Gaussian 09 GINC-KIMIK2131 CBGUSER 000087311 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.17749999999995 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:29SO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s5;s6;s7;s8s9;;s11;s2s4s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12295.inp" -scrdir="/scratch/" chk=000087311.chk nprocshared=8 mem=31GB #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 000087311 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 4 5 13 14 13 14 6 7 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 13 26 27 14 28 29 1.6767 1.8246 1.2235 1.2235 1.3765 1.3765 1.5315 1.5317 1.0943 1.5286 1.0982 1.0954 1.5286 1.097 1.098 1.526 1.0959 1.097 1.5262 1.097 1.0958 1.0958 1.097 1.5214 1.5027 1.094 1.094 1.5028 1.0939 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 13 1 1 1 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 12 12 12 13 13 26 11 11 11 14 14 28 2 2 4 3 3 4 1 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 14 14 14 5 13 14 14 6 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 4 11 11 4 12 12 98.1606 122.7617 122.7658 114.4725 110.0698 110.0528 109.2242 111.4618 109.008 106.9461 111.1313 110.4409 111.6955 108.7055 107.5819 107.1317 111.1269 110.4567 110.4354 108.889 108.6954 107.1279 111.6764 109.6381 109.4169 109.6068 109.4498 106.9351 111.6748 109.4234 109.62 109.4386 109.6374 106.9287 111.667 109.668 109.3934 109.6569 109.3957 106.9426 105.3092 111.3534 111.3331 109.7498 109.6698 109.3504 105.3085 111.372 111.3103 109.7914 109.6365 109.3474 128.7716 123.7755 107.4528 128.7775 123.772 107.4504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 1 1 14 14 1 1 13 13 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 13 13 13 26 26 26 27 27 27 12 12 26 26 27 27 11 11 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 4 4 5 5 5 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 6 7 15 2 11 2 11 3 12 3 12 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 14 28 29 14 28 29 14 28 29 2 4 2 4 2 4 3 4 3 4 3 4 59.9959 -120.0278 60.0001 -176.7679 -59.6456 -0.1644 179.7054 179.8576 -0.2726 -0.1019 179.7538 179.8761 -0.2682 177.5915 56.8624 -62.2559 55.1876 -65.5415 175.3401 -62.6315 176.6395 57.5211 -177.5997 61.4321 -56.89 -55.186 -176.1542 65.5237 63.8686 -57.0996 -175.4217 -54.7176 -176.4014 66.6168 67.0289 -54.6549 -171.6367 -177.2797 61.0365 -55.9453 54.7101 -66.6135 176.4191 176.5957 55.2721 -61.6954 -67.02 171.6564 54.689 54.4214 176.1829 -66.8226 176.1233 -62.1152 54.8792 -66.8939 54.8676 171.862 -54.4214 -176.1892 66.8214 66.8934 -54.8744 -171.8638 -176.1203 62.1118 -54.8775 -0.8139 -119.767 117.9214 -119.7079 121.339 -0.9726 117.9736 -0.9795 -123.2911 -179.4408 0.6813 -59.481 120.6412 60.6652 -119.2126 -179.4565 0.6788 -59.4534 120.6819 60.6943 -119.1705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6546 LenP2D= 21627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.86D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00542 0.00560 0.00646 0.00672 0.00744 0.01147 0.01886 0.01964 0.01985 0.02120 0.02920 0.03695 0.04012 0.04096 0.04144 0.04361 0.04585 0.04845 0.04900 0.04925 0.05437 0.05455 0.05593 0.05711 0.06000 0.06019 0.07345 0.07781 0.07944 0.08108 0.08141 0.08196 0.08300 0.08690 0.08778 0.08906 0.09102 0.11300 0.11986 0.12095 0.13391 0.15777 0.16608 0.18150 0.21542 0.22660 0.23301 0.24937 0.25047 0.25388 0.27621 0.27727 0.28226 0.28572 0.28686 0.29787 0.29985 0.30046 0.30811 0.32380 0.33506 0.33901 0.33952 0.34024 0.34035 0.34040 0.34145 0.34152 0.34190 0.34217 0.34352 0.34369 0.34372 0.34408 0.34690 0.36400 0.45135 0.48259 0.93345 1.00150 RFO step: Lambda=-9.92825563D-08. 1 2 0.00070306 0.00000025 0.00000017 0.00000006 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 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 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 3.39499 3.63263 2.36120 2.35803 2.69436 2.69974 2.90582 2.91863 2.08832 2.93200 2.09267 2.09076 2.93345 2.09081 2.09651 2.92427 2.09135 2.09700 2.92295 2.09602 2.09136 2.09182 2.09657 2.92264 2.89889 2.08514 2.08542 2.90151 2.08539 2.08494 1.74543 2.14638 2.15418 1.98237 1.95168 1.84548 1.83893 1.95658 1.94418 1.92105 1.92394 1.90344 1.92653 1.91903 1.92308 1.86693 1.91896 1.92717 1.90904 1.92431 1.90486 1.87890 1.93942 1.91070 1.91133 1.92844 1.90718 1.86523 1.94642 1.90510 1.90718 1.90962 1.92879 1.86480 1.93946 1.92401 1.90591 1.92029 1.90668 1.86588 1.84723 1.97747 1.97656 1.89925 1.89404 1.86707 1.84984 1.97586 1.97829 1.89415 1.89641 1.86691 2.18597 2.22274 1.87436 2.19365 2.21942 1.87010 1.32956 -1.83789 1.07499 -3.07411 -1.03974 -0.07363 3.08304 3.09150 -0.03501 0.06295 -3.07615 -3.10230 0.04178 3.06591 0.95748 -1.08876 0.99675 -1.11169 3.12526 -1.16467 3.01008 0.96384 -3.11976 1.03626 -1.02833 -0.98882 -3.11598 1.10262 1.18547 -0.94169 -3.00628 -0.97685 -3.11174 1.13179 1.12223 -1.01267 -3.05232 -3.10740 1.04089 -0.99876 0.96642 -1.14562 3.10399 3.09528 0.98324 -1.05034 -1.12756 3.04359 1.01001 0.96949 3.10322 -1.13499 3.09407 -1.05538 0.98960 -1.14159 0.99214 3.03712 -0.96827 -3.10417 1.13574 1.14112 -0.99477 -3.03804 -3.09339 1.05391 -0.98937 0.01050 -2.06379 2.08894 -2.06925 2.13964 0.00919 2.08336 0.00907 -2.12139 -3.11290 0.01320 -0.98224 2.14386 1.04355 -2.11354 3.11360 -0.03053 -1.04213 2.09693 0.98200 -2.16212 0.00009 -0.00009 -0.00013 -0.00013 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00005 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00038 -0.00040 -0.00007 -0.00012 0.00002 0.00009 -0.00002 0.00017 -0.00006 -0.00010 0.00000 -0.00005 -0.00013 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00005 -0.00004 -0.00004 -0.00018 -0.00017 0.00001 -0.00002 -0.00017 -0.00002 0.00001 0.00019 0.00008 -0.00007 -0.00002 0.00013 -0.00008 0.00022 -0.00012 -0.00009 -0.00003 -0.00007 -0.00003 0.00009 0.00000 0.00003 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0.00013 -0.00009 -0.00039 -0.00014 -0.00043 -0.00020 -0.00049 0.00030 0.00038 0.00044 0.00052 0.00036 0.00044 -0.00002 -0.00029 -0.00006 -0.00003 -0.00005 -0.00005 0.00007 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00009 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00009 -0.00004 0.00012 0.00011 -0.00002 0.00018 -0.00005 -0.00004 -0.00017 0.00009 0.00008 -0.00006 -0.00003 -0.00006 -0.00002 0.00005 -0.00010 -0.00003 0.00005 0.00005 -0.00002 0.00003 0.00007 0.00000 0.00001 -0.00009 -0.00002 0.00005 0.00003 -0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00009 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00009 -0.00004 -0.00006 0.00007 -0.00002 -0.00006 0.00053 0.00035 0.00032 0.00031 0.00020 -0.00004 -0.00008 0.00013 0.00009 0.00007 0.00014 -0.00010 -0.00003 -0.00007 -0.00014 -0.00013 -0.00009 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0.00005 -0.00007 -0.00014 0.00001 0.00012 0.00004 0.00004 0.00018 -0.00003 -0.00005 -0.00007 -0.00007 0.00003 0.00004 0.00005 -0.00002 -0.00006 -0.00003 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00000 0.00006 -0.00010 0.00009 0.00001 0.00007 -0.00012 0.00005 0.00007 -0.00006 0.00006 0.00003 -0.00014 0.00014 -0.00005 -0.00009 0.00005 0.00004 -0.00009 0.00006 -0.00108 -0.00017 -0.00031 -0.00040 -0.00051 -0.00027 0.00052 0.00077 0.00035 0.00034 -0.00069 -0.00070 0.00002 0.00002 0.00001 0.00010 0.00010 0.00009 0.00059 0.00059 0.00058 -0.00020 -0.00020 -0.00012 -0.00008 -0.00007 0.00001 -0.00052 -0.00052 -0.00044 -0.00011 -0.00019 -0.00019 -0.00006 -0.00015 -0.00015 -0.00014 -0.00022 -0.00022 0.00001 0.00000 -0.00001 -0.00004 -0.00006 -0.00006 0.00008 0.00007 0.00006 -0.00008 0.00000 -0.00002 0.00014 0.00022 0.00020 -0.00002 0.00006 0.00004 0.00013 0.00008 0.00006 0.00018 0.00013 0.00011 0.00009 0.00005 0.00002 0.00010 -0.00005 0.00013 0.00010 -0.00004 0.00014 0.00028 0.00013 0.00031 -0.00025 -0.00050 -0.00033 -0.00058 -0.00043 -0.00068 0.00033 0.00034 0.00047 0.00049 0.00035 0.00037 3.39535 3.63194 2.36106 2.35788 2.69433 2.69977 2.90587 2.91878 2.08828 2.93192 2.09267 2.09072 2.93333 2.09078 2.09647 2.92421 2.09133 2.09699 2.92296 2.09600 2.09132 2.09179 2.09653 2.92255 2.89874 2.08515 2.08540 2.90134 2.08538 2.08495 1.74567 2.14637 2.15407 1.98247 1.95192 1.84538 1.83933 1.95641 1.94405 1.92085 1.92396 1.90348 1.92656 1.91899 1.92305 1.86690 1.91901 1.92710 1.90890 1.92432 1.90497 1.87894 1.93946 1.91088 1.91130 1.92839 1.90711 1.86515 1.94645 1.90513 1.90723 1.90960 1.92873 1.86477 1.93946 1.92402 1.90587 1.92035 1.90666 1.86589 1.84729 1.97737 1.97665 1.89925 1.89411 1.86694 1.84990 1.97593 1.97823 1.89421 1.89643 1.86677 2.18611 2.22269 1.87427 2.19370 2.21947 1.87001 1.32961 -1.83896 1.07482 -3.07442 -1.04015 -0.07414 3.08277 3.09202 -0.03424 0.06331 -3.07582 -3.10299 0.04107 3.06593 0.95749 -1.08875 0.99685 -1.11159 3.12535 -1.16408 3.01067 0.96442 -3.11997 1.03606 -1.02845 -0.98890 -3.11605 1.10262 1.18495 -0.94221 -3.00672 -0.97696 -3.11194 1.13160 1.12217 -1.01281 -3.05246 -3.10753 1.04067 -0.99898 0.96643 -1.14563 3.10397 3.09524 0.98319 -1.05040 -1.12747 3.04366 1.01007 0.96941 3.10322 -1.13501 3.09421 -1.05516 0.98980 -1.14161 0.99220 3.03716 -0.96815 -3.10408 1.13580 1.14130 -0.99463 -3.03793 -3.09330 1.05395 -0.98935 0.01060 -2.06384 2.08907 -2.06915 2.13960 0.00932 2.08364 0.00920 -2.12108 -3.11315 0.01270 -0.98257 2.14328 1.04312 -2.11422 3.11392 -0.03019 -1.04166 2.09742 0.98236 -2.16175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000019 0.002603 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050999e-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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 4 5 13 14 13 14 6 7 15 8 16 17 9 18 19 10 20 21 10 22 23 24 25 12 13 26 27 14 28 29 1.7966 1.9223 1.2495 1.2478 1.4258 1.4286 1.5377 1.5445 1.1051 1.5515 1.1074 1.1064 1.5523 1.1064 1.1094 1.5475 1.1067 1.1097 1.5468 1.1092 1.1067 1.1069 1.1095 1.5466 1.534 1.1034 1.1036 1.5354 1.1035 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 