356 5.561429 6.326465 0.000000 5.231329 5.687344 6.036596 3.958585 5.498108 6.468906 2.585006 5.059191 6.837427 7.216826 1.545377 0.000000 6.558408 7.046133 7.211488 5.151776 6.937549 7.662646 3.967825 6.089096 7.850644 8.424381 2.582387 1.545999 0.000000 7.807255 8.191583 8.387672 6.497100 8.018065 9.015593 5.161839 7.199093 9.169468 9.467683 3.961222 2.576838 1.544177 0.000000 2.182023 1.111111 2.159809 2.968719 2.589424 3.510478 3.066356 2.678192 3.527662 2.759925 4.463031 5.251508 6.687582 7.679128 0.000000 2.151334 1.111787 2.170958 3.540871 2.692096 2.698434 4.281539 3.493498 2.975293 2.522083 5.689357 6.726776 8.118248 9.238976 1.766542 0.000000 2.191142 2.879697 3.035837 1.108919 3.507977 2.793068 2.179522 2.938976 3.119901 4.587799 2.719893 4.203066 5.191245 6.621303 3.376382 3.832139 0.000000 2.173317 3.564834 4.346257 1.111516 2.815803 2.623699 2.165970 4.485029 4.503422 5.810073 2.841132 4.245357 5.299448 6.680982 3.950879 4.312855 1.767421 0.000000 2.221836 2.731761 4.213460 2.868373 1.105129 3.489774 2.802778 4.654599 5.213252 5.014073 4.303659 4.987722 6.498730 7.426050 2.343123 3.059006 3.861882 3.305075 0.000000 2.208026 3.489461 4.930361 2.746007 1.106914 2.762125 3.283908 5.532163 5.461890 5.969833 4.571686 5.535360 6.889600 7.984830 3.629826 3.712772 3.778901 2.565464 1.789792 0.000000 2.206564 2.754418 4.297719 3.515905 1.106809 2.709321 4.129602 5.258203 4.965306 4.940511 5.625806 6.563511 8.022424 9.073522 2.918942 2.473795 4.363172 3.779613 1.785268 1.788958 0.000000 2.225319 2.981354 3.325799 2.737313 3.486713 1.102408 4.258665 4.258546 2.679615 4.568769 5.153638 6.629773 7.681593 9.110351 4.002514 3.223521 2.556229 2.858635 4.385687 3.739114 3.773877 0.000000 2.210386 2.754041 3.632273 3.502035 2.812449 1.106845 4.825940 4.913749 3.434513 4.449662 6.068812 7.392667 8.650693 9.960933 3.699509 2.397740 3.775649 3.687232 3.810548 3.222890 2.565761 1.787009 0.000000 2.197880 3.537583 4.499109 2.810652 2.654051 1.107193 4.201047 5.382744 4.287563 5.681233 5.226252 6.602491 7.741597 9.098452 4.320027 3.651651 3.245458 2.456227 3.710693 2.450848 2.917280 1.781740 1.788241 0.000000 2.957923 3.754240 4.735701 2.185345 2.784311 4.266381 1.108326 4.485322 5.600357 5.918843 2.173847 2.786008 4.237435 5.252016 3.395835 4.592654 3.090945 2.464232 2.328711 2.801370 3.853586 4.793689 5.063680 4.324155 0.000000 2.855394 2.921656 3.453668 2.194333 3.306020 4.321041 1.107700 2.869116 4.528320 4.561805 2.176071 2.829174 4.262011 5.295806 2.429608 3.946882 2.615429 3.090748 2.827976 3.826392 4.233191 4.619113 5.036966 4.791489 1.773989 0.000000 4.534575 3.552219 2.196922 4.400622 5.790390 5.299735 4.548935 1.107314 2.755760 2.723830 4.967782 5.775813 6.625536 7.696406 3.688114 4.314521 3.751135 5.418376 5.752713 6.604770 6.278318 4.932639 5.695261 6.253888 5.530338 3.879514 0.000000 3.345663 2.926886 2.222813 2.778545 4.612412 4.265546 2.895812 1.103338 2.809632 3.499155 3.271059 4.292887 5.228561 6.458464 3.083445 3.962242 2.132847 3.761865 4.601600 5.247380 5.333773 3.984097 4.941033 5.040403 3.952095 2.473536 1.783499 0.000000 3.836896 2.817621 2.207857 3.756810 4.732607 5.035385 3.465968 1.106959 3.504022 2.763135 4.161043 4.740132 5.861611 6.792996 2.437726 3.694208 3.544705 