Gaussian 09 GINC-KIMIK2072 CBGUSER 000101109 EM64L-G09RevD.01 24-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 244.15809999999988 0 1 AuxInfo=1/0/N:17,19,15,6,7,16,18,9,12,10,11,13,14,8,5,4,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,17.1/rA:39OOO1OCCCCC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s5;s9;s3s8;s10s11;s2s10;s13;s8;s12s14;s9;s4s14;s14;s6;s6;s7;s7;s13;s15;s15;s15;s16;s17;s17;s17;s1;s18;s18;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7684.inp" -scrdir="/scratch/" chk=000101109.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 000101109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 19 8 32 13 38 11 18 39 6 7 8 9 7 20 21 22 23 11 15 10 17 12 13 12 16 14 24 16 18 19 25 26 27 28 29 30 31 33 34 35 36 37 1.427 0.9719 1.4236 0.9716 1.228 1.4122 0.9723 1.5254 1.5178 1.5427 1.5104 1.4985 1.0821 1.0852 1.0826 1.0847 1.5349 1.5328 1.3478 1.5055 1.4417 1.5065 1.4824 1.3341 1.563 1.0956 1.5136 1.5374 1.5319 1.0959 1.0964 1.0947 1.0818 1.0948 1.0948 1.0931 1.0956 1.0961 1.0963 1.0959 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 18 6 6 7 7 8 5 5 7 7 20 5 5 6 6 22 1 1 1 5 5 11 5 5 10 9 9 12 3 3 8 10 10 11 2 2 2 10 10 14 13 13 13 16 16 18 8 8 8 25 25 26 12 12 14 9 9 9 29 29 30 4 4 4 14 14 33 14 14 14 35 35 36 1 2 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 32 38 39 8 9 8 9 9 20 21 20 21 21 22 23 22 23 23 5 11 15 11 15 15 10 17 17 12 13 13 8 12 12 11 16 16 10 14 24 14 24 24 16 18 19 18 19 19 25 26 27 26 27 27 14 28 28 29 30 31 30 31 31 14 33 34 33 34 34 35 36 37 36 37 37 108.5239 108.25 107.2306 118.5105 114.4309 118.282 120.8141 114.4564 120.8009 119.0272 117.5557 117.3217 112.447 120.5361 118.6238 117.6344 117.5001 112.5596 110.9402 106.5901 107.8971 110.9116 110.9486 109.4093 119.609 118.8955 121.4931 121.6 131.2811 107.1185 122.9413 121.3054 115.7342 121.5668 111.9041 126.5142 107.7443 112.3053 108.5609 104.3892 112.5143 111.2835 102.5737 110.5618 114.0684 108.8568 110.7537 109.7468 110.7996 110.6902 112.4097 106.7044 108.1334 107.8789 111.3953 124.784 123.8024 110.1478 110.6324 113.274 108.7599 107.2921 106.5512 108.1044 108.9069 108.5065 110.9617 111.9225 108.3696 111.6297 112.0854 110.8264 106.5321 107.7682 107.7655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 38 38 38 39 39 39 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 20 20 21 21 1 1 5 5 15 15 1 1 1 5 5 5 11 11 11 5 5 17 17 5 5 5 10 10 10 9 9 13 13 9 9 9 12 12 12 3 3 8 8 10 10 11 11 2 2 2 10 10 10 24 24 24 13 13 18 18 19 19 13 13 13 16 16 16 19 19 19 13 13 13 16 16 16 18 18 18 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 13 13 13 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 17 17 17 17 17 17 12 12 12 12 13 13 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 11 15 10 14 24 14 33 34 20 21 20 21 22 23 22 23 1 11 15 1 11 15 1 11 15 10 17 10 17 10 17 22 23 22 23 3 12 3 12 3 12 25 26 27 25 26 27 25 26 27 12 13 12 13 29 30 31 29 30 31 11 16 11 16 2 14 24 2 14 24 10 16 10 16 14 28 14 28 16 18 19 16 18 19 16 18 19 12 28 12 28 12 28 4 33 34 4 33 34 4 33 34 35 36 37 35 36 37 35 36 37 71.1387 -49.7101 -167.1354 -69.6442 175.9438 52.4659 -179.5732 -58.9212 58.8492 1.3782 -145.6779 141.2163 -5.8398 145.3286 -0.7062 -4.9342 -150.969 -25.0282 93.2326 -144.9505 43.0474 