13 1 1 1 6 6 7 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 10 10 22 8 8 8 9 9 24 12 12 12 13 13 26 11 11 11 14 14 28 2 2 4 3 3 4 1 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 14 14 14 5 13 14 14 6 7 15 7 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 4 11 11 4 12 12 100.006 122.9783 123.4255 113.5816 111.823 105.7383 105.3631 112.104 111.3933 110.0683 110.2337 109.0588 110.3821 109.9522 110.1846 106.9671 109.9483 110.4189 109.3798 110.2549 109.1404 107.6531 111.1208 109.4753 109.5113 110.4914 109.2736 106.8696 111.5219 109.1539 109.2735 109.4132 110.5113 106.8453 111.1228 110.2379 109.2009 110.0248 109.2449 106.9072 105.8385 113.3007 113.2485 108.8189 108.5205 106.9751 105.9882 113.2083 113.3478 108.5271 108.6561 106.966 125.2471 127.3535 107.393 125.6871 127.1636 107.1491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 1 1 14 14 1 1 13 13 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 13 13 13 26 26 26 27 27 27 12 12 26 26 27 27 11 11 28 28 29 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 4 4 5 5 5 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 13 14 6 7 15 2 11 2 11 3 12 3 12 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 14 28 29 14 28 29 14 28 29 2 4 2 4 2 4 3 4 3 4 3 76.1779 -105.3032 61.5923 -176.1335 -59.5729 -4.2188 176.6454 177.13 -2.0059 3.6071 -176.2507 -177.7486 2.3937 175.664 54.8593 -62.3813 57.1095 -63.6952 179.0642 -66.7306 172.4648 55.2242 -178.7493 59.3734 -58.9189 -56.6552 -178.5325 63.1752 67.9225 -53.9548 -172.2471 -55.9692 -178.2898 64.8469 64.299 -58.0216 -174.8849 -178.0408 59.6387 -57.2247 55.3716 -65.6393 177.8453 177.3465 56.3356 -60.1799 -64.6042 174.3849 57.8694 55.5474 177.8015 -65.0299 177.2772 -60.4687 56.6999 -65.4085 56.8456 174.0142 -55.478 -177.8556 65.0734 65.3816 -56.996 -174.0671 -177.238 60.3843 -56.6867 0.6018 -118.2466 119.6875 -118.5593 122.5923 0.5263 119.3679 0.5195 -121.5464 -178.3558 0.7563 -56.278 122.8342 59.7911 -121.0967 178.3959 -1.7491 -59.7095 120.1455 56.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.17749999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:29SO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s5;s6;s7;s8s9;;s11;s2s4s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.083941 0.000000 3.084112 4.636115 0.000000 1.676683 2.345442 2.345478 0.000000 1.824626 3.114122 4.253277 2.647462 0.000000 2.755440 3.862712 4.025907 3.022415 1.531457 0.000000 2.755316 4.357608 5.431485 4.036080 1.531659 2.531366 0.000000 4.146105 4.719305 5.487981 4.425405 2.523886 1.528635 2.954565 0.000000 4.146001 5.131291 6.586304 5.169333 2.523979 2.954532 1.528625 2.525375 0.000000 4.633244 5.611502 6.447079 5.371414 2.950270 2.527556 2.527682 1.525978 1.526170 0.000000 3.945045 2.408220 3.585080 2.322461 4.421153 4.478907 5.920409 5.529003 6.747203 6.782906 0.000000 3.945091 3.585045 2.408255 2.322466 4.717391 4.516787 6.200569 5.746562 7.143228 7.013243 1.521405 0.000000 2.684023 1.223508 3.497118 1.376517 3.113946 3.556709 4.547377 4.673726 5.463782 5.724778 1.502741 2.404201 0.000000 2.684050 3.497083 1.223513 1.376489 3.725607 3.644260 5.091105 5.073786 6.192891 6.146940 2.404250 1.502817 2.315029 0.000000 2.416914 2.395319 4.825522 2.821271 1.094254 2.152759 2.126124 2.774080 2.753478 3.313010 4.116988 4.760603 2.768959 4.052503 0.000000 2.919813 4.715225 3.752968 3.381974 2.173944 1.098166 2.829084 2.149284 3.376537 2.813707 5.070070 4.790432 4.232933 3.719684 3.068220 0.000000 2.985903 3.502721 3.561292 2.611886 2.187567 1.095367 3.491953 2.132634 3.939020 3.454140 3.623538 3.631496 2.989871 3.022287 2.496441 1.764785 0.000000 2.960477 4.367217 5.934861 4.346096 2.173417 3.484014 1.096961 3.941448 2.150749 3.466605 6.211082 6.621752 4.743521 5.528146 2.444175 3.836498 4.331519 0.000000 2.919730 5.152508 5.309115 4.362084 2.173944 2.828837 1.098021 3.376245 2.149038 2.813507 6.450373 6.487768 5.141401 5.219528 3.048304 2.685195 3.843919 1.765907 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74107 1.22730 0.97821 1.00691 1.09660 0.83595 1.78615 1.81284 1.79668 0.21333 0.20809 0.21157 0.53921 0.89416 0.67627 0.17471 0.83641 0.46911 1.13247 0.85919 0.97477 0.84232 1.15887 1.10720 1.13252 0.34183 0.25762 0.37729 1.13249 0.85918 0.97752 0.83679 1.20631 1.06219 1.12487 0.39677 0.20921 0.36499 1.15921 0.83088 0.82790 0.76681 1.03807 1.01382 1.06764 0.33617 0.17339 0.37105 1.17430 0.81404 0.71275 0.74565 0.83181 0.94590 0.85815 0.07895 0.29114 0.08360 1.17425 0.81419 0.72337 0.59369 0.90075 0.90624 0.87091 0.12982 0.16840 0.03833 1.17424 0.81421 0.72158 0.62600 0.84747 0.93194 0.90206 0.03404 0.18453 0.15201 1.17425 0.81422 0.72369 0.61384 0.86094 0.92232 0.89583 0.05587 0.20664 0.14979 1.17425 0.81424 0.72488 0.60837 0.89108 0.90759 0.87925 0.14370 0.17807 0.08883 1.17425 0.81427 0.72481 0.60188 0.89050 0.90676 0.88264 0.12237 0.17614 0.09844 1.17416 0.81421 0.72711 0.61865 0.89990 0.89718 0.92759 0.15631 0.08035 0.22671 1.17416 0.81422 