4.858617 4.415054 5.598273 5.280186 5.034299 5.449694 5.909572 4.265031 2.526253 1.787710 1.788448 0.000000 4.362768 3.564713 2.190459 4.685377 5.805848 4.337993 5.577766 2.786738 1.107258 2.689785 6.223217 7.429418 8.327900 9.615823 4.338644 3.881264 3.940602 5.469613 6.215623 6.554400 6.023793 3.674009 4.470333 5.352053 6.495563 5.255321 2.553883 3.186383 3.790799 0.000000 3.393945 2.833883 2.210164 4.185140 4.708259 2.960812 5.369616 3.507187 1.105404 2.821086 6.319355 7.642223 8.722221 10.057640 3.865330 2.787193 3.742388 4.814765 5.343944 5.413770 4.718496 2.444713 2.824468 3.995202 6.082875 5.219984 3.790342 3.821422 4.377950 1.788784 0.000000 3.134522 2.983543 2.214592 3.200827 4.684362 2.987232 4.345460 2.762013 1.104675 3.497786 4.957146 6.342529 7.245726 8.648021 3.892343 3.540335 2.390154 3.818635 5.229242 5.227113 5.094899 2.187756 3.477823 3.864268 5.245046 4.343326 3.068761 2.588968 3.801357 1.782980 1.790267 0.000000 4.193594 2.783675 2.211930 5.254056 5.022011 4.487903 5.910229 3.489967 2.742452 1.106575 7.083062 8.058801 9.313524 10.397584 3.234472 2.354813 5.109566 6.159439 5.248054 6.041429 4.793851 4.516590 4.085891 5.571374 6.474608 5.318219 3.726671 4.380632 3.807071 2.981917 2.594061 3.800056 0.000000 4.924978 3.486909 2.210047 5.533774 5.973502 5.437140 5.951706 2.708608 2.785907 1.106693 6.832112 7.684498 8.765748 9.789723 3.731931 3.598688 5.136313 6.550247 6.033497 6.975067 6.025672 5.233744 5.339204 6.535281 6.713841 5.215973 2.452675 3.737801 3.046955 2.497538 3.228476 3.770064 1.790474 0.000000 4.261414 2.692357 2.212632 5.059143 4.913857 5.116390 5.233826 2.802812 3.495580 1.106937 6.358779 7.050304 8.325662 9.229807 2.499093 2.716465 5.020957 6.107522 4.759069 5.995766 4.899632 5.277491 4.977643 6.148203 5.766185 4.386674 3.139056 3.829709 2.599176 3.736594 3.821231 4.378560 1.789123 1.789541 0.000000 4.246170 4.673233 4.650035 2.819062 5.101807 5.215165 2.181114 3.668807 5.090852 6.019533 1.110901 2.179823 2.805939 4.247760 4.620372 5.770631 2.514617 3.240271 4.959483 5.257957 6.134187 5.063230 6.196762 5.498344 3.090632 2.515019 4.274077 2.649608 3.815871 5.599120 5.964732 4.441368 6.840941 6.366614 6.167830 0.000000 4.284250 5.215352 5.643452 2.769113 4.766588 5.119840 2.181171 5.019989 6.020934 7.088206 1.110629 2.180537 2.814157 4.251274 5.192446 6.210530 2.949610 2.589169 4.697778 4.547937 5.864550 5.162252 6.174020 5.041802 2.548213 3.091945 5.797477 4.042055 5.138362 6.734689 6.686583 5.272445 7.753914 7.625934 7.211740 1.775704 0.000000 5.386290 5.973119 6.573920 4.238286 5.338589 6.646302 2.819070 5.769868 7.446013 7.719732 2.180810 1.110355 2.180037 2.801700 5.463012 6.930251 4.729710 4.383523 4.741301 5.248973 6.387147 6.966495 7.534405 6.657666 2.562866 3.172196 6.591330 5.075189 5.376070 8.139914 8.151778 6.980828 8.488323 8.301764 7.471950 3.096166 2.533673 0.000000 5.347740 5.496167 5.736029 4.265700 5.629367 6.713688 2.811193 4.636035 6.711320 6.742590 2.181000 1.110324 2.180314 2.805285 4.910320 6.528382 4.468574 4.793479 4.988213 5.865834 6.624390 6.889038 7.545510 7.004223 3.093004 2.601494 5.296765 4.050681 4.121483 7.224632 7.565228 6.373416 7.653883 7.154480 6.459194 2.539543 3.096704 1.775993 0.000000 6.732260 7.437806 7.685725 