Gaussian 09 GINC-KIMIK2065 CBGUSER 000103546 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.15749999999986 0 1 AuxInfo=1/0/N:18,19,20,17,14,13,10,8,9,7,6,12,11,15,16,1,4,5,2,3/E:(2,3)(14,15)(17,18)(19,20)/CRV:12.3,14.3,15.3,16.1,17.1,18.1/rA:44O1OOO1O1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s1s7s9;s10;s13;s2s4s11;s3s5s11;s14;s17;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14140.inp" -scrdir="/scratch/" chk=000103546.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000103546 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R44 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 12 15 19 16 20 15 16 7 8 11 21 10 12 22 9 23 24 12 25 26 13 27 28 15 16 29 14 30 31 17 32 33 18 34 35 36 37 38 39 40 41 42 43 44 1.2252 1.3674 1.4311 1.3677 1.4313 1.2235 1.2235 1.5403 1.5325 1.5307 1.098 1.5219 1.5158 1.0932 1.5235 1.0929 1.0982 1.5061 1.0933 1.0922 1.5297 1.0973 1.0971 1.5212 1.522 1.0982 1.5296 1.0944 1.097 1.5284 1.0968 1.097 1.5204 1.0962 1.0962 1.0947 1.0945 1.0948 1.0941 1.0942 1.0931 1.0942 1.0941 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 7 7 7 8 8 11 6 6 6 10 10 12 6 6 6 9 9 23 8 8 8 12 12 25 7 7 7 13 13 27 6 6 6 15 15 16 1 1 7 10 10 10 14 14 30 13 13 13 17 17 32 2 2 4 3 3 5 14 14 14 18 18 34 17 17 17 36 36 37 2 2 2 39 39 40 3 3 3 42 42 43 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 8 11 21 11 21 21 10 12 22 12 22 22 9 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 15 16 29 16 29 29 7 9 9 14 30 31 30 31 31 17 32 33 32 33 33 4 11 11 5 11 11 18 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.5561 115.6025 104.4478 111.564 110.6634 111.4759 109.3505 109.2576 112.8261 102.0978 113.3349 109.7354 110.9596 107.3458 105.4688 115.4052 108.871 111.7453 108.8748 106.3503 102.098 111.6718 111.7308 109.1635 111.1411 110.727 111.5958 110.8375 109.5754 109.3479 108.2758 107.0699 109.0046 109.8944 109.8082 114.4292 106.3532 107.2262 123.907 123.5402 112.5527 111.4249 110.7983 109.4353 108.4976 109.5024 107.0754 111.3331 109.6613 109.5059 109.6141 109.5037 107.1277 125.4646 109.2452 125.2817 125.3614 109.2896 125.348 111.4942 109.8647 109.8923 109.2116 109.0575 107.2179 110.9918 110.2616 111.0119 108.0863 108.3107 108.0723 110.2514 110.2321 108.1129 110.7269 108.7275 108.7222 110.2116 110.2372 108.1081 110.746 108.7297 108.7406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 20 20 16 16 16 8 8 8 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 8 8 8 21 21 21 6 6 6 12 12 12 22 22 22 6 6 10 10 22 22 6 6 6 23 23 23 24 24 24 8 8 25 25 26 26 7 7 7 27 27 27 28 28 28 6 6 16 16 29 29 6 6 15 15 29 29 10 10 10 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 14 14 14 34 34 34 35 35 35 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 19 19 19 16 16 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 11 39 40 41 5 11 42 43 44 10 12 22 10 12 22 10 12 22 9 23 24 9 23 24 9 23 24 15 16 29 15 16 29 15 16 29 13 27 28 13 27 28 13 27 28 1 9 1 9 1 9 12 25 26 12 25 26 12 25 26 1 7 1 7 1 7 14 30 31 14 30 31 14 30 31 2 4 2 4 2 4 3 5 3 5 3 5 17 32 33 17 32 33 17 32 33 18 34 35 18 34 35 18 34 35 36 37 38 36 37 38 36 37 38 0.0178 178.9999 -61.1778 61.3712 -179.9121 -0.0065 179.6502 -61.2978 61.2519 179.991 89.2438 -28.4603 -143.5816 -150.2028 92.093 -23.0282 -28.328 -146.0321 98.8466 37.8005 161.6486 -78.8995 -82.8117 41.0365 160.4883 156.2705 -79.8813 39.5705 62.5732 -171.2833 -53.5671 178.9179 -54.9385 62.7777 -60.11 66.0336 -176.2502 168.4306 -69.4344 48.5153 -78.4546 43.6804 161.6301 40.0093 162.1444 -79.9059 -169.8548 9.9996 70.251 -109.8946 -50.4254 129.4289 -30.3444 86.1707 -149.1938 -156.4749 -39.9598 84.6757 86.353 -157.1319 -32.4964 -167.6392 12.5058 74.0455 -105.8095 -48.3731 131.7719 178.5985 57.6934 -60.1528 55.6101 -65.295 176.8588 -60.7236 178.3713 60.5251 -178.7046 0.2798 57.8088 -123.2067 -60.3725 118.6119 -59.7342 119.9225 63.273 -117.0703 -179.0424 0.6143 178.6334 -59.8849 57.3952 -59.1249 62.3568 179.6369 57.4237 178.9054 -63.8145 -178.6308 60.1507 -57.5878 59.86 -61.3585 -179.097 -57.3913 -178.6098 63.6516 -60.1829 -179.9248 60.338 61.4152 -58.3266 -178.0639 178.2883 58.5465 -61.1908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 264 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= 14196 NPrTT= 71368 LenC2= 12251 LenP2D= 38252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.46D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00368 0.00375 0.00389 0.00421 0.00469 0.00480 0.00496 0.00560 0.00592 0.01270 0.01278 0.01628 0.02109 0.02120 0.02442 0.03455 0.03498 0.03552 0.03554 0.03783 0.03926 0.04267 0.04314 0.04439 0.04462 0.04707 0.04824 0.04845 0.04866 0.04886 0.04891 0.05262 0.05392 0.05545 0.05608 0.05774 0.06019 0.06524 0.06672 0.07148 0.07391 0.08289 0.08380 0.08424 0.08454 0.08605 0.10241 0.10293 0.10659 0.10763 0.10765 0.11538 0.12175 0.12263 0.12270 0.12330 0.14700 0.15654 0.15972 0.15997 0.16000 0.16002 0.16011 0.16027 0.16029 0.16143 0.17121 0.17818 0.20108 0.21114 0.21782 0.21899 0.21917 0.22294 0.24042 0.24590 0.24910 0.25003 0.25169 0.25618 0.26117 0.26833 0.28016 0.28550 0.29372 0.29472 0.29581 0.29622 0.29822 0.30313 0.30682 0.31272 0.31670 0.32772 0.33822 0.33887 0.33922 0.33976 0.34016 0.34019 0.34031 0.34069 0.34102 0.34128 0.34256 0.34269 0.34300 0.34314 0.34334 0.34338 0.34341 0.34380 0.34444 0.34454 0.34538 0.34559 0.34657 0.35262 0.38243 0.40849 0.50739 0.51433 0.89102 0.93555 0.93787 RFO step: Lambda=-7.31011091D-07. 1 2 3 0.00226341 0.00000261 0.00000000 0.00000209 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.37397 2.63256 2.80508 2.63388 2.80512 2.36036 2.36092 2.94695 2.95477 2.95231 2.08581 2.95481 2.91256 2.08922 2.92225 2.08372 2.08890 2.90455 2.09483 2.08549 2.91775 2.09757 2.09396 2.90041 2.89193 2.08975 2.92077 2.09118 2.09707 2.92104 2.09876 2.09907 2.91780 2.09565 2.09601 2.09112 2.08944 2.09134 2.08397 2.08389 2.07605 2.08407 2.08380 2.07609 2.02147 2.02234 1.81094 1.93624 1.93326 1.97073 1.94383 1.87004 1.95346 1.82218 1.97130 1.93417 1.86745 1.91620 1.83151 1.97914 1.89639 1.96264 1.92075 1.87280 1.82961 1.94625 2.00478 1.88792 1.93358 1.85993 1.98997 1.91701 1.86771 1.91133 1.90871 1.86459 1.93252 1.94786 1.92753 1.92463 1.88629 1.84209 2.19060 2.18223 1.91032 1.96126 1.91749 1.90164 1.91636 1.90920 1.85477 1.97333 1.90856 1.91353 1.90455 1.90508 1.85503 2.15483 1.91428 2.21404 2.15559 1.93153 2.19506 1.97166 1.90494 1.90423 1.91270 1.91243 1.85414 1.93703 1.94625 1.93773 1.88093 1.87802 1.88106 1.92180 1.92098 1.82752 1.90854 1.94096 1.94294 1.92236 1.92106 1.82749 1.90788 1.94138 1.94261 0.03099 -3.11860 -1.06572 1.03957 3.12947 0.01992 3.11583 -1.06001 1.04489 3.13443 1.56771 -0.52547 -2.60645 -2.59443 1.59557 -0.48541 -0.51993 -2.61311 1.58909 0.63114 2.77962 -1.42283 -1.46667 0.68181 2.76254 2.71155 -1.42314 0.65759 1.19293 -2.93913 -0.89576 -3.06584 -0.91471 1.12866 -0.91929 1.23184 -3.00797 3.03275 -1.09793 0.91992 -1.22412 0.92839 2.94624 0.86453 3.01703 -1.24830 -2.91492 0.23487 1.26216 -1.87123 -0.79703 2.35277 -0.48307 1.55571 -2.60930 -2.64214 -0.60335 1.51482 1.55426 -2.69015 -0.57197 -2.97929 0.15415 1.22544 -1.92431 -0.80716 2.32629 3.09529 0.95622 -1.06913 0.93970 -1.19937 3.05847 -1.09803 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0.00136 0.00118 0.00145 0.00183 0.00165 0.00124 0.00163 0.00145 -0.00086 -0.00107 -0.00148 -0.00169 -0.00092 -0.00114 0.00044 0.00030 0.00052 -0.00002 -0.00015 0.00006 0.00034 0.00020 0.00042 0.00291 0.00236 0.00276 0.00221 0.00324 0.00268 -0.00038 -0.00043 -0.00036 -0.00042 -0.00075 -0.00080 0.00066 0.00063 0.00054 0.00073 0.00070 0.00061 0.00058 0.00054 0.00045 -0.00015 -0.00025 -0.00004 -0.00013 -0.00022 -0.00002 -0.00004 -0.00013 0.00007 0.00026 0.00025 0.00016 0.00028 0.00026 0.00017 0.00020 0.00019 0.00010 0.00007 0.00037 -0.00023 -0.00001 -0.00008 0.00017 0.00042 -0.00035 -0.00008 0.00002 -0.00011 0.00003 -0.00015 0.00010 -0.00016 -0.00010 -0.00011 0.00005 -0.00001 0.00010 