0.72786 0.61390 0.92577 0.87460 0.92406 0.19980 0.05223 0.20581 1.17448 0.81408 0.79732 0.18108 0.85734 0.84770 0.80949 0.07456 0.07776 0.12012 1.17449 0.81410 0.79729 0.18399 0.83574 0.87294 0.80549 0.10783 0.07134 0.12817 0.51348 0.17337 0.51443 0.25776 0.52098 0.27881 0.51684 0.25890 0.51592 0.27244 0.51895 0.27244 0.51827 0.27920 0.51798 0.27475 0.51895 0.26986 0.51973 0.27160 0.51817 0.28216 0.51186 0.22388 0.51091 0.21882 0.51133 0.21864 0.51138 0.22037 -0.5518 -0.8419 2.6133 2.8005 -76.5664 -106.5434 -89.2437 -6.3145 5.5131 0.8889 14.2181 -15.7589 1.5408 -6.3145 5.5131 0.8889 49.5518 -6.9352 28.7584 -19.2311 -23.2649 13.0011 9.5674 -2.3530 15.8150 2.7932 -2927.0414 -766.4557 -661.6926 -48.2227 21.2982 -28.5643 12.9587 8.0373 6.5033 -665.7323 -610.0913 -219.6402 7.4336 10.7972 2.6035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.17749999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:29SO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s5;s6;s7;s8s9;;s11;s2s4s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.163766 0.000000 3.184446 4.713460 0.000000 1.796550 2.377048 2.382845 0.000000 1.922305 3.564976 4.169910 2.850080 0.000000 2.873576 4.438281 3.811118 3.261743 1.537696 0.000000 2.773316 4.746460 5.346114 4.198656 1.544475 2.556802 0.000000 4.273513 5.430009 5.271129 4.692835 2.534180 1.551545 2.992660 0.000000 4.205654 5.686874 6.464762 5.385304 2.535941 2.985015 1.552313 2.551900 0.000000 4.730286 6.276611 6.254098 5.625344 2.967989 2.555820 2.561995 1.547458 1.546757 0.000000 4.124511 2.498075 3.677963 2.386157 4.797463 4.979085 6.263977 6.132964 7.215190 7.344975 0.000000 4.127192 3.677198 2.495863 2.385811 4.954909 4.807218 6.419984 6.089925 7.427633 7.340375 1.546596 0.000000 2.837084 1.249492 3.580182 1.425793 3.518658 4.067001 4.893414 5.262828 5.925310 6.274339 1.534027 2.457691 0.000000 2.845394 3.579694 1.247818 1.428640 3.835205 3.724109 5.191926 5.173595 6.310556 6.256303 2.461222 1.535414 2.388237 0.000000 2.458068 2.893355 4.723880 2.956857 1.105091 2.196686 2.185855 2.851676 2.843702 3.416493 4.466855 4.953040 3.146799 4.114168 0.000000 2.993729 5.180327 3.504413 3.577782 2.168620 1.107394 2.822851 2.192309 3.391253 2.837128 5.503816 5.052356 4.659188 3.779307 3.096892 0.000000 3.082416 4.074178 3.282314 2.816111 2.184865 1.106383 3.515961 2.194536 3.989767 3.516087 4.148181 3.913649 3.502880 3.045963 2.515529 1.779182 0.000000 2.924994 4.625080 5.895699 4.454837 2.191323 3.514816 1.106410 3.993192 2.196133 3.520767 6.465327 6.794767 4.987024 5.620773 2.494108 3.829449 4.354609 0.000000 2.905829 5.464153 5.183414 4.483430 2.180226 2.825873 1.109423 3.398020 2.183996 2.836061 6.731988 6.657747 5.426954 5.280241 3.094823 2.639436 3.832419 1.788696 0.000000 5.055244 6.222828 5.450718 5.283589 3.491945 2.185640 3.995128 1.106695 3.515108 2.195092 6.565113 6.339237 5.904384 5.497270 3.855659 2.510864 2.524310 5.039774 4.220986 0.000000 4.624183 5.101182 5.771807 4.836954 2.813343 2.188329 3.407176 1.109686 2.833315 2.181663 5.945799 6.146806 5.102738 5.446385 2.682222 3.104301 2.510871 4.227992 4.081847 1.780153 0.000000 4.557443 5.384463 6.922968 5.538121 2.814203 3.402619 2.183982 2.834784 1.109167 2.182470 7.100940 7.526673 5.810777 6.579036 2.672689 4.077274 4.230272 2.501231 3.095235 3.846929 2.665077 0.000000 4.956351 6.602913 7.324509 6.311800 3.493717 3.986442 2.183706 3.515402 1.106701 2.194730 8.233258 8.431376 6.893820 7.247898 3.845253 4.212552 5.034702 2.526515 2.495964 4.362334 3.845577 1.779460 0.000000 5.794313 7.083578 7.261825 6.614960 3.969884 3.517803 3.520666 2.192038 2.188690 1.106942 8.181732 8.235066 7.155207 7.238484 4.242069 3.849397 4.360326 4.360171 3.844285 2.542465 2.502118 2.501066 2.538355 0.000000 4.873591 6.888041 6.155939 5.893556 3.385584 2.831975 2.840326 2.180550 2.180505 1.109458 7.790802 7.588361 6.748989 6.373824 4.095865 2.663041 3.839381 3.849702 2.663748 2.503730 3.093567 3.094305 2.503995 1.780601 0.000000 4.806037 2.817407 4.392838 3.138101 5.088750 5.126925 6.590462 6.057608 7.337871 7.368227 1.103406 2.226998 2.159345 3.228707 4.606837 5.790901 4.212662 6.850119 7.165425 6.422751 5.709047 7.105698 8.400080 8.094260 7.919228 0.000000 4.759243 2.831837 4.409074 3.123545 5.644610 5.986518 7.038111 7.164629 8.064722 8.316830 1.103558 2.226472 2.155585 3.234068 5.268405 6.488778 5.211542 7.104762 7.508850 7.643081 6.950864 7.912735 9.046519 9.165536 8.768312 1.773797 0.000000 4.755883 4.400830 2.828950 3.117176 5.848484 5.759408 7.248928 7.104701 8.356247 8.307066 2.225965 1.103540 3.222441 2.156871 5.904749 5.882892 4.917656 7.563873 7.398550 7.337612 7.217387 8.501639 9.322419 9.237059 8.482427 3.001567 2.417086 0.000000 4.816263 4.400504 2.812104 3.143488 5.327923 4.872748 6.829641 5.998605 7.671187 7.370341 2.227498 1.103305 3.233719 2.158374 5.335966 5.115714 3.854898 7.339734 7.064366 6.066612 6.041897 7.769660 8.710935 8.187741 7.614745 2.420327 2.997103 1.773598 0.000000 