5.250412 7.086601 7.682479 4.253012 6.686976 8.176614 9.006007 2.805878 2.178018 1.109271 2.182376 7.192630 8.489023 5.309635 5.165753 6.766624 6.874259 8.191488 7.682933 8.722080 7.615940 4.441092 4.792018 7.261654 5.735922 6.586659 8.709988 8.986493 7.458481 9.829251 9.392313 8.990392 3.121122 2.580665 2.534731 3.093653 0.000000 6.704897 7.063723 6.986544 5.276522 7.310344 7.745028 4.250439 5.741353 7.518739 8.187315 2.809652 2.178226 1.109351 2.182298 6.784677 8.167311 5.083485 5.521894 6.943192 7.358188 8.379923 7.617714 8.735630 7.924703 4.768055 4.437022 6.115109 4.857696 5.612530 7.866615 8.462938 6.898855 9.121847 8.399072 8.170686 2.575682 3.139195 3.093647 2.532429 1.774593 0.000000 7.923325 8.098474 8.210480 6.724303 8.146703 9.229013 5.315807 6.942974 9.110338 9.147785 4.282568 2.840138 2.197641 1.106557 7.489069 9.134336 6.826756 7.075426 7.464921 8.253767 9.156137 9.335444 10.112050 9.429087 5.457969 5.216538 7.375571 6.333858 6.412453 9.491257 10.034672 8.703828 10.124087 9.413881 8.823436 4.473429 4.814465 3.158119 2.615371 3.108309 2.550103 0.000000 7.952962 8.435538 8.822324 6.708906 7.952971 9.181610 5.324261 7.752896 9.668068 9.897942 4.284293 2.845899 2.198013 1.106516 7.870521 9.432025 7.001727 6.803893 7.308592 7.829942 8.990901 9.393370 10.106163 9.174578 5.180676 5.530630 8.360608 7.038277 7.291402 10.209188 10.487392 9.159981 10.776166 10.320693 9.599157 4.812749 4.470924 2.617924 3.172146 2.546195 3.108403 1.785687 0.000000 8.727221 9.137897 9.244631 7.349764 9.009763 9.863694 6.101995 8.003155 9.930638 10.350264 4.781547 3.540799 2.205413 1.105720 8.678429 10.205056 7.380328 7.473502 8.467502 8.937476 10.080757 9.882494 10.843812 9.920615 6.247131 6.279918 8.411448 7.217514 7.662840 10.317632 10.847355 9.351617 11.298393 10.607325 10.161464 4.934093 4.942546 3.820442 3.820241 2.533755 2.529205 1.787539 1.787477 0.000000 C14H30 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:14,8,9,10,5,6,13,12,11,7,4,2,3,1/E:(2,3,4)(5,6)/rA:44CCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s4;s3;s3;s3;s7;s11;s12;s13;s2;s2;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9324884 0.2678873 0.2336891 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= 10440 NPrTT= 50470 LenC2= 9534 LenP2D= 30553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.41D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 196 196 197 197 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -550.213010567734 -550.360142800626 -0.147132232892 -550.688492600226 -0.328349799600 -550.688494398181 -0.000001797955 -550.690963402788 -0.002469004607 -550.690969274777 -0.000005871989 -550.690961997112 0.000007277665 -550.690962288561 -0.000000291449 -550.690962371059 -0.000000082498 -550.690962416799 -0.000000045739 -550.690962418051 -0.000000001252 -550.690962418148 -0.000000000097 -550.690962418145 0.000000000003 -550.690962418 13 5.474146731251e+02 -3.216547556288e+03 1.147623165902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216632. IVT= 141382 IEndB= 141382 NGot= 402653184 MDV= 200496753 LenX= 200496753 LenY= 200456312 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= 20100 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206087847. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 8.15D-15 1.00D-09 XBig12= 1.27D+02 2.40D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 8.15D-15 1.00D-09 XBig12= 9.48D+00 5.06D-01. 132 vectors produced by pass 2 Test12= 8.15D-15 1.00D-09 XBig12= 1.88D-02 1.11D-02. 132 vectors produced by pass 3 Test12= 8.15D-15 1.00D-09 XBig12= 2.28D-06 1.02D-04. 42 vectors produced by pass 4 Test12= 8.15D-15 1.00D-09 XBig12= 7.99D-11 5.66D-07. 3 vectors produced by pass 5 Test12= 8.15D-15 1.00D-09 XBig12= 2.72D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 573 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.524 -0.677 149.958 -1.260 -0.124 134.115 234.828 1.709 236.427 0.019 -0.217 228.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2727.900S 2017-10-23T07:18:58.000+02:00 -9.90640 -9.90380 -9.88408 -9.88158 -9.88128 -9.87960 -9.87939 -9.87907 -9.87608 -9.87398 -9.87313 -9.87282 -9.87232 -9.87082 -0.74636 -0.72163 -0.71007 -0.67575 -0.62435 -0.61311 -0.60517 -0.60019 -0.59559 -0.56567 -0.51730 -0.50650 -0.48366 -0.45169 -0.41995 -0.40442 -0.40061 -0.39426 -0.37894 -0.37561 -0.37157 -0.36575 -0.35360 -0.34776 -0.34245 -0.33200 -0.33081 -0.32240 -0.31282 -0.30944 -0.30688 -0.30219 -0.29923 -0.29171 -0.28526 -0.27862 -0.27649 -0.27184 -0.26804 -0.26682 -0.25326 -0.24721 -0.24478 0.06295 0.07966 0.09326 0.09994 0.10060 0.10564 0.11198 0.11815 0.12559 0.13056 0.13383 0.13722 0.13849 0.14071 0.14849 0.15011 0.15428 0.16074 0.16192 0.16519 0.17255 0.17480 0.17700 0.18354 0.18418 0.18868 0.19353 0.19547 0.19861 0.20295 0.21574 0.22167 0.22367 0.22829 0.22940 0.23566 0.23855 0.24434 0.25386 0.25659 0.26280 0.27069 0.27702 0.28026 0.28270 0.28595 0.29283 0.30319 0.31417 0.31481 0.32082 0.32963 0.33735 0.34883 0.35620 0.36245 0.36713 0.36887 0.38352 0.39509 0.40364 0.41320 0.41944 0.42286 0.42954 0.43184 0.45017 0.45440 0.47634 0.48823 0.49448 0.50594 0.51121 0.51924 0.53038 0.53433 0.55834 0.58158 0.58311 0.60427 0.62616 0.65056 0.72108 0.74530 0.76206 0.83079 0.85206 0.86628 0.89415 0.92527 0.94666 0.95540 0.96381 0.97795 0.99404 1.00147 1.00623 1.02791 1.03617 1.04249 1.05897 1.07769 1.08601 1.08752 1.09668 1.10737 1.11908 1.13699 1.14263 1.15288 1.15733 1.16414 1.17733 1.18830 1.20403 1.20664 1.21900 1.23923 1.25677 1.26775 1.27862 1.29445 1.31479 1.35002 1.37196 1.41403 1.43267 1.48197 1.55826 22.48641 22.52565 22.57362 22.60254 22.64026 22.64828 22.65334 22.65838 22.66507 22.67219 22.69253 22.71171 22.72250 22.72546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.358759 -0.435881 0.301265 -0.440327 -0.766241 -0.760315 -0.411645 -0.726438 -0.726021 -0.728662 -0.370790 -0.355429 -0.356473 -0.697365 0.184752 0.183619 0.187727 0.190167 0.222073 0.210892 0.208285 0.230589 0.205637 0.207010 0.208817 0.212674 0.205093 0.226868 0.201352 0.203462 0.214893 0.206709 0.211159 0.209597 0.212277 0.186078 0.186977 0.187332 0.187134 0.194789 0.195288 0.209756 0.209719 0.214840 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 C C C C C C C C C C C C C C 0.358759 -0.067511 0.301265 -0.062433 -0.124991 -0.117079 0.009846 -0.093125 -0.100957 -0.095629 0.002265 0.019037 0.033604 -0.063050 0.00000 -1.10146247e-02 4.23252675e-03 -8.97775047e-03 1.73524162e+02 -6.77037183e-01 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