0.00003 0.00009 -0.00008 -0.00024 0.00058 -0.00025 -0.00017 -0.00007 0.00001 -0.00012 -0.00001 -0.00005 -0.00010 0.00001 -0.00002 -0.00003 -0.00005 -0.00004 0.00002 0.00001 -0.00015 -0.00002 -0.00001 -0.00015 -0.00015 0.00014 0.00022 -0.00001 -0.00005 -0.00026 0.00033 -0.00022 0.00051 -0.00008 -0.00049 0.00033 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-0.00088 0.00150 0.00088 0.00076 0.00013 0.00087 0.00025 0.00084 0.00147 0.00112 0.00188 0.00251 0.00217 0.00154 0.00217 0.00183 -0.00164 -0.00102 -0.00257 -0.00195 -0.00174 -0.00112 0.00008 -0.00003 0.00029 -0.00030 -0.00041 -0.00010 -0.00004 -0.00015 0.00016 0.00361 0.00404 0.00360 0.00403 0.00430 0.00474 -0.00176 -0.00249 -0.00186 -0.00260 -0.00227 -0.00300 0.00072 0.00070 0.00054 0.00067 0.00065 0.00049 0.00052 0.00050 0.00034 -0.00048 -0.00056 -0.00028 -0.00045 -0.00053 -0.00024 -0.00033 -0.00042 -0.00013 0.00037 0.00034 0.00020 0.00037 0.00034 0.00020 0.00023 0.00020 0.00007 2.37404 2.63294 2.80485 2.63387 2.80504 2.36053 2.36133 2.94660 2.95469 2.95233 2.08569 2.95484 2.91241 2.08933 2.92209 2.08362 2.08880 2.90460 2.09482 2.08559 2.91778 2.09766 2.09388 2.90018 2.89251 2.08950 2.92060 2.09111 2.09707 2.92092 2.09875 2.09902 2.91770 2.09566 2.09599 2.09109 2.08940 2.09131 2.08399 2.08390 2.07590 2.08405 2.08379 2.07594 2.02133 2.02248 1.81116 1.93623 1.93321 1.97047 1.94416 1.86982 1.95398 1.82210 1.97081 1.93450 1.86720 1.91620 1.83138 1.97852 1.89700 1.96233 1.92087 1.87316 1.82986 1.94688 2.00473 1.88807 1.93323 1.85933 1.99005 1.91721 1.86753 1.91142 1.90878 1.86430 1.93272 1.94823 1.92792 1.92376 1.88643 1.84182 2.19068 2.18228 1.91020 1.96148 1.91728 1.90167 1.91645 1.90924 1.85459 1.97336 1.90852 1.91357 1.90454 1.90518 1.85490 2.15440 1.91455 2.21420 2.15509 1.93211 2.19495 1.97182 1.90484 1.90420 1.91274 1.91252 1.85397 1.93688 1.94628 1.93775 1.88102 1.87796 1.88114 1.92186 1.92113 1.82766 1.90792 1.94108 1.94313 1.92242 1.92110 1.82767 1.90724 1.94158 1.94283 0.03163 -3.11754 -1.06677 1.03790 3.12819 0.02045 3.11566 -1.06016 1.04399 3.13391 1.56791 -0.52589 -2.60657 -2.59441 1.59497 -0.48570 -0.52022 -2.61402 1.58849 0.63087 2.77850 -1.42346 -1.46693 0.68070 2.76192 2.71153 -1.42403 0.65719 1.19218 -2.94058 -0.89707 -3.06648 -0.91606 1.12745 -0.91983 1.23059 -3.00908 3.03142 -1.09893 0.91858 -1.22501 0.92782 2.94533 0.86366 3.01650 -1.24918 -2.91342 0.23575 1.26292 -1.87110 -0.79615 2.35302 -0.48223 1.55718 -2.60817 -2.64026 -0.60084 1.51699 1.55580 -2.68798 -0.57014 -2.98094 0.15312 1.22287 -1.92626 -0.80890 2.32517 3.09537 0.95619 -1.06884 0.93940 -1.19978 3.05837 -1.09808 3.04593 1.02090 -3.02085 0.11284 1.09784 -2.05166 -0.90688 2.22681 -1.35861 1.73530 0.79689 -2.39238 2.82966 -0.35962 3.09745 -1.05999 0.96724 -1.04609 1.07965 3.10688 0.98281 3.10855 -1.14741 3.12758 0.99502 -1.02379 0.99960 -1.13296 3.13142 -1.02070 3.12993 1.11112 -1.04646 3.13940 1.04133 1.08166 -1.01567 -3.11374 3.10958 1.01225 -1.08582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000039 0.008961 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083986e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 12 15 19 16 20 15 16 7 8 11 21 10 12 22 9 23 24 12 25 26 13 27 28 15 16 29 14 30 31 17 32 33 18 34 35 36 37 38 39 40 41 42 43 44 1.2563 1.3931 1.4844 1.3938 1.4844 1.249 1.2493 1.5595 1.5636 1.5623 1.1038 1.5636 1.5413 1.1056 1.5464 1.1027 1.1054 1.537 1.1085 1.1036 1.544 1.11 1.1081 1.5348 1.5303 1.1058 1.5456 1.1066 1.1097 1.5457 1.1106 1.1108 1.544 1.109 1.1092 1.1066 1.1057 1.1067 1.1028 1.1027 1.0986 1.1028 1.1027 1.0986 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 15 16 7 7 7 8 8 11 6 6 6 10 10 12 6 6 6 9 9 23 8 8 8 12 12 25 7 7 7 13 13 27 6 6 6 15 15 16 1 1 7 10 10 10 14 14 30 13 13 13 17 17 32 2 2 4 3 3 5 14 14 14 18 18 34 17 17 17 36 36 37 2 2 2 39 39 40 3 3 3 42 42 43 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 8 11 21 11 21 21 10 12 22 12 22 22 9 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 15 16 29 16 29 29 7 9 9 14 30 31 30 31 31 17 32 33 32 33 33 4 11 11 5 11 11 18 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.8218 115.8715 103.7593 110.9385 110.7677 112.9143 111.3731 107.1453 111.9253 104.4032 112.9472 110.82 106.9972 109.7901 104.9378 113.3963 108.6551 112.4512 110.0508 107.3034 104.829 111.512 114.8652 108.1701 110.7858 106.5661 114.0171 109.8366 107.0119 109.5112 109.3608 106.8332 110.7251 111.6042 110.4393 110.2733 108.0762 105.544 125.5122 125.0326 109.4534 112.3718 109.8639 108.9561 109.7996 109.3889 106.2702 113.0635 109.3522 109.6373 109.1226 109.1531 106.2854 123.4627 109.6801 126.8554 123.5062 110.6686 125.7677 112.9676 109.1453 109.1045 109.5899 109.5744 106.2344 110.9838 111.5121 111.0239 107.7696 107.6026 107.7769 110.111 110.0641 104.7093 109.3513 111.2089 111.3221 110.1432 110.0689 104.7075 109.3136 111.2329 111.3036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 19 19 15 15 15 20 20 16 16 16 8 8 8 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 7 8 8 8 21 21 21 6 6 6 12 12 12 22 22 22 6 6 10 10 22 22 6 6 6 23 23 23 24 24 24 8 8 25 25 26 26 7 7 7 27 27 27 28 28 28 6 6 16 16 29 29 6 6 15 15 29 29 10 10 10 30 30 30 31 31 31 13 13 13 32 32 32 33 33 33 14 14 14 34 34 34 35 35 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 15 15 19 19 19 16 16 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 11 39 40 41 5 11 42 43 44 10 12 22 10 12 22 10 12 22 9 23 24 9 23 24 9 23 24 15 16 29 15 16 29 15 16 29 13 27 28 13 27 28 13 27 28 1 9 1 9 1 9 12 25 26 12 25 26 12 25 26 1 7 1 7 1 7 14 30 31 14 30 31 14 30 31 2 4 2 4 2 4 3 5 3 5 3 5 17 32 33 17 32 33 17 32 33 18 34 35 18 34 35 18 34 35 36 37 38 36 37 38 36 37 1.7755 -178.6827 -61.0615 59.5632 179.3057 1.1416 178.5239 -60.734 59.8675 179.5895 89.8232 -30.1073 -149.3386 -148.6501 91.4194 -27.8119 -29.7898 -149.7204 91.0484 36.1615 159.2608 -81.5222 -84.0342 39.0651 158.2821 155.3606 -81.5401 37.6769 68.3496 -168.3996 -51.3233 -175.6599 -52.4092 64.6672 -52.6713 70.5795 -172.3442 173.7638 -62.9066 52.7078 -70.1368 53.1928 168.8072 49.5337 172.8633 -71.5222 -167.0126 13.4572 72.3166 -107.2136 -45.6662 134.8036 -27.6778 89.1358 -149.5016 -151.3832 -34.5696 86.793 89.0523 -154.1341 -32.7715 -170.701 8.832 70.2124 -110.2546 -46.2466 133.2864 177.3469 54.7874 -61.2568 53.841 -68.7186 175.2373 -62.9126 174.5278 58.4837 -173.2883 6.2339 62.6954 -117.7824 -52.2069 127.3153 -77.7418 99.5681 45.7653 -136.9248 162.2574 -20.4327 177.4296 -60.7733 55.3874 -59.9745 61.8226 177.9833 56.2811 178.0782 -65.7611 179.2244 57.0427 -58.6429 57.2984 -64.8834 179.431 -58.4625 179.3558 63.6702 -59.9784 179.855 59.652 61.9537 -58.2128 -178.4158 178.1528 57.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 260.15749999999986 AuxInfo=1/0/N:18,19,20,17,14,13,10,8,9,7,6,12,11,15,16,1,4,5,2,3/E:(2,3)(14,15)(17,18)(19,20)/CRV:12.3,14.3,15.3,16.1,17.1,18.1/rA:44O1OOO1O1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s1s7s9;s10;s13;s2s4s11;s3s5s11;s14;s17;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.837762 0.000000 6.284062 3.459669 0.000000 5.005801 2.303950 3.620367 0.000000 5.978389 3.509265 2.303066 4.623981 0.000000 3.560644 3.687837 2.844044 2.763033 3.473745 0.000000 2.422921 4.223123 4.316188 2.880230 4.758633 1.540347 0.000000 3.534845 4.886041 3.379548 4.288380 3.511805 1.532547 2.428853 0.000000 2.410029 5.330135 4.635441 4.893322 4.160370 2.432109 2.513360 1.523485 0.000000 3.076176 5.405214 5.139130 3.568110 6.014969 2.551033 1.521919 3.229703 3.484388 0.000000 4.250466 2.356962 2.358444 2.441548 2.442932 1.530707 2.539472 2.531691 3.147684 3.835895 0.000000 1.225156 5.061771 5.098438 4.218526 4.941904 2.376753 1.515788 2.356060 1.506069 2.484317 3.199496 0.000000 3.174382 6.166055 6.517394 4.265938 7.266096 3.897509 2.523841 4.594601 4.484013 1.529658 4.962930 3.160606 0.000000 4.465279 7.485575 7.534066 5.405875 8.531427 5.072403 3.882441 5.652039 5.673142 2.527614 6.274464 4.490386 1.529589 