1.0872259 0.3518536 0.3321098 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6449 LenP2D= 21152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -992.052817015907 -991.784864322215 0.267952693692 -992.323237557980 -0.538373235765 -992.450167272457 -0.126929714477 -992.467114094964 -0.016946822507 -992.472631258873 -0.005517163910 -992.473098801420 -0.000467542547 -992.473143143318 -0.000044341898 -992.473145190688 -0.000002047369 -992.473209215482 -0.000064024794 -992.473209643836 -0.000000428354 -992.473209467205 0.000000176631 -992.473209713910 -0.000000246705 -992.473209729412 -0.000000015502 -992.473209729789 -0.000000000377 -992.473209729855 -0.000000000066 -992.473209729865 -0.000000000010 -992.473209729837 0.000000000028 -992.473209730 18 9.897357799615e+02 -4.462663239924e+03 1.415299980392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17088683e-01 -3.31229600e-01 1.02816818e+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 16 8 8 7 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 -0.030461377 0.014606594 -0.061779299 -0.029608819 -0.032858486 -0.014276199 -0.008626373 0.038400119 -0.017291551 0.005417918 -0.003626297 0.002946851 -0.020880029 -0.002147658 0.020179077 -0.003370925 0.002423617 0.003865086 0.001372392 0.002370352 -0.008519632 -0.001974106 -0.000660561 0.003158156 -0.002094944 -0.001040775 0.001951723 -0.004135068 -0.000402697 0.002247530 0.010259368 0.001110632 0.009678179 0.010162094 -0.006916642 0.007854278 0.032500411 -0.006396171 0.021624674 0.027494074 -0.000670259 0.024100523 0.004740655 -0.006632587 -0.000116254 0.001050494 0.005503609 -0.004328466 0.008446256 -0.000507296 0.001103354 0.002122728 -0.003245952 -0.005918712 0.000428364 0.007386392 -0.002627526 0.000947418 0.003733015 0.006286579 0.000563742 -0.007496827 0.003166506 0.000354981 -0.007525611 0.001921768 -0.005366173 -0.000219518 -0.004622255 -0.006169755 -0.001064165 0.004246496 -0.001492720 0.007669781 -0.001886185 -0.000553491 -0.006712394 0.003770727 0.001300204 -0.007533014 0.000233838 0.005075059 0.005743441 0.000179463 0.002497625 0.006709356 0.002851270 0.061779299 0.012788722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -992.497360479006 -992.497450498268 -0.000090019262 -992.497448059330 0.000002438938 -992.497451365788 -0.000003306458 -992.497609261501 -0.000157895713 -992.497609637845 -0.000000376344 -992.497609613596 0.000000024249 -992.497609964611 -0.000000351015 -992.497610062976 -0.000000098365 -992.497610063760 -0.000000000784 -992.497610063949 -0.000000000189 -992.497610063957 -0.000000000008 -992.497610063969 -0.000000000012 -992.497610064 13 9.884675202667e+02 -4.392978496008e+03 1.381459074260e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890078. IVT= 116152 IEndB= 116152 NGot= 4160749568 MDV= 4033727071 LenX= 4033727071 LenY= 4033694946 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.112812 -18.765423 -18.764153 -14.071338 -10.026740 -10.026110 -9.937955 -9.933483 -9.933191 -9.905990 -9.900275 -9.899308 -9.898001 -9.895632 -7.711625 -5.737984 -5.729747 -5.718578 -0.984059 -0.968409 -0.878206 -0.771574 -0.747360 -0.696141 -0.676659 -0.641406 -0.638320 -0.566655 -0.555904 -0.546598 -0.501777 -0.490661 -0.462254 -0.434220 -0.422963 -0.408471 -0.400388 -0.397013 -0.395159 -0.381046 -0.378993 -0.369173 -0.364183 -0.363099 -0.343703 -0.337544 -0.325466 -0.312237 -0.308197 -0.306904 -0.282717 -0.274892 -0.271001 -0.245985 -0.239722 -0.217205 -0.207435 -0.071995 -0.048359 -0.031205 0.012752 0.072221 0.087242 0.096131 0.096974 0.099527 0.108057 0.110345 0.115552 0.124438 0.131590 0.137087 0.141188 0.152454 0.165042 0.175046 0.177530 0.184108 0.193644 0.197177 0.204446 0.209592 0.212161 0.218965 0.227042 0.233425 0.241096 0.241504 0.255715 0.260464 0.284252 0.285120 0.295154 0.303273 0.307348 0.310329 0.329833 0.332413 0.341337 0.358975 0.359904 0.366281 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2.670546 2.952495 2.585926 2.604367 2.802583 2.672450 2.711051 2.721741 2.706381 2.714706 2.751360 2.663081 3.986003 2.857621 2.865142 2.918844 5.137324 5.141564 13.881753 13.824541 13.859268 29.718731 57.408945 57.408381 57.419767 57.400565 57.412798 57.412534 57.375528 57.361474 57.386857 57.386914 80.074187 105.844271 105.844195 495.208801 9.884675202667D+02 PT1708.300S 2017-06-16T13:30:48.000+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 S O O N 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 0.495431 -0.184075 -0.170329 -0.584939 -0.536301 -0.319960 -0.388075 -0.417389 -0.410256 -0.392056 -0.522181 -0.512412 0.246075 0.208632 0.313149 0.227811 0.200212 0.224263 0.211640 0.208609 0.202528 0.207263 0.211197 0.208671 0.199673 0.264262 0.270279 0.270034 0.268245 0.00000 -10.02611 -9.93796 -9.93348 -9.93319 -9.90599 -9.90027 -9.89931 -9.89800 -9.89563 -7.71162 -5.73798 -5.72975 -5.71858 -0.98406 -0.96841 -0.87821 -0.77157 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.11281 -18.76542 -18.76415 -14.07134 -10.02674 -10.02611 -9.93796 -9.93348 -9.93319 -9.90599 -9.90027 -9.89931 -9.89800 -9.89563 -7.71162 -5.73798 -5.72975 -5.71858 -0.98406 -0.96841 -0.87821 -0.77157 -0.74736 -0.69614 -0.67666 -0.64141 -0.63832 -0.56665 -0.55590 -0.54660 -0.50178 -0.49066 -0.46225 -0.43422 -0.42296 -0.40847 -0.40039 -0.39701 -0.39516 -0.38105 -0.37899 -0.36917 -0.36418 -0.36310 -0.34370 -0.33754 -0.32547 -0.31224 -0.30820 -0.30690 -0.28272 -0.27489 -0.27100 -0.24599 -0.23972 -0.21720 -0.20743 -0.07200 -0.04836 -0.03121 0.01275 0.07222 0.08724 0.09613 0.09697 0.09953 0.10806 0.11034 0.11555 0.12444 0.13159 0.13709 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74114 1.22720 0.97955 1.00640 1.10670 0.83889 1.78433 1.81362 1.79394 0.21384 0.20840 0.21232 0.50991 0.89802 0.63353 0.22374 0.90449 0.50408 1.13254 0.85914 0.97886 0.85254 1.16887 1.10992 1.09332 0.36673 0.26971 0.36745 1.13254 0.85913 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67.3559 -57.3530 4.2961 -43.1220 -721.3656 -657.8919 -226.9305 -18.9522 7.5390 27.5955 0 -992.4976101 4.592E-9 4.211E-5 12.9644329,-13.2947891,0.3303563,-2.9393604,4.1714189,-1.4196498 C01 [X(C10H15N1O2S1)] -0.105679 -0.2321356 1.028133 @ -0.000137562 -0.000016913 -0.000006694 0.000057273 0.000090358 0.000064401 0.000036799 -0.000134849 0.000003444 0.000106145 -0.000036787 0.000129521 0.000123036 0.000006396 -0.000064075 -0.000003337 -0.000015461 -0.000003029 -0.000056176 -0.000004761 0.000001601 0.000019873 0.000042726 -0.000012344 0.000017100 0.000003191 -0.000017323 -0.000003654 0.000008257 0.000019362 -0.000033865 0.000009780 -0.000037143 -0.000047381 -0.000014420 -0.000036761 -0.000051079 -0.000092931 -0.000082619 -0.000009612 0.000111701 -0.000035788 -0.000032721 0.000011146 0.000015220 0.000002585 0.000000087 0.000001400 -0.000013554 0.000011965 -0.000007696 -0.000001554 -0.000001639 0.000021592 0.000009283 -0.000012221 0.000005443 -0.000004253 0.000002870 -0.000002565 -0.000001990 0.000020912 0.000003472 -0.000009416 0.000014855 0.000012891 0.000008168 0.000002918 0.000019943 0.000011040 0.000023677 0.000002839 0.000009664 -0.000003503 0.000001110 0.000003548 0.000000530 0.000007572 -0.000013306 -0.000015701 0.000014759 0.000000864 -0.000007527 -0.000004309 0.000014082 -0.000004657 -0.000014226 198.17749999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:29SO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s5;s6;s7;s8s9;;s11;s2s4s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000087311 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.17749999999995 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:29SO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s5;s6;s7;s8s9;;s11;s2s4s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25446.inp" -scrdir="/scratch/" chk=000087311-Freq.chk nprocshared=8 mem=31GB #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 000087311 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000086 0.088056 0.031994 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.870909e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.5543243202 178 408 178 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 29 29 29 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 0 198.17749999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:29SO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s5;s6;s7;s8s9;;s11;s2s4s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.163767 0.000000 3.184446 4.713460 0.000000 1.796550 2.377048 2.382844 0.000000 1.922305 3.564977 4.169910 2.850080 0.000000 2.873575 4.438281 3.811118 3.261743 1.537696 0.000000 2.773315 4.746460 5.346114 4.198655 1.544474 2.556801 0.000000 4.273513 5.430009 5.271129 4.692834 2.534179 1.551545 2.992660 0.000000 4.205653 5.686874 6.464762 5.385303 2.535941 2.985014 1.552313 2.551900 0.000000 4.730286 6.276611 6.254098 5.625344 2.967990 2.555820 2.561995 1.547458 1.546757 0.000000 4.124511 2.498075 3.677963 2.386157 4.797464 4.979085 6.263977 6.132964 7.215191 7.344976 0.000000 4.127192 3.677198 2.495863 2.385811 4.954909 4.807218 6.419983 6.089925 7.427633 7.340375 1.546595 0.000000 2.837083 1.249492 3.580182 1.425793 3.518658 4.067001 4.893413 5.262827 5.925309 6.274339 1.534028 2.457691 0.000000 2.845394 3.579694 1.247818 1.428640 3.835205 3.724109 5.191925 5.173595 6.310556 6.256303 2.461221 1.535414 2.388238 0.000000 2.458067 2.893356 4.723880 2.956857 1.105092 2.196686 2.185854 2.851676 2.843702 3.416494 4.466856 4.953040 3.146798 4.114168 0.000000 2.993728 5.180328 3.504413 3.577783 2.168620 1.107394 2.822850 2.192309 3.391252 2.837128 5.503816 5.052357 4.659188 3.779308 3.096893 0.000000 3.082415 4.074178 3.282314 2.816111 2.184865 1.106383 3.515961 2.194536 3.989767 3.516087 4.148181 3.913649 3.502879 3.045962 2.515530 1.779182 0.000000 2.924994 4.625081 5.895699 4.454837 2.191323 3.514816 1.106410 3.993192 2.196132 3.520766 6.465327 6.794767 4.987024 5.620773 2.494108 3.829448 4.354609 0.000000 