0.000000 4.911849 1.367422 2.958336 1.223499 3.513651 2.484705 2.990382 3.859767 4.424488 4.077945 1.521229 4.038868 4.940753 6.218404 0.000000 5.487089 2.906556 1.367665 3.549411 1.223456 2.499019 3.871744 2.923644 3.834562 5.024248 1.521997 4.369034 6.308773 7.518549 2.558454 0.000000 5.201151 8.425550 8.891593 6.392447 9.783088 6.383833 5.049021 7.004164 6.829915 3.885925 7.454791 5.517291 2.525185 1.528389 7.255942 8.795711 0.000000 6.582446 9.749403 9.975792 7.614831 11.041412 7.587447 6.363501 8.140468 8.071481 5.047181 8.747408 6.855449 3.878302 2.520033 8.545049 10.014512 1.520423 0.000000 6.795082 1.431134 4.574104 2.710737 4.866353 4.851372 5.166154 6.179246 6.610403 6.165265 3.690403 6.140439 6.705659 7.938116 2.367791 4.257096 8.719839 10.001977 0.000000 7.550272 4.541848 1.431278 4.974486 2.710094 4.170524 5.684994 4.387098 5.672062 6.447772 3.692276 6.351916 7.873694 8.818120 4.293693 2.368721 10.217578 11.239404 5.564225 0.000000 4.439080 3.977906 2.566068 2.696127 3.909611 1.097974 2.184452 2.160870 3.363991 2.612933 2.158064 3.289363 4.054092 4.992276 2.713082 2.780146 6.389968 7.454517 4.991257 3.844506 0.000000 2.673454 3.686650 4.648959 2.373821 4.984733 2.214018 1.093233 3.340252 3.274206 2.168344 2.614407 2.116806 2.640321 4.113816 2.578552 4.113628 5.051154 6.458129 4.447291 6.069102 2.820246 0.000000 4.454754 5.008688 2.993673 4.811915 2.848652 2.231635 3.418550 1.092878 2.179237 4.276848 2.728573 3.312996 5.671327 6.713495 4.182242 2.521743 8.085558 9.200788 6.376354 3.722656 2.698641 4.221016 0.000000 3.885086 5.761483 3.926859 4.828026 4.441113 2.154880 2.805402 1.098214 2.146995 3.066369 3.448604 2.805210 4.475201 5.274840 4.620743 3.787205 6.701233 7.688812 6.981444 4.826370 2.358588 3.858620 1.753909 0.000000 2.826796 5.059257 4.692734 5.100014 3.684762 2.910383 3.130240 2.178662 1.093319 4.350389 3.082196 2.131817 5.266693 6.567815 4.406813 3.638930 7.644775 8.957911 6.385434 5.657857 3.939546 3.627041 2.433203 3.044292 0.000000 2.709044 6.420498 5.480005 5.897710 5.003204 3.353347 3.324801 2.178530 1.092183 3.966345 4.208615 2.155836 4.870079 5.879798 5.493984 4.765721 7.008971 8.153511 7.699818 6.398964 4.147401 4.162535 2.703773 2.354457 1.798176 0.000000 3.208616 6.207043 5.423657 4.501608 6.260560 2.888504 2.169867 3.042918 3.300658 1.097274 4.351913 2.616713 2.157782 2.728728 4.877255 5.347961 4.162836 5.149131 7.087149 6.613634 2.925042 3.064652 4.077568 2.552382 4.319591 3.501581 0.000000 4.123836 5.284830 4.826166 3.216425 6.095908 2.706519 2.153751 3.626211 4.243920 1.097076 3.921692 3.416107 2.143814 2.752927 3.928540 4.984815 4.157186 5.151525 5.922781 6.097334 2.327705 2.634712 4.552877 3.402059 5.073621 4.793682 1.764739 0.000000 3.803589 2.575967 3.280185 3.090754 2.555560 2.165237 2.730844 2.797176 2.865024 4.214359 1.098150 2.927322 5.155932 6.582941 2.112055 2.124229 7.647510 9.025761 3.920928 4.481671 3.067444 2.657943 2.998782 3.840193 2.483506 3.942872 4.712860 4.541639 0.000000 2.474772 6.540561 7.030026 4.902156 7.461396 4.252739 2.764825 4.717271 4.248762 2.174057 5.256446 2.854987 1.094435 2.144681 5.396639 6.632362 2.739738 4.157156 7.157405 8.386707 4.644567 2.866237 5.802937 4.665497 4.972981 4.512425 2.537681 3.062805 5.230777 0.000000 3.620084 5.697386 6.563705 3.771607 7.324864 4.124452 2.764345 5.099831 5.020932 2.158666 4.914222 3.621488 1.096960 2.159464 4.574291 6.340139 2.742665 4.151671 6.037004 7.964405 4.271426 2.443134 6.131275 5.153328 5.653883 5.573500 3.062698 2.471153 5.098425 1.762426 0.000000 4.519475 8.079394 7.740663 6.070811 8.698182 5.250017 4.171099 5.540795 5.538930 2.767180 6.596975 4.538935 2.161380 1.096807 6.769409 7.736608 2.159722 2.760694 8.672776 8.951897 5.176470 4.637745 6.582399 4.994957 6.519774 5.550650 2.512348 3.112668 6.896749 2.488596 3.066123 0.000000 5.241998 7.417393 7.312790 5.200614 8.580587 5.142155 4.170067 5.864411 6.151192 2.745043 6.327652 5.059018 2.159518 1.096972 6.135373 7.485118 2.158436 2.739503 7.779198 8.549158 4.834588 4.393149 6.867896 5.443183 7.055759 6.441733 3.027232 2.514443 6.800656 3.053562 2.512331 1.764938 0.000000 4.817113 8.712959 9.282229 6.843993 9.937189 6.616406 5.185042 7.093798 6.686525 4.194093 7.662838 5.358545 2.769331 2.162476 7.583737 9.039218 1.096218 2.147154 9.081438 10.625618 6.789373 5.184804 8.186311 6.837893 7.453935 6.773185 4.382681 4.708963 7.707670 2.529695 3.086770 2.501575 3.066520 0.000000 5.476340 8.078014 8.914523 6.064419 9.814624 6.514500 5.163996 7.335125 7.183625 4.166751 7.411216 5.784219 2.749382 2.162840 7.001001 8.806556 1.096236 2.145194 8.206914 10.276379 6.520355 4.941502 8.403634 7.162554 7.905605 7.505339 4.689761 4.328645 7.597385 3.064596 2.509967 3.067692 2.515514 1.764896 0.000000 6.662245 10.252322 10.175827 8.137571 11.216933 7.751785 6.587103 8.110035 8.024435 5.213287 9.025578 6.932425 4.205957 2.781254 8.994317 10.224151 2.168574 1.094749 10.630519 11.387828 7.621644 6.844777 9.152305 7.545135 8.969564 7.965790 5.081314 5.391058 9.301803 4.382930 4.720492 2.570484 3.095028 2.504350 3.064437 0.000000 7.229381 10.465781 10.925028 8.377832 11.920787 8.497859 7.200211 9.077957 8.908074 5.972183 9.588912 7.629785 4.678394 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85919 0.97513 0.83571 1.06491 1.29447 1.03827 0.28427 0.41451 0.26750 1.13232 0.85931 0.94946 0.87719 1.17886 1.05339 1.21844 0.35545 0.19379 0.41071 1.13231 0.85933 0.94824 0.87507 1.15900 1.24516 1.04915 0.33512 0.44635 0.18560 1.13248 0.85917 0.97540 0.84556 1.08936 1.25604 1.05303 0.27812 0.35755 0.34694 1.13249 0.85916 0.97672 0.84062 1.13373 1.02784 1.23346 0.28338 0.32190 0.38533 1.17428 0.81402 0.71841 0.62548 0.84872 0.87560 0.91549 0.01125 0.03679 0.16884 1.17422 0.81392 0.72417 0.59357 0.87305 0.91243 0.88575 0.00214 0.08339 0.05713 1.17422 0.81412 0.72063 0.64429 0.93345 0.86880 0.88826 0.27112 0.08165 0.12022 1.17418 0.81416 0.72737 0.60546 0.90737 0.91649 0.89327 0.18345 0.20257 0.13116 1.17425 0.81408 0.72604 0.63642 0.87051 0.92367 0.88525 0.06444 0.22244 0.15713 1.17419 0.81382 0.72313 0.66414 0.88254 0.86598 0.93593 0.02432 0.06551 0.17419 1.17466 0.81369 0.79597 0.36103 0.79116 0.88796 0.78242 0.10905 0.10472 0.11341 1.17424 0.81416 0.72304 0.61807 0.86402 0.92063 0.89895 0.05611 0.18789 0.14697 1.17427 0.81421 0.72574 0.59828 0.87399 0.91319 0.88662 0.04970 0.18511 0.14555 1.17455 0.81387 0.80224 0.24153 0.80042 0.91741 0.75108 0.09612 0.05917 0.14910 1.17456 0.81377 0.80198 0.25169 0.88871 0.77368 0.80294 0.08161 0.16492 0.05072 1.17426 0.81425 0.72595 0.59018 0.86808 0.91755 0.89021 0.06012 0.19570 0.13754 1.17422 0.81432 0.72674 0.66851 0.89737 0.92191 0.90303 0.17628 0.23269 0.19037 1.17427 0.81432 0.75076 0.66258 0.99090 0.69525 0.98459 0.20485 0.05311 0.19535 1.17427 0.81432 0.75101 0.65972 0.79331 0.96955 0.90633 0.09519 0.18611 0.17107 0.51801 0.18821 0.51726 0.22253 0.52070 0.22978 0.51873 0.24759 0.51237 0.21569 0.51301 0.22574 0.51939 0.26997 0.51680 0.25521 0.51118 0.18920 0.51624 0.23118 0.51856 0.28354 0.51934 0.28698 0.51938 0.29120 0.51922 0.27386 0.51953 0.27910 0.51585 0.27264 0.51639 0.26613 0.51583 0.27327 0.51389 0.24429 0.51411 0.24455 0.51529 0.24220 0.51406 0.24616 0.51381 0.24218 0.51558 0.24546 2.6258 -1.5302 -3.0270 4.2894 -122.9531 -112.5261 -121.0371 -6.4208 -4.0640 -11.4710 -4.1144 6.3127 -2.1983 -6.4208 -4.0640 -11.4710 75.9889 -22.1447 -10.9195 48.4660 -38.1688 -49.6490 60.0473 -13.5185 13.0187 -5.1691 -7691.5261 -1687.6090 -967.9295 -189.1364 -330.9115 -163.4065 -63.3706 -60.5531 -20.4319 -1507.1667 -1360.4539 -464.5889 -84.0998 47.2392 13.3645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.15749999999986 AuxInfo=1/0/N:18,19,20,17,14,13,10,8,9,7,6,12,11,15,16,1,4,5,2,3/E:(2,3)(14,15)(17,18)(19,20)/CRV:12.3,14.3,15.3,16.1,17.1,18.1/rA:44O1OOO1O1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s1s7s9;s10;s13;s2s4s11;s3s5s11;s14;s17;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.927314 0.000000 6.579198 3.229695 0.000000 5.363325 2.328031 3.423065 0.000000 5.917008 3.733724 2.329384 4.697384 0.000000 3.661541 3.768329 3.123026 2.877220 3.415965 0.000000 2.490592 4.311391 4.568590 3.152297 4.709475 1.559458 0.000000 3.656665 4.998700 3.757554 4.427177 3.369645 1.563597 2.456958 0.000000 2.481414 5.457881 4.961344 5.125284 4.037847 2.466312 2.513131 1.546389 0.000000 3.203791 5.509279 5.468450 3.797554 5.989898 2.588010 1.563620 3.274629 3.506640 0.000000 4.332211 2.395110 2.406309 2.493102 2.477468 1.562295 2.571770 2.605346 3.234764 3.891895 0.000000 1.256250 5.162422 5.403564 4.523303 4.870143 2.450127 1.541261 2.443437 1.537021 2.556080 3.274326 0.000000 3.246278 6.387973 6.874089 4.684199 7.301930 3.979354 2.606550 4.633284 4.477292 1.544007 5.090600 3.192269 0.000000 4.591189 7.704699 7.918011 5.771279 8.555818 5.153684 3.978281 5.689324 5.676769 2.566996 6.399600 4.558282 1.545605 0.000000 5.092444 1.393093 2.770824 1.249049 3.609736 2.548257 3.119211 3.952852 4.567404 4.198014 1.534833 4.200011 5.195757 6.452529 0.000000 5.570288 2.911393 1.393791 3.509593 1.249343 2.557988 3.924865 3.012699 3.921026 5.118026 1.530343 4.451114 6.455053 7.668589 2.515033 0.000000 5.323099 8.732451 9.303713 6.868522 9.871083 6.510491 5.185138 7.069841 6.854684 3.952156 7.640113 5.598731 2.578780 1.545748 7.580978 8.997013 0.000000 6.739806 10.076000 10.424146 8.078806 11.131646 7.728305 6.521796 8.212189 8.105065 5.142820 8.947034 6.963827 3.958447 2.576041 8.877302 10.232932 1.544031 0.000000 7.003135 1.484384 4.278894 2.744426 5.127055 4.983759 5.346632 6.343596 6.820510 6.342609 3.777668 6.343034 7.043296 8.262331 2.438348 4.276399 9.160170 10.456446 0.000000 7.864237 4.397581 1.484408 4.836585 2.747058 4.450292 5.960276 4.753146 5.997572 6.812560 3.784534 6.671171 8.267026 9.246372 4.193094 2.439613 10.674497 11.736763 5.318263 0.000000 4.556489 4.017349 2.894797 2.659027 3.886566 1.103762 2.207001 2.218345 3.416349 2.644877 2.162349 3.376847 4.131693 5.069896 2.691814 2.854299 6.508100 7.591299 5.050001 4.185792 0.000000 2.763818 3.768794 4.795817 2.665515 5.016364 2.235750 1.105570 3.403522 3.346638 2.162839 2.652200 2.179820 2.738210 4.206496 2.714506 4.164326 5.210407 6.632630 4.627522 6.257354 2.795240 0.000000 4.561332 5.077837 3.340473 4.870221 2.635197 2.242752 3.437098 1.102656 2.215749 4.328171 2.764818 3.387969 5.720467 6.763241 4.215714 2.576824 8.162765 9.284109 6.482343 4.064009 2.748155 4.268693 0.000000 4.066437 5.866465 4.345787 4.941177 4.288812 2.184599 2.856366 1.105400 2.187547 3.124088 3.513672 2.934545 4.504880 5.298329 4.697854 3.875294 6.743332 7.732932 7.129837 5.246700 2.414359 3.923115 1.778434 0.000000 2.865996 5.227736 4.964704 5.379272 3.575656 2.974799 3.165759 2.208479 1.108537 4.410072 3.204559 2.157299 5.315714 6.621460 4.596243 3.727668 7.727510 9.045466 6.645426 5.917077 4.016906 3.753790 2.450938 3.083310 0.000000 2.770590 6.561065 5.883698 6.150640 4.883046 3.422967 3.346025 2.245981 1.103595 4.010186 4.317913 2.187297 4.834689 5.859598 5.653661 4.888873 6.982566 8.136595 7.921996 6.810477 4.249592 4.240492 2.799876 2.457988 1.773245 0.000000 3.449445 6.267688 5.717824 4.641868 6.131982 2.858417 2.203381 3.023914 3.321650 1.109985 4.359896 2.748421 2.181933 2.763675 4.934897 5.376608 4.230490 5.231112 7.215153 6.933025 2.870914 3.085784 4.067147 2.535065 4.368972 3.568685 0.000000 4.228967 5.306863 5.135475 3.283907 6.086402 2.731214 2.164848 3.699648 4.286541 1.108077 3.930118 3.482135 2.178568 2.832512 3.945655 5.063681 4.248620 5.290232 5.983303 6.465030 2.356504 2.533567 4.631642 3.507308 5.141078 4.882517 1.781083 0.000000 3.864254 2.577709 3.295206 3.206194 2.583884 2.206878 2.754569 2.900081 2.988804 4.273561 1.105847 2.994361 5.274932 6.706974 2.152182 2.114678 7.829004 9.223324 4.004702 4.534592 3.085930 2.703256 3.066800 3.942097 2.650735 4.075663 4.761360 4.544469 0.000000 2.510426 6.759347 7.347167 5.348457 7.434909 4.299162 2.818539 4.701507 4.183531 2.183956 5.361079 2.833398 1.106607 2.184534 5.657248 6.735349 2.829392 4.260287 7.519344 8.728345 4.690924 2.992300 5.795317 4.643557 4.964546 4.395433 2.575830 3.094231 5.334598 0.000000 3.611104 5.972068 6.931598 4.280219 7.454860 4.252024 2.855853 5.184736 5.036994 2.174538 5.086195 3.630179 1.109719 2.181554 4.893742 6.539417 2.795302 4.243457 6.438581 8.380944 4.398881 2.538164 6.227753 5.229076 5.729698 5.553304 3.092140 2.491697 5.236586 1.773178 0.000000 4.700903 8.267187 8.116012 6.385337 8.649541 5.300424 4.260437 5.541688 5.527361 2.816402 6.693505 4.625796 2.181745 1.110614 6.965221 7.848063 2.178891 2.796559 8.960589 9.362101 5.221404 4.735394 6.594098 4.978897 6.550832 5.521157 2.555009 3.211533 7.009172 2.527616 3.097419 0.000000 5.372947 7.616492 7.698975 5.494410 8.632834 5.227315 4.264028 5.921139 6.176613 2.778316 6.446584 5.140937 2.185558 1.110782 6.335136 7.644886 2.179412 2.806268 8.058347 8.992678 4.915660 4.451276 6.938628 5.486604 7.129789 6.460465 3.035550 2.589707 6.914437 3.101128 2.553979 1.777411 0.000000 4.908248 9.002555 9.667929 7.333019 9.980157 6.719407 5.297489 7.130520 6.679466 4.248352 7.826940 5.407251 2.797106 2.177968 7.902063 9.208639 1.108972 2.182215 9.521115 11.048016 6.886845 5.342271 8.232572 6.857025 7.500640 6.702980 4.461223 4.787374 7.871040 2.593583 3.096512 2.536373 3.093147 0.000000 5.566849 8.421800 9.327692 6.582364 9.974536 6.669486 5.310016 7.434955 7.233534 4.229135 7.626962 5.863894 2.809107 2.177577 7.364035 9.044788 1.109159 2.182155 8.690792 10.742877 6.663588 5.104950 8.516600 7.237082 8.020484 7.501547 4.754996 4.398967 7.798594 3.165408 2.568028 3.092517 2.528121 1.774205 0.000000 6.837543 10.544768 10.615515 8.563572 11.240351 7.864730 6.731666 8.148080 8.032870 5.309923 9.195074 7.037417 4.279232 2.844438 9.291253 10.405706 2.198235 1.106574 11.047341 11.869460 7.734268 7.010740 9.199587 7.557346 9.023662 7.926451 5.164713 5.543587 9.477487 4.470844 4.806197 2.611426 3.173944 2.547521 3.108517 0.000000 7.388563 10.838379 11.389195 8.897595 12.048086 8.664323 7.380153 9.169595 8.958314 6.083568 9.821073 7.749225 4.777006 3.539449 9.698843 11.157472 2.204231 1.105685 11.152017 12.731174 8.579373 7.398444 10.254858 8.737746 9.854703 8.974864 6.232590 6.267490 10.031715 4.953792 4.925197 3.814863 3.820821 2.530991 2.529419 1.787137 0.000000 7.327545 10.049148 10.302327 7.924493 11.233563 7.820002 6.740312 8.415538 8.500802 5.292705 9.022830 7.395462 4.286285 2.842558 8.833812 10.258186 2.198833 1.106692 10.334652 11.581646 7.532548 6.829626 9.454162 7.903669 9.461880 8.615286 5.419927 5.207369 9.415917 4.827103 4.481507 3.155452 2.619659 3.109000 2.549760 1.786048 1.787315 0.000000 6.727679 2.131959 5.054405 2.731172 5.856747 5.158395 5.198384 6.597552 6.931981 6.086177 4.147017 6.217581 6.561253 7.759323 2.736947 4.958061 8.512214 9.818122 1.102789 6.226027 5.256916 4.318440 6.905340 7.341036 6.828269 8.012206 7.058251 5.752138 4.288141 7.034726 5.826436 8.551616 7.579215 8.867661 7.948695 10.483698 10.440455 9.713022 0.000000 7.628077 2.131339 4.095030 2.731801 5.406061 5.193911 5.704357 6.588931 7.280906 6.522001 4.125566 6.861690 7.311496 8.396386 2.725407 4.448414 9.358255 10.555167 1.102749 5.025393 5.025227 5.084937 6.691160 7.265528 7.213469 8.372079 7.353524 5.989264 4.602904 7.918329 6.739123 9.082014 8.051811 9.831658 8.900531 11.141399 11.291902 10.322292 1.799481 0.000000 7.665314 2.058750 4.833200 3.807472 5.393897 5.806408 6.211066 7.055871 7.449656 7.315633 4.450940 7.057355 8.001236 9.272554 3.314198 4.748669 10.136645 11.466856 1.098598 5.682174 5.963792 5.490371 7.088395 7.919305 7.128731 8.549732 8.169823 7.022213 4.505940 8.398852 7.387695 9.964997 9.114312 10.442814 9.648538 12.063411 12.135411 11.377474 1.816493 1.817688 0.000000 7.857411 5.198201 2.132423 5.520882 2.733767 4.551375 6.107379 4.486801 5.754292 6.915758 4.133979 6.644470 8.420411 