2.905828 5.464154 5.183414 4.483430 2.180225 2.825873 1.109423 3.398019 2.183996 2.836062 6.731988 6.657748 5.426953 5.280242 3.094823 2.639436 3.832420 1.788696 0.000000 5.055243 6.222828 5.450717 5.283589 3.491945 2.185640 3.995128 1.106695 3.515108 2.195092 6.565113 6.339237 5.904384 5.497269 3.855659 2.510864 2.524311 5.039774 4.220986 0.000000 4.624183 5.101182 5.771807 4.836955 2.813343 2.188329 3.407176 1.109687 2.833314 2.181663 5.945799 6.146806 5.102738 5.446385 2.682223 3.104301 2.510871 4.227991 4.081847 1.780153 0.000000 4.557443 5.384464 6.922968 5.538121 2.814204 3.402619 2.183983 2.834785 1.109168 2.182471 7.100941 7.526674 5.810777 6.579037 2.672690 4.077274 4.230273 2.501231 3.095235 3.846930 2.665077 0.000000 4.956351 6.602913 7.324509 6.311800 3.493716 3.986441 2.183706 3.515402 1.106700 2.194730 8.233258 8.431376 6.893819 7.247898 3.845253 4.212551 5.034702 2.526515 2.495964 4.362333 3.845577 1.779460 0.000000 5.794313 7.083579 7.261825 6.614960 3.969884 3.517803 3.520666 2.192038 2.188690 1.106942 8.181732 8.235066 7.155207 7.238484 4.242069 3.849398 4.360326 4.360171 3.844285 2.542465 2.502118 2.501066 2.538355 0.000000 4.873591 6.888042 6.155939 5.893556 3.385584 2.831975 2.840326 2.180550 2.180505 1.109458 7.790802 7.588362 6.748988 6.373825 4.095865 2.663041 3.839381 3.849701 2.663748 2.503731 3.093567 3.094305 2.503994 1.780602 0.000000 4.806037 2.817406 4.392837 3.138101 5.088750 5.126925 6.590461 6.057608 7.337871 7.368227 1.103406 2.226997 2.159345 3.228707 4.606837 5.790901 4.212662 6.850119 7.165425 6.422750 5.709047 7.105699 8.400080 8.094260 7.919229 0.000000 4.759243 2.831837 4.409073 3.123545 5.644610 5.986518 7.038110 7.164629 8.064722 8.316830 1.103558 2.226472 2.155586 3.234068 5.268405 6.488779 5.211541 7.104762 7.508850 7.643081 6.950864 7.912735 9.046519 9.165536 8.768312 1.773797 0.000000 4.755883 4.400830 2.828949 3.117175 5.848484 5.759407 7.248927 7.104700 8.356246 8.307066 2.225964 1.103540 3.222441 2.156871 5.904749 5.882892 4.917655 7.563872 7.398550 7.337612 7.217387 8.501640 9.322419 9.237059 8.482427 3.001566 2.417086 0.000000 4.816263 4.400505 2.812104 3.143488 5.327924 4.872748 6.829641 5.998605 7.671188 7.370342 2.227498 1.103305 3.233720 2.158374 5.335967 5.115714 3.854898 7.339734 7.064367 6.066612 6.041897 7.769661 8.710935 8.187742 7.614746 2.420327 2.997104 1.773598 0.000000 C10H15NO2S 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 0 198.17749999999995 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,13,14,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(12,13)/CRV:9.3,10.3,12.1,13.1/rA:29SO1O1NCCCCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s5;s5;s6;s7;s8s9;;s11;s2s4s11;s3s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0872260 0.3518536 0.3321098 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= 7021 NPrTT= 34791 LenC2= 6449 LenP2D= 21152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -992.085302632203 -991.289231224503 0.796071407700 -992.035841013589 -0.746609789086 -992.476847188273 -0.441006174684 -992.472122468178 0.004724720095 -992.481893154923 -0.009770686744 -992.497191232937 -0.015298078014 -992.497615647206 -0.000424414269 -992.497632717699 -0.000017070493 -992.497634014363 -0.000001296664 -992.497566921888 0.000067092476 -992.497567162223 -0.000000240336 -992.497566923597 0.000000238626 -992.497567284835 -0.000000361238 -992.497567298587 -0.000000013752 -992.497567298897 -0.000000000310 -992.497567299062 -0.000000000165 -992.497567299055 0.000000000007 -992.497567299065 -0.000000000010 -992.497567299 19 9.884677330539e+02 -4.392978687141e+03 1.381459062468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890374. IVT= 116448 IEndB= 116448 NGot= 4160749568 MDV= 4033726775 LenX= 4033726775 LenY= 4033694650 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749096 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782506. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.66D-15 1.11D-09 XBig12= 1.93D+02 7.54D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.66D-15 1.11D-09 XBig12= 1.03D+02 2.07D+00. 87 vectors produced by pass 2 Test12= 7.66D-15 1.11D-09 XBig12= 4.26D-01 8.69D-02. 87 vectors produced by pass 3 Test12= 7.66D-15 1.11D-09 XBig12= 2.37D-04 2.04D-03. 53 vectors produced by pass 4 Test12= 7.66D-15 1.11D-09 XBig12= 2.93D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 7.66D-15 1.11D-09 XBig12= 2.34D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 7.66D-15 1.11D-09 XBig12= 7.69D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 407 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.000 -6.403 124.589 6.079 4.296 113.206 237.387 -15.755 249.463 10.029 32.487 209.