9.355705 4.857613 2.736398 10.827477 11.852266 6.257745 1.102841 4.342798 6.575300 3.638196 4.881656 5.695770 6.431251 6.865373 6.667163 4.819480 8.813292 8.671538 9.342303 9.160180 11.151771 11.004722 11.883485 12.873656 11.742101 7.117982 6.036623 6.638154 0.000000 8.296133 4.342334 2.131382 5.283281 2.734885 5.097062 6.548175 5.411736 6.486005 7.557424 4.145042 7.164389 8.958086 10.037154 4.481577 2.728951 11.419550 12.552405 5.206641 1.102700 4.992880 6.732910 4.671680 6.045500 6.225282 7.332542 7.751413 7.265411 4.702721 9.360343 8.996837 10.203148 9.828225 11.748242 11.431589 12.725513 13.516767 12.429612 6.207457 4.999405 5.356477 1.799064 0.000000 8.563809 4.855293 2.058763 5.004600 3.809973 4.997853 6.471453 5.439375 6.786910 7.141205 4.462984 7.354083 8.590058 9.447023 4.600813 3.315302 10.882421 11.856226 5.540255 1.098622 4.507778 6.739219 4.853894 5.789205 6.821391 7.594362 7.274132 6.635359 5.334414 9.166387 8.674020 9.586871 9.067417 11.355241 10.925315 12.010434 12.863065 11.599442 6.438682 5.032749 5.959752 1.816815 1.817465 0.000000 0.4972909 0.1524252 0.1370394 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= 238 238 238 238 238 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 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= 14196 NPrTT= 71368 LenC2= 12094 LenP2D= 37647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.46D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 238 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -960.354649259350 -960.520063164219 -0.165413904869 -960.655794275626 -0.135731111407 -959.803401884687 0.852392390939 -960.807992309535 -1.004590424848 -960.861948025073 -0.053955715537 -960.879396598414 -0.017448573341 -960.879877675733 -0.000481077319 -960.879904900085 -0.000027224352 -960.879912442786 -0.000007542701 -960.879954969004 -0.000042526217 -960.879957000497 -0.000002031494 -960.879956854275 0.000000146222 -960.879957024425 -0.000000170150 -960.879957031659 -0.000000007234 -960.879957031818 -0.000000000159 -960.879957031936 -0.000000000118 -960.879957031959 -0.000000000023 -960.879957032 18 9.576746629838e+02 -5.566239172350e+03 1.987196247038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03306105e+00 -6.02021606e-01 -1.19092711e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035334194 0.005532486 0.037724582 0.013057267 0.012410909 0.006500963 -0.015116695 -0.010807588 -0.007618195 -0.024679890 -0.026585587 -0.013642233 0.028631770 0.021167256 0.013056139 -0.001180706 -0.004515391 -0.010899005 0.016752981 0.011612985 0.000631362 0.002898946 0.011501943 -0.008271955 0.001800400 0.001052460 -0.012116124 -0.009115649 -0.007996520 0.002096902 -0.005246756 0.002410940 0.000134760 0.009680709 -0.001378884 -0.006005108 -0.003978929 0.004179981 -0.007015648 0.001696006 -0.004129358 0.008319200 0.021620897 0.028272578 0.001370871 -0.027346177 -0.023149902 0.009644446 -0.000445198 0.001582847 -0.005432112 -0.006267463 -0.001959713 0.001300930 0.004251816 -0.024350799 0.005160582 0.017424874 0.003783291 -0.016415258 0.002163597 -0.005024582 -0.001399478 -0.003014693 -0.007507233 -0.000617226 0.007685895 -0.000589709 -0.002865241 -0.002340876 0.001443943 -0.004601351 0.004126381 0.003938795 0.006984567 -0.001236900 0.007003120 0.006774281 -0.000943041 0.006932343 -0.003603101 0.003709827 -0.003783118 -0.004913415 0.003587373 0.002813682 0.004755970 0.001041219 0.004106574 0.006872246 0.002099605 -0.006584824 0.002661721 -0.001862534 0.007215895 -0.003267844 0.000972039 -0.004161246 -0.007407973 -0.000192649 0.003823970 0.007007518 0.002943869 -0.006319145 0.004023988 -0.002309150 0.006128193 -0.003409569 -0.007801488 -0.002554574 0.001167450 0.000648368 -0.003868541 -0.006252559 -0.006413534 -0.003915250 0.000258708 -0.003422032 -0.004559250 -0.004992823 0.005028810 0.003051368 0.002719706 0.004253961 0.006116415 0.001581960 0.006724837 0.000962189 0.003374868 -0.004552893 -0.003302951 -0.003377501 0.037724582 0.009990439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.900838658844 -960.900959662537 -0.000121003693 -960.900960141068 -0.000000478531 -960.901195123704 -0.000234982637 -960.901180568320 0.000014555384 -960.901197630399 -0.000017062079 -960.901197730482 -0.000000100083 -960.901197929405 -0.000000198923 -960.901197935025 -0.000000005620 -960.901197935516 -0.000000000491 -960.901197935534 -0.000000000018 -960.901197936 11 9.562562048842e+02 -5.497193264834e+03 1.953636509648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206126 IEndB= 206126 NGot= 402653184 MDV= 402525451 LenX= 402525451 LenY= 402463506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822243 -18.819533 -18.775465 -18.774644 -18.754498 -10.044750 -10.042931 -9.984826 -9.961652 -9.959162 -9.946366 -9.923982 -9.910804 -9.906368 -9.905134 -9.898458 -9.882299 -9.881703 -9.880077 -9.874635 -1.026134 -1.019060 -0.949595 -0.945842 -0.944318 -0.786859 -0.735257 -0.718067 -0.688463 -0.673306 -0.662018 -0.641168 -0.613741 -0.588651 -0.539126 -0.534853 -0.526418 -0.510753 -0.504859 -0.484337 -0.470095 -0.457729 -0.443597 -0.430682 -0.421661 -0.419985 -0.416315 -0.412196 -0.407748 -0.393458 -0.385428 -0.382585 -0.376131 -0.373117 -0.361687 -0.356126 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0.584421 0.596413 0.618695 0.640646 0.655565 0.675921 0.714200 0.718307 0.722295 0.746421 0.782760 0.787663 0.800511 0.806777 0.818361 0.825127 0.836956 0.844529 0.851918 0.864089 0.874273 0.891126 0.901780 0.933858 0.941946 0.970364 0.980760 0.992346 1.000008 1.006988 1.026323 1.035918 1.044632 1.045496 1.050098 1.062761 1.080993 1.084707 1.088324 1.098692 1.101117 1.106475 1.117690 1.134744 1.159466 1.171184 1.186209 1.192910 1.200982 1.225359 1.242818 1.255039 1.282590 1.316922 1.353373 1.381099 1.440906 1.483297 1.543342 1.673561 1.691342 1.725967 1.750308 1.753502 22.372339 22.434802 22.492120 22.501235 22.506135 22.532877 22.571422 22.597092 22.629383 22.652648 22.669915 22.677379 22.683993 22.700098 22.704927 41.495956 41.499863 41.548537 41.553114 41.563454 29.115784 29.115687 29.116617 29.116683 29.116620 15.955863 15.956495 15.956151 15.958383 15.958358 15.954190 15.958075 15.955904 15.957105 15.955660 15.957488 15.958948 15.958262 15.957441 15.957727 2.458834 2.527598 2.650670 2.824706 2.827500 1.399183 1.537992 1.351389 1.373003 1.683878 1.573107 1.467587 1.564108 1.446084 1.850538 1.538458 1.354634 1.493977 1.330671 1.399371 1.403726 1.288262 1.484367 1.268466 1.556468 1.319070 1.676340 1.532394 1.838975 1.196351 1.353242 1.468391 1.278240 1.153958 1.390530 1.359702 1.395619 1.310695 1.464709 1.654033 1.689248 1.769088 1.655168 1.542254 1.573565 1.407267 1.598573 1.258975 1.148852 1.220706 2.241220 1.299843 2.091540 1.572598 2.368012 2.448810 2.258119 2.190632 2.160127 2.312916 1.864092 2.092674 1.262123 1.128070 1.255783 1.127069 1.033526 1.080765 1.204717 1.236841 1.238829 1.287499 1.445038 1.528196 1.714301 1.320431 1.447904 1.384177 1.380780 1.264099 1.192505 1.256943 1.281602 1.294590 1.257351 1.442193 1.457833 1.014965 1.367074 1.281062 1.398407 1.448870 1.463465 1.496108 1.656603 1.465248 1.862463 1.368834 1.395383 1.623777 1.498951 1.448845 1.518317 1.914015 1.614582 1.695005 1.899286 1.254443 1.516595 1.824917 1.846756 1.256469 1.672115 1.697125 1.714673 1.934803 1.454628 1.873092 1.595611 1.947746 1.619909 1.933634 1.923623 1.954336 2.011698 2.086532 1.824357 2.049981 2.405904 1.909442 2.196468 2.175388 1.986500 2.262664 2.374047 2.569651 2.670137 2.210658 2.200144 2.891907 2.228625 1.903927 2.258176 2.233808 1.944005 2.020121 2.111834 2.085095 2.328484 2.465556 2.591525 2.464783 2.470004 2.446400 2.418293 2.681868 2.609463 2.342231 2.598661 2.719270 2.812110 2.654454 2.832383 2.969387 2.839307 2.904663 2.855391 3.016738 2.826917 3.057990 2.882982 3.043489 2.970887 2.774382 2.672554 2.617247 2.692316 2.787820 2.692785 2.598585 2.665335 2.778280 2.600496 2.706807 2.666998 2.835100 2.761498 2.906268 2.812782 2.642114 2.658257 2.762819 2.971979 2.769054 2.796365 2.920102 2.915644 2.895422 2.933516 2.910880 2.881508 3.125512 3.056589 5.132970 5.073581 5.158698 5.391633 5.403462 57.405549 57.413971 57.392360 57.394893 57.397252 57.414281 57.401356 57.413022 57.408929 57.396853 57.384699 57.379763 57.385382 57.390005 57.380567 105.848758 105.848215 105.839438 105.839802 105.842592 9.562562048842D+02 PT4805S 2017-07-29T17:04:21.000+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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.166426 -0.228935 -0.235332 -0.193633 -0.194633 -0.188869 -0.119776 -0.516761 -0.555488 -0.474227 -0.323753 0.065938 -0.404069 -0.366659 0.194528 0.195421 -0.373849 -0.705437 -0.525975 -0.520877 0.293783 0.260211 0.249513 0.233676 0.271947 0.261249 0.210640 0.227990 0.299622 0.252582 0.197907 0.193682 0.189413 0.206925 0.201366 0.211508 0.217474 0.210908 0.241820 0.241339 0.242506 0.239780 0.244011 0.238962 0.00000 -10.04475 -10.04293 -9.98483 -9.96165 -9.95916 -9.94637 -9.92398 -9.91080 -9.90637 -9.90513 -9.89846 -9.88230 -9.88170 -9.88008 -9.87464 -1.02613 -1.01906 -0.94960 -0.94584 -0.94432 -0.78686 -0.73526 -0.71807 -0.68846 -0.67331 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85913 0.97839 0.85440 1.03444 1.30310 1.03107 0.30106 0.42705 0.26943 1.13241 0.85925 0.95259 0.89562 1.17014 1.03669 1.20638 0.36637 0.22838 0.41490 1.13241 0.85926 0.95271 0.89293 1.11793 1.21931 1.07578 0.32886 0.42627 0.25771 1.13253 0.85914 0.97711 0.85669 1.08885 1.23221 1.05512 0.32180 0.35160 0.34363 1.13254 0.85912 0.97745 0.85606 1.14414 1.03498 1.19570 0.33433 0.29081 0.39832 1.17436 0.81403 0.71943 0.64133 0.82918 0.86988 0.90592 0.02308 0.04433 0.15858 1.17431 0.81396 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0.20252 0.05601 0.19972 1.17437 0.81431 0.75221 0.67534 0.76526 0.96248 0.90108 0.09701 0.18665 0.17257 0.51453 0.21120 0.51207 0.23644 0.51435 0.23484 0.51466 0.25696 0.50531 0.23065 0.50793 0.23703 0.51423 0.28038 0.51189 0.26320 0.50631 0.19756 0.51132 0.24543 0.51305 0.29975 0.51364 0.29983 0.51359 0.30023 0.51391 0.28465 0.51415 0.28935 0.51102 0.27944 0.51137 0.27284 0.51098 0.28005 0.50961 0.24626 0.50966 0.24615 0.51256 0.24956 0.50973 0.24774 0.50931 0.24400 0.51255 0.25024 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.190609 -0.262733 -0.263182 -0.218688 -0.223459 -0.180126 -0.140658 -0.494643 -0.535667 -0.452244 -0.306223 0.093203 -0.385066 -0.353930 0.215990 0.225081 -0.361843 -0.697944 -0.504457 -0.501279 0.274274 0.251492 0.250807 0.228381 0.264040 0.255041 0.205390 0.224902 0.296132 0.243249 0.187198 0.186528 0.186177 0.201432 0.196501 0.209535 0.215797 0.208966 0.244128 0.244194 0.237882 0.242525 0.246688 0.237217 0.00000 1.10653774e+00 -6.24142138e-01 -1.19398111e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8125 -1.5864 -3.0348 4.4314 -116.3545 -114.5654 -123.5085 -8.0340 -2.7396 -11.4465 1.7883 3.5774 -5.3657 -8.0340 -2.7396 -11.4465 107.4765 -25.4104 -13.3583 40.9133 -48.6378 -50.9082 60.3210 -12.3217 15.1319 -5.2538 -7954.9048 -1727.8231 -970.1746 -142.4847 -290.9641 -126.0479 -94.0945 -17.9456 -53.7989 -1617.5213 -1443.4978 -470.7749 -91.0732 55.6964 36.5686 0 -960.9011979 9.281E-9 7.838E-5 1.3295592,2.6597151,-3.9892743,-5.9730545,-2.0368569,-8.5101959 C01 [X(C15H24O5)] 1.1065377 -0.6241421 -1.1939811 @ 0.000012970 0.000006142 0.000023399 0.000062386 -0.000193278 0.000114666 0.000087104 0.000088415 -0.000050050 -0.000039177 -0.000110350 -0.000041541 0.000161362 0.000230181 0.000028498 -0.000070225 -0.000046784 0.000136483 0.000069552 0.000123062 -0.000138904 -0.000101749 0.000066021 -0.000082226 0.000120848 -0.000164075 -0.000119431 -0.000016118 -0.000042236 0.000084618 -0.000328916 0.000108742 0.000076977 -0.000018934 -0.000013615 -0.000034143 -0.000073986 0.000005027 -0.000060923 0.000007665 -0.000033711 0.000084610 0.000061399 0.000271738 -0.000042782 -0.000018423 -0.000378805 -0.000032620 -0.000013543 0.000022171 -0.000075490 -0.000021057 -0.000019203 0.000031152 0.000114842 0.000111838 0.000051239 -0.000070781 -0.000122644 -0.000093143 0.000011829 -0.000001038 0.000051222 0.000017286 -0.000027427 -0.000002854 -0.000011014 -0.000062098 0.000047443 0.000029149 0.000029117 0.000034991 -0.000031060 0.000072415 0.000024509 -0.000007826 0.000020508 0.000028596 -0.000015981 0.000000761 -0.000034378 0.000004941 0.000044805 0.000008410 0.000050811 -0.000032706 -0.000075609 0.000029938 -0.000018349 -0.000016102 0.000002050 0.000008969 0.000008155 0.000003731 -0.000014794 -0.000006537 -0.000004420 0.000022668 0.000016981 0.000013741 -0.000009514 0.000008889 0.000002197 0.000019237 0.000011686 0.000018947 -0.000014713 0.000008541 0.000017741 0.000010553 -0.000001476 -0.000003285 0.000017217 0.000017752 -0.000003902 -0.000022607 -0.000034568 -0.000055745 -0.000028953 0.000012879 -0.000042636 0.000000155 -0.000032489 0.000044701 -0.000007886 0.000028361 -0.000001925 0.000054980 -0.000003869 0.000005511 0.000030065 0.000039078 260.15749999999986 AuxInfo=1/0/N:18,19,20,17,14,13,10,8,9,7,6,12,11,15,16,1,4,5,2,3/E:(2,3)(14,15)(17,18)(19,20)/CRV:12.3,14.3,15.3,16.1,17.1,18.1/rA:44O1OOO1O1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s1s7s9;s10;s13;s2s4s11;s3s5s11;s14;s17;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000103546 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:18,19,20,17,14,13,10,8,9,7,6,12,11,15,16,1,4,5,2,3/E:(2,3)(14,15)(17,18)(19,20)/CRV:12.3,14.3,15.3,16.1,17.1,18.1/rA:44O1OOO1O1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s1s7s9;s10;s13;s2s4s11;s3s5s11;s14;s17;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16254.inp" -scrdir="/scratch/" chk=000103546-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 000103546 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000343 0.000079 0.076841 0.023327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.266830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1626.3993531055 248 576 248 77 77 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 0 260.15749999999986 AuxInfo=1/0/N:18,19,20,17,14,13,10,8,9,7,6,12,11,15,16,1,4,5,2,3/E:(2,3)(14,15)(17,18)(19,20)/CRV:12.3,14.3,15.3,16.1,17.1,18.1/rA:44O1OOO1O1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s1s7s9;s10;s13;s2s4s11;s3s5s11;s14;s17;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.927313 0.000000 6.579198 3.229695 0.000000 5.363324 2.328031 3.423065 0.000000 5.917007 3.733723 2.329384 4.697385 0.000000 3.661540 3.768329 3.123027 2.877221 3.415965 0.000000 2.490592 4.311391 4.568590 3.152296 4.709475 1.559457 0.000000 3.656665 4.998700 3.757555 4.427177 3.369645 1.563596 2.456958 0.000000 2.481413 5.457881 4.961345 5.125284 4.037848 2.466311 2.513130 1.546390 0.000000 3.203791 5.509278 5.468450 3.797553 5.989898 2.588010 1.563620 3.274629 3.506640 0.000000 4.332211 2.395110 2.406308 2.493102 2.477468 1.562296 2.571770 2.605346 3.234765 3.891895 0.000000 1.256250 5.162422 5.403565 4.523302 4.870143 2.450126 1.541261 2.443437 1.537021 2.556079 3.274327 0.000000 3.246278 6.387973 6.874089 4.684199 7.301930 3.979354 2.606550 4.633285 4.477291 1.544007 5.090600 3.192269 0.000000 4.591189 7.704699 7.918012 5.771278 8.555818 5.153683 3.978281 5.689324 5.676769 2.566996 6.399600 4.558282 1.545604 0.000000 5.092443 1.393093 2.770824 1.249049 3.609736 2.548257 3.119211 3.952852 4.567404 4.198013 1.534833 4.200011 5.195757 6.452529 0.000000 5.570288 2.911393 1.393791 3.509593 1.249344 2.557989 3.924865 3.012699 3.921027 5.118026 1.530342 4.451114 6.455053 7.668589 2.515033 0.000000 5.323099 8.732451 9.303713 6.868522 9.871083 6.510491 5.185138 7.069841 6.854683 3.952156 7.640114 5.598731 2.578780 1.545748 7.580978 8.997013 0.000000 6.739805 10.076001 10.424146 8.078806 11.131646 7.728305 6.521796 8.212189 8.105064 5.142820 8.947035 6.963827 3.958447 2.576041 8.877302 10.232933 1.544031 0.000000 7.003134 1.484384 4.278893 2.744426 5.127055 