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.900S 2017-06-16T13:33:20.000+02:00 -88.11283 -18.76542 -18.76416 -14.07133 -10.02673 -10.02611 -9.93795 -9.93349 -9.93320 -9.90598 -9.90026 -9.89929 -9.89799 -9.89563 -7.71164 -5.73800 -5.72976 -5.71859 -0.98406 -0.96841 -0.87821 -0.77157 -0.74736 -0.69614 -0.67665 -0.64141 -0.63832 -0.56666 -0.55590 -0.54660 -0.50177 -0.49067 -0.46226 -0.43421 -0.42296 -0.40847 -0.40039 -0.39701 -0.39515 -0.38105 -0.37899 -0.36917 -0.36418 -0.36310 -0.34370 -0.33754 -0.32546 -0.31224 -0.30820 -0.30690 -0.28272 -0.27489 -0.27100 -0.24598 -0.23972 -0.21721 -0.20746 -0.07200 -0.04836 -0.03121 0.01275 0.07223 0.08725 0.09614 0.09698 0.09953 0.10805 0.11032 0.11556 0.12444 0.13158 0.13708 0.14120 0.15247 0.16505 0.17505 0.17754 0.18411 0.19366 0.19719 0.20445 0.20959 0.21217 0.21897 0.22705 0.23342 0.24110 0.24153 0.25571 0.26049 0.28426 0.28512 0.29515 0.30328 0.30734 0.31033 0.32986 0.33245 0.34134 0.35901 0.35991 0.36628 0.36837 0.38644 0.39404 0.40641 0.42787 0.43303 0.45780 0.46213 0.46435 0.46840 0.48133 0.49271 0.50330 0.50570 0.53664 0.56340 0.57722 0.61265 0.63401 0.64985 0.66133 0.68694 0.72231 0.73493 0.76158 0.76892 0.78164 0.80791 0.82201 0.85909 0.87647 0.89040 0.91078 0.92610 0.95097 0.96621 0.97314 0.98655 0.99964 1.01634 1.03176 1.07884 1.10353 1.10524 1.12823 1.13824 1.15600 1.16915 1.18501 1.19099 1.23783 1.31126 1.33895 1.38615 1.41944 1.44212 1.64595 1.69050 5.13356 5.16152 5.24873 7.40282 22.32742 22.43584 22.45652 22.55735 22.58136 22.59404 22.63484 22.65557 22.66641 22.67726 31.44499 41.52425 41.54097 191.63989 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 S O O N 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 0.399873 -0.199145 -0.190434 -0.559112 -0.473925 -0.315172 -0.377186 -0.399159 -0.395780 -0.386659 -0.494729 -0.494031 0.235946 0.231933 0.290903 0.221283 0.204681 0.223589 0.209850 0.206681 0.194416 0.200337 0.207264 0.205082 0.194153 0.261643 0.266900 0.267311 0.263487 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 S O O N C C C C C C C C C C 0.399873 -0.199145 -0.190434 -0.559112 -0.183022 0.110791 0.056254 0.001938 0.011821 0.012575 0.033814 0.036767 0.235946 0.231933 0.00000 8.39754993e-02 3.08218765e-01 -1.00998525e+00 1.65999657e+02 -6.40293846e+00 1.24589318e+02 6.07925889e+00 4.29555381e+00 1.13206094e+02 -26.7730 -13.6978 -9.4183 -0.0006 0.0000 0.0015 15.7588 25.3939 53.3235 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.0496 24.0441 53.2573 64.6414 99.2286 111.4932 188.1432 209.3513 218.0904 246.1383 299.0558 333.3835 366.0334 414.0293 425.2186 483.2809 493.3158 537.8909 542.2255 569.3926 616.6403 639.1873 698.6275 782.6375 805.3740 820.4180 842.2990 877.5615 887.3181 912.5507 916.5124 979.2015 987.3705 1006.6716 1022.6074 1042.2915 1054.4154 1080.3100 1107.2662 1116.6041 1141.2265 1146.4947 1184.7997 1195.1176 1207.3119 1209.7919 1253.3653 1255.1281 1263.5373 1282.5747 1289.5059 1302.7920 1328.0709 1329.1019 1337.8683 1342.2585 1350.5079 1437.3096 1453.0068 1455.7503 1460.1967 1460.7904 1468.8835 1475.4819 1644.8920 1702.0620 2969.5881 2970.7640 2973.9131 2974.7559 2988.5810 3025.0893 3025.5204 3033.6350 3034.5694 3035.2942 3042.8222 3047.2415 3059.7867 3078.6303 3096.8376 3.1348 6.1074 4.1653 1.8770 6.0937 3.2522 4.6986 1.9860 6.4453 7.5807 1.9808 10.1472 4.4376 2.3537 3.1660 1.6806 9.2344 3.4669 4.3548 2.4851 10.0938 6.4866 3.0931 1.4472 3.1381 1.5251 1.7054 2.1145 1.6555 7.9317 1.7832 4.9403 2.4654 2.2202 2.3087 1.9253 1.1665 1.3090 2.7304 1.8046 1.2591 7.1594 1.4728 1.4350 3.5610 1.2017 1.2761 1.2830 1.2804 1.8726 1.4845 1.2755 1.3760 1.3327 1.4652 1.4227 1.4340 1.0720 1.0901 1.0900 1.0872 1.0879 1.0836 1.0948 12.5129 12.5763 1.0647 1.0603 1.0646 1.0600 1.0611 1.0880 1.0594 1.0951 1.0979 1.0635 1.1012 1.1035 1.1012 1.1033 1.1017 0.0003 0.0021 0.0070 0.0046 0.0354 0.0238 0.0980 0.0513 0.1806 0.2706 0.1044 0.6645 0.3503 0.2377 0.3373 0.2313 1.3241 0.5910 0.7544 0.4747 2.2613 1.5614 0.8895 0.5223 1.1993 0.6048 0.7129 0.9594 0.7679 3.8916 0.8825 2.7909 1.4161 1.3256 1.4225 1.2324 0.7641 0.9001 1.9723 1.3257 0.9662 5.5446 1.2181 1.2076 3.0581 1.0362 1.1811 1.1909 1.2044 1.8149 1.4544 1.2755 1.4299 1.3871 1.5452 1.5102 1.5409 1.3048 1.3560 1.3610 1.3658 1.3678 1.3774 1.4043 19.9473 21.4661 5.5318 5.5135 5.5476 5.5269 5.5840 5.8664 5.7135 5.9378 5.9570 5.7730 6.0069 6.0374 6.0741 6.1610 6.2251 0.1256 0.8307 2.0523 0.0682 11.4874 2.5179 1.6784 0.1691 0.8588 2.3248 0.0026 6.9979 4.1148 0.9980 0.8340 1.1703 0.2068 0.1691 1.4945 3.7563 14.4869 40.2504 9.6898 0.1327 3.2692 18.3017 2.3820 1.5235 11.1540 11.4177 0.8864 4.8093 23.4380 0.2674 15.3653 0.8723 0.0534 0.3895 0.3886 7.0015 10.9985 228.0698 8.1656 10.7166 151.9867 16.7065 8.8886 3.5890 1.1683 52.6222 0.9796 1.5477 11.0600 1.2402 0.9226 0.0914 2.0025 1.1493 25.9443 6.8440 4.6394 10.1357 21.7066 1.8243 535.9609 6.8831 33.5408 33.9097 21.3043 27.9518 14.1332 11.9944 13.5886 54.1007 70.3359 3.6757 21.2225 14.8645 78.1776 0.0234 8.7952 16 8 8 7 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 0.00 -0.04 -0.01 0.01 0.05 -0.08 0.01 -0.03 0.09 0.01 0.00 0.00 0.02 -0.07 0.01 -0.07 -0.13 -0.15 0.02 0.11 0.10 -0.04 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