4.983759 5.346632 6.343596 6.820510 6.342609 3.777668 6.343034 7.043296 8.262331 2.438348 4.276399 9.160170 10.456446 0.000000 7.864237 4.397580 1.484408 4.836586 2.747058 4.450293 5.960276 4.753146 5.997572 6.812560 3.784534 6.671171 8.267026 9.246372 4.193094 2.439613 10.674497 11.736764 5.318262 0.000000 4.556489 4.017349 2.894797 2.659028 3.886566 1.103763 2.207001 2.218345 3.416348 2.644877 2.162349 3.376847 4.131694 5.069896 2.691815 2.854299 6.508101 7.591299 5.050001 4.185792 0.000000 2.763818 3.768793 4.795817 2.665514 5.016364 2.235750 1.105570 3.403522 3.346638 2.162839 2.652201 2.179821 2.738211 4.206497 2.714506 4.164326 5.210407 6.632630 4.627522 6.257354 2.795241 0.000000 4.561332 5.077837 3.340473 4.870221 2.635197 2.242752 3.437098 1.102656 2.215749 4.328171 2.764818 3.387969 5.720468 6.763241 4.215714 2.576824 8.162766 9.284110 6.482343 4.064009 2.748155 4.268693 0.000000 4.066437 5.866465 4.345787 4.941177 4.288812 2.184599 2.856366 1.105401 2.187547 3.124088 3.513673 2.934545 4.504880 5.298329 4.697855 3.875294 6.743332 7.732932 7.129837 5.246700 2.414359 3.923115 1.778434 0.000000 2.865997 5.227736 4.964704 5.379273 3.575656 2.974799 3.165759 2.208479 1.108537 4.410072 3.204560 2.157300 5.315715 6.621460 4.596243 3.727669 7.727510 9.045466 6.645426 5.917077 4.016906 3.753790 2.450938 3.083310 0.000000 2.770590 6.561065 5.883698 6.150640 4.883046 3.422966 3.346025 2.245981 1.103595 4.010186 4.317913 2.187297 4.834689 5.859598 5.653661 4.888874 6.982566 8.136595 7.921996 6.810477 4.249592 4.240492 2.799876 2.457988 1.773245 0.000000 3.449445 6.267688 5.717824 4.641868 6.131982 2.858417 2.203381 3.023914 3.321649 1.109986 4.359896 2.748420 2.181933 2.763675 4.934897 5.376608 4.230490 5.231112 7.215154 6.933026 2.870914 3.085785 4.067148 2.535065 4.368972 3.568685 0.000000 4.228966 5.306863 5.135476 3.283907 6.086403 2.731214 2.164848 3.699648 4.286541 1.108077 3.930119 3.482135 2.178568 2.832511 3.945655 5.063682 4.248619 5.290232 5.983303 6.465030 2.356505 2.533567 4.631642 3.507308 5.141078 4.882517 1.781083 0.000000 3.864253 2.577708 3.295206 3.206194 2.583884 2.206878 2.754569 2.900081 2.988804 4.273560 1.105847 2.994361 5.274932 6.706974 2.152181 2.114678 7.829003 9.223324 4.004702 4.534592 3.085930 2.703256 3.066800 3.942097 2.650736 4.075663 4.761359 4.544469 0.000000 2.510425 6.759347 7.347168 5.348457 7.434909 4.299162 2.818539 4.701507 4.183530 2.183956 5.361080 2.833398 1.106608 2.184535 5.657248 6.735349 2.829393 4.260288 7.519344 8.728345 4.690925 2.992300 5.795316 4.643557 4.964545 4.395433 2.575830 3.094231 5.334598 0.000000 3.611104 5.972067 6.931598 4.280218 7.454860 4.252023 2.855852 5.184736 5.036993 2.174537 5.086195 3.630178 1.109719 2.181554 4.893741 6.539417 2.795302 4.243457 6.438581 8.380944 4.398881 2.538164 6.227753 5.229076 5.729698 5.553304 3.092140 2.491697 5.236585 1.773179 0.000000 4.700903 8.267187 8.116012 6.385337 8.649542 5.300424 4.260437 5.541688 5.527360 2.816403 6.693506 4.625796 2.181745 1.110615 6.965221 7.848064 2.178892 2.796559 8.960590 9.362102 5.221404 4.735395 6.594098 4.978897 6.550832 5.521157 2.555009 3.211533 7.009172 2.527617 3.097419 0.000000 5.372948 7.616492 7.698975 5.494410 8.632835 5.227316 4.264028 5.921139 6.176613 2.778316 6.446585 5.140937 2.185558 1.110782 6.335137 7.644887 2.179412 2.806268 8.058348 8.992678 4.915660 4.451277 6.938628 5.486605 7.129789 6.460466 3.035550 2.589707 6.914437 3.101130 2.553979 1.777411 0.000000 4.908248 9.002555 9.667929 7.333018 9.980157 6.719406 5.297488 7.130520 6.679465 4.248352 7.826941 5.407251 2.797106 2.177968 7.902062 9.208639 1.108971 2.182214 9.521115 11.048016 6.886845 5.342271 8.232572 6.857025 7.500640 6.702979 4.461222 4.787374 7.871039 2.593583 3.096512 2.536373 3.093147 0.000000 5.566849 8.421801 9.327693 6.582364 9.974537 6.669486 5.310016 7.434956 7.233534 4.229135 7.626963 5.863894 2.809107 2.177578 7.364035 9.044789 1.109159 2.182154 8.690793 10.742878 6.663589 5.104951 8.516601 7.237083 8.020485 7.501548 4.754997 4.398968 7.798594 3.165409 2.568028 3.092518 2.528121 1.774205 0.000000 6.837543 10.544768 10.615515 8.563572 11.240351 7.864730 6.731666 8.148080 8.032869 5.309923 9.195075 7.037417 4.279232 2.844438 9.291252 10.405706 2.198236 1.106574 11.047341 11.869460 7.734268 7.010740 9.199587 7.557346 9.023662 7.926451 5.164713 5.543586 9.477486 4.470844 4.806197 2.611426 3.173943 2.547522 3.108516 0.000000 7.388563 10.838378 11.389195 8.897594 12.048085 8.664322 7.380153 9.169595 8.958313 6.083568 9.821073 7.749225 4.777005 3.539449 9.698842 11.157471 2.204231 1.105685 11.152016 12.731174 8.579373 7.398443 10.254858 8.737746 9.854702 8.974864 6.232590 6.267490 10.031715 4.953792 4.925197 3.814863 3.820821 2.530991 2.529418 1.787137 0.000000 7.327544 10.049148 10.302328 7.924492 11.233563 7.820002 6.740312 8.415538 8.500801 5.292705 9.022831 7.395461 4.286284 2.842557 8.833812 10.258186 2.198832 1.106692 10.334652 11.581646 7.532549 6.829626 9.454162 7.903669 9.461880 8.615285 5.419927 5.207369 9.415916 4.827103 4.481507 3.155452 2.619658 3.108999 2.549760 1.786048 1.787315 0.000000 6.727679 2.131959 5.054405 2.731173 5.856747 5.158396 5.198385 6.597553 6.931982 6.086177 4.147018 6.217581 6.561254 7.759323 2.736947 4.958061 8.512214 9.818122 1.102789 6.226027 5.256917 4.318440 6.905340 7.341037 6.828270 8.012207 7.058252 5.752138 4.288141 7.034726 5.826436 8.551617 7.579216 8.867661 7.948696 10.483698 10.440455 9.713022 0.000000 7.628076 2.131339 4.095030 2.731801 5.406062 5.193912 5.704357 6.588931 7.280906 6.522001 4.125566 6.861690 7.311496 8.396386 2.725407 4.448414 9.358255 10.555167 1.102750 5.025392 5.025228 5.084937 6.691160 7.265528 7.213470 8.372079 7.353525 5.989264 4.602904 7.918329 6.739123 9.082015 8.051812 9.831658 8.900532 11.141399 11.291902 10.322292 1.799481 0.000000 7.665313 2.058751 4.833200 3.807472 5.393898 5.806408 6.211066 7.055872 7.449656 7.315632 4.450940 7.057355 8.001236 9.272554 3.314198 4.748669 10.136645 11.466856 1.098598 5.682174 5.963792 5.490370 7.088395 7.919305 7.128731 8.549732 8.169823 7.022214 4.505940 8.398851 7.387694 9.964997 9.114312 10.442813 9.648538 12.063411 12.135411 11.377474 1.816493 1.817688 0.000000 7.857410 5.198200 2.132422 5.520882 2.733767 4.551375 6.107378 4.486800 5.754292 6.915757 4.133978 6.644470 8.420410 9.355704 4.857612 2.736397 10.827477 11.852266 6.257744 1.102841 4.342797 6.575299 3.638195 4.881655 5.695769 6.431250 6.865372 6.667163 4.819479 8.813291 8.671537 9.342303 9.160180 11.151770 11.004722 11.883484 12.873655 11.742100 7.117982 6.036623 6.638154 0.000000 8.296133 4.342334 2.131382 5.283281 2.734885 5.097063 6.548175 5.411736 6.486005 7.557424 4.145042 7.164389 8.958086 10.037154 4.481578 2.728951 11.419551 12.552405 5.206641 1.102700 4.992880 6.732910 4.671680 6.045500 6.225282 7.332542 7.751413 7.265411 4.702721 9.360343 8.996837 10.203148 9.828225 11.748242 11.431589 12.725513 13.516767 12.429612 6.207457 4.999405 5.356478 1.799064 0.000000 8.563809 4.855293 2.058763 5.004601 3.809973 4.997854 6.471453 5.439375 6.786910 7.141205 4.462984 7.354083 8.590058 9.447023 4.600813 3.315302 10.882422 11.856226 5.540255 1.098622 4.507778 6.739219 4.853894 5.789205 6.821391 7.594361 7.274133 6.635360 5.334413 9.166387 8.674019 9.586872 9.067418 11.355241 10.925316 12.010434 12.863065 11.599442 6.438682 5.032749 5.959752 1.816815 1.817465 0.000000 C15H24O5 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 0 260.15749999999986 AuxInfo=1/0/N:18,19,20,17,14,13,10,8,9,7,6,12,11,15,16,1,4,5,2,3/E:(2,3)(14,15)(17,18)(19,20)/CRV:12.3,14.3,15.3,16.1,17.1,18.1/rA:44O1OOO1O1CCCCCCC3CCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s7;s6;s1s7s9;s10;s13;s2s4s11;s3s5s11;s14;s17;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972909 0.1524252 0.1370394 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= 14196 NPrTT= 71368 LenC2= 12094 LenP2D= 37647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.46D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -960.394074848022 -960.540177907033 -0.146103059011 -960.650211071784 -0.110033164751 -959.851027160218 0.799183911566 -960.844675626063 -0.993648465845 -960.895371333539 -0.050695707475 -960.900731290455 -0.005359956916 -960.900980322438 -0.000249031983 -960.900993167059 -0.000012844621 -960.900998346314 -0.000005179255 -960.901195014857 -0.000196668543 -960.901196586270 -0.000001571413 -960.901196152286 0.000000433984 -960.901196657607 -0.000000505322 -960.901196674921 -0.000000017314 -960.901196675362 -0.000000000441 -960.901196675429 -0.000000000067 -960.901196675459 -0.000000000030 -960.901196675 18 9.562561662204e+02 -5.497193183746e+03 1.953636467744e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206542 IEndB= 206542 NGot= 402653184 MDV= 402525035 LenX= 402525035 LenY= 402463090 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.87D+02 2.86D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.18D+02 2.54D+00. 132 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.46D-01 2.88D-02. 132 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 8.11D-05 7.36D-04. 72 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.99D-09 4.01D-06. 4 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 3.04D-13 7.88D-08. 1 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.85D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 605 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.166 -5.545 166.723 3.896 1.777 150.469 290.653 -21.642 278.490 -2.778 23.671 276.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5050S 2017-07-29T17:25:56.000+02:00 -18.82224 -18.81954 -18.77547 -18.77464 -18.75450 -10.04475 -10.04293 -9.98483 -9.96165 -9.95916 -9.94637 -9.92398 -9.91081 -9.90637 -9.90513 -9.89846 -9.88230 -9.88170 -9.88008 -9.87463 -1.02613 -1.01906 -0.94960 -0.94584 -0.94432 -0.78686 -0.73526 -0.71807 -0.68846 -0.67331 -0.66202 -0.64117 -0.61374 -0.58865 -0.53913 -0.53485 -0.52642 -0.51075 -0.50486 -0.48434 -0.47010 -0.45773 -0.44360 -0.43068 -0.42166 -0.41999 -0.41631 -0.41220 -0.40775 -0.39346 -0.38543 -0.38258 -0.37613 -0.37312 -0.36169 -0.35613 -0.35241 -0.34780 -0.34298 -0.33332 -0.32489 -0.31921 -0.31914 -0.31398 -0.30867 -0.30405 -0.29294 -0.29222 -0.28189 -0.27704 -0.27259 -0.26827 -0.26795 -0.26434 -0.24965 -0.23346 -0.19299 -0.06908 -0.06473 -0.05426 0.02411 0.03329 0.07412 0.07675 0.08599 0.08928 0.09510 0.09535 0.10567 0.11207 0.11695 0.12377 0.13315 0.13845 0.14090 0.15010 0.15180 0.15420 0.15711 0.15888 0.16150 0.16490 0.16773 0.17281 0.17432 0.18007 0.18210 0.18495 0.18973 0.19268 0.20245 0.20418 0.20938 0.21216 0.21876 0.22563 0.22803 0.23075 0.23651 0.24130 0.24543 0.24839 0.25022 0.25552 0.25977 0.26629 0.27767 0.28269 0.28501 0.29459 0.30078 0.31049 0.31885 0.32286 0.32979 0.33794 0.34419 0.35226 0.35681 0.36269 0.36751 0.37837 0.38770 0.39550 0.40121 0.41065 0.42532 0.43084 0.43539 0.44425 0.45751 0.46396 0.47066 0.48464 0.48950 0.49894 0.50318 0.50500 0.50970 0.51465 0.52572 0.54087 0.55251 0.55654 0.58442 0.59641 0.61870 0.64064 0.65556 0.67592 0.71420 0.71830 0.72229 0.74641 0.78276 0.78766 0.80051 0.80677 0.81836 0.82513 0.83696 0.84452 0.85191 0.86409 0.87427 0.89112 0.90178 0.93386 0.94195 0.97037 0.98076 0.99234 1.00001 1.00699 1.02633 1.03592 1.04463 1.04549 1.05010 1.06275 1.08099 1.08471 1.08832 1.09870 1.10112 1.10648 1.11769 1.13474 1.15946 1.17118 1.18621 1.19291 1.20098 1.22536 1.24282 1.25504 1.28259 1.31692 1.35338 1.38110 1.44091 1.48330 1.54334 1.67355 1.69134 1.72597 1.75030 1.75350 22.37234 22.43480 22.49212 22.50124 22.50614 22.53288 22.57142 22.59709 22.62938 22.65265 22.66991 22.67738 22.68399 22.70010 22.70493 41.49596 41.49986 41.54854 41.55311 41.56345 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.190580 -0.262730 -0.263183 -0.218678 -0.223468 -0.180030 -0.140725 -0.494673 -0.535615 -0.452166 -0.306272 0.093095 -0.385065 -0.353924 0.215958 0.225113 -0.361820 -0.697958 -0.504444 -0.501288 0.274261 0.251514 0.250806 0.228387 0.264031 0.255031 0.205383 0.224895 0.296140 0.243249 0.187200 0.186523 0.186173 0.201429 0.196497 0.209537 0.215797 0.208968 0.244125 0.244194 0.237880 0.242523 0.246691 0.237220 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.190580 -0.262730 -0.263183 -0.218678 -0.223468 0.094231 0.110789 -0.015481 -0.016552 -0.021889 -0.010133 0.093095 0.045384 0.018773 0.215958 0.225113 0.036106 -0.063656 0.221755 0.225146 0.00000 1.12656731e+00 6.38279648e-01 1.16747072e+00 2.06166366e+02 -5.54459707e+00 1.66723220e+02 3.89555093e+00 1.77707912e+00 1.50468565e+02 -5.2152 -2.8647 0.0007 0.0007 0.0009 8.5534 21.0188 26.6481 28.9282 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7390 26.6096 28.8211 40.5633 43.5008 58.1722 68.9242 83.7928 90.1052 98.1656 103.9428 110.0726 116.1240 125.8766 154.3248 169.6997 183.4772 189.3815 193.3614 219.1184 236.1819 279.0978 292.8820 305.8287 333.9442 390.5134 393.1866 443.8017 448.8746 498.7800 539.0394 566.9490 605.3424 652.8273 685.9646 719.3260 722.6573 732.4880 754.0499 777.2078 786.6521 814.3394 851.3849 857.2031 887.9737 908.8858 933.7800 951.0236 971.3673 985.5522 988.7030 1006.6437 1025.2092 1034.4529 1059.6125 1071.4346 1082.8590 1091.7340 1112.9754 1114.6831 1118.4576 1126.5965 1149.2666 1150.1820 1153.2623 1162.7192 1170.1668 1181.8221 1195.9679 1225.4744 1238.4408 1244.2626 1255.3849 1265.3181 1279.3237 1285.7582 1287.2821 1289.8662 1302.9691 1313.9094 1323.3068 1344.6233 1350.7451 1358.4616 1389.1463 1422.0030 1422.9413 1430.9126 1453.8183 1454.1214 1460.0468 1462.4813 1463.3587 1464.2042 1470.6836 1477.7096 1480.2193 1482.5209 1488.9632 1632.0502 1646.2295 1655.8893 2948.8887 2959.0533 2967.6534 2970.8326 2975.1731 2991.1273 2992.7504 3006.5538 3006.9465 3010.6583 3013.9945 3022.3110 3028.3206 3031.6825 3050.4354 3052.3838 3067.6101 3067.8965 3069.7536 3081.3371 3110.0131 3110.4844 3153.0254 3153.4431 4.3411 4.8054 4.3853 1.8215 4.6233 4.5135 3.4802 2.2869 2.6755 1.5890 1.5359 1.9498 3.0185 1.7753 3.1763 3.8929 4.7509 3.6099 3.9673 3.6194 1.1052 4.0318 4.6423 3.3143 3.4750 3.8312 9.7922 3.2136 4.0260 3.8474 2.2523 5.1746 5.7337 5.4158 3.6009 1.6678 2.2416 1.3838 6.2336 1.5946 4.5676 2.1884 1.4007 4.5271 1.9718 2.6071 3.1542 1.3413 3.4414 3.4559 3.5104 2.8107 2.8052 1.5664 2.3434 2.2193 2.2935 2.2230 1.2806 1.2702 2.2708 2.6038 1.5114 1.4365 2.4958 1.7086 1.9719 4.3816 1.6007 1.3350 1.4406 1.3780 1.3345 1.3565 1.2868 1.3794 1.1519 1.2638 1.2144 1.3562 1.4415 1.4195 1.4456 1.5123 1.2177 1.1783 1.1788 1.0784 1.0499 1.0498 1.0800 1.0509 1.0507 1.0652 1.0728 1.0430 1.0878 1.0720 1.0909 10.1433 11.6157 9.7504 1.0586 1.0601 1.0580 1.0377 1.0634 1.0959 1.0655 1.0294 1.0295 1.0887 1.0706 1.1001 1.0854 1.0873 1.0974 1.0911 1.1006 1.0955 1.0992 1.1021 1.1048 1.1048 1.1050 1.1049 0.0011 0.0020 0.0021 0.0018 0.0052 0.0090 0.0097 0.0095 0.0128 0.0090 0.0098 0.0139 0.0240 0.0166 0.0446 0.0661 0.0942 0.0763 0.0874 0.1024 0.0363 0.1850 0.2346 0.1826 0.2283 0.3442 0.8919 0.3729 0.4779 0.5639 0.3856 0.9800 1.2379 1.3599 0.9983 0.5085 0.6897 0.4375 2.0883 0.5675 1.6653 0.8551 0.5982 1.9599 0.9160 1.2689 1.6204 0.7148 1.9131 1.9777 2.0218 1.6781 1.7372 0.9876 1.5502 1.5011 1.5845 1.5611 0.9346 0.9299 1.6736 1.9471 1.1761 1.1197 1.9558 1.3610 1.5908 3.6057 1.3489 1.1812 1.3018 1.2570 1.2391 1.2796 1.2408 1.3436 1.1247 1.2389 1.2148 1.3794 1.4873 1.5121 1.5540 1.6443 1.3845 1.4038 1.4063 1.3010 1.3075 1.3078 1.3564 1.3244 1.3256 1.3455 1.3671 1.3418 1.4043 1.3882 1.4249 15.9182 18.5472 15.7519 5.4238 5.4688 5.4898 5.3959 5.5461 5.7770 5.6225 5.4825 5.4842 5.8139 5.7302 5.9204 5.8645 5.8880 6.0166 5.9896 6.1020 6.0751 6.1030 6.1651 6.2960 6.2980 6.4723 6.4738 0.2084 0.3094 0.5146 0.2243 1.9890 2.4054 0.7270 0.3477 1.6581 2.5216 1.3406 0.5180 0.9191 0.0476 2.2196 5.7908 2.6682 1.9410 2.6527 0.3829 0.0009 21.3421 18.8208 3.9369 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