161.3082 -76.875 -164.8565 -46.5957 75.2211 -109.4442 71.1052 -176.6268 3.9225 32.0498 -147.4009 -137.1138 2.4167 1.8536 141.3841 -26.3856 155.1882 -147.2526 34.3211 90.0345 -88.3918 -60.6257 57.547 178.2588 61.0949 179.2677 -60.0205 -176.2142 -58.0414 62.6704 -2.4701 177.2754 176.9658 -3.2886 60.6423 -59.6351 -179.1936 -118.7975 120.9251 1.3665 -10.6835 170.6334 169.5166 -9.1665 75.901 -164.5281 -43.7309 -104.3258 15.2451 136.0423 174.5259 -6.9944 -7.0198 171.4598 -1.4649 -179.9528 179.9313 1.4434 101.0695 -142.9959 -18.7489 -15.3753 100.5593 -135.1937 -136.9892 -21.0546 103.1924 10.8649 -170.6297 -106.2923 72.2131 132.9624 -48.5321 -172.4278 68.2107 -52.9852 -60.4771 -179.8387 58.9655 60.885 -58.4765 -179.6724 58.509 177.9312 -61.6278 -56.5925 62.8297 -176.7294 -176.8082 -57.386 63.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10977 LenP2D= 36015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.61D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00332 0.00333 0.00345 0.00351 0.00479 0.00630 0.00729 0.01168 0.01301 0.01511 0.01524 0.01548 0.01683 0.02079 0.02239 0.02301 0.03023 0.03184 0.03533 0.03708 0.03889 0.04360 0.04593 0.04911 0.05454 0.05547 0.05608 0.05685 0.05840 0.05984 0.06070 0.06118 0.06307 0.07008 0.07150 0.07185 0.07614 0.08000 0.10128 0.10591 0.11016 0.11185 0.12297 0.13280 0.13584 0.14373 0.15405 0.15758 0.15797 0.15989 0.15998 0.16001 0.16009 0.16014 0.16035 0.16043 0.16173 0.16390 0.16522 0.17101 0.17314 0.17478 0.17761 0.18818 0.22367 0.22797 0.23487 0.24642 0.25145 0.25411 0.26067 0.26464 0.26893 0.28267 0.28672 0.29258 0.29418 0.29619 0.30410 0.30861 0.31461 0.31977 0.33944 0.34095 0.34098 0.34136 0.34153 0.34162 0.34166 0.34206 0.34223 0.34297 0.34427 0.34521 0.34640 0.35380 0.35452 0.35674 0.35771 0.35796 0.36951 0.41482 0.42535 0.44552 0.52546 0.52949 0.53289 0.53839 0.54814 0.89936 RFO step: Lambda=-2.79969562D-08. 1 2 0.00046018 0.00000032 0.00000027 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.75715 1.89217 2.80358 1.87362 2.39881 2.77535 1.86847 2.93260 2.90624 2.93443 2.85172 2.88654 2.06410 2.06769 2.06663 2.06657 2.92685 2.93659 2.59458 2.86183 2.78731 2.88532 2.77955 2.59237 2.98260 2.09817 2.88449 2.93945 2.92074 2.08518 2.08565 2.08568 2.06347 2.09292 2.09248 2.08510 2.10158 2.10042 2.08019 2.08476 2.08722 1.84892 1.88114 1.91595 2.05411 2.04929 2.02358 2.11307 1.99905 2.02483 2.04933 2.04205 2.07566 2.02334 2.07565 2.02580 2.07376 2.02907 2.01065 1.92177 1.89672 1.89472 1.92679 1.93284 1.89011 2.05924 2.08150 2.14209 2.15332 2.25861 1.87094 2.08517 2.19763 2.00037 2.09044 1.93794 2.25425 1.94362 1.89320 1.88710 1.82775 1.97042 1.94064 1.80235 1.88498 1.99227 1.89315 1.96734 1.91773 1.88990 1.92021 1.95612 1.89304 1.90229 1.90121 1.94452 2.19412 2.14365 1.94241 1.94535 1.95528 1.85542 1.88485 1.87602 1.87176 1.93667 1.93559 1.89973 1.91408 1.90543 1.93355 1.90772 1.93153 1.91641 1.87516 1.89899 2.35243 0.24002 -1.81217 -0.74716 -2.74960 1.42722 3.09479 -1.11566 1.00526 -0.04008 -2.54032 2.45895 -0.04129 2.49629 -0.02201 -0.05773 -2.57603 -0.44645 1.64786 -2.54213 0.72726 2.82157 -1.36842 -2.96347 -0.86916 1.22404 -2.03093 1.08282 3.04956 -0.11988 0.48790 -2.68154 -2.53321 -0.01263 0.03911 2.55969 -0.28055 2.86558 -2.38987 0.75626 1.77456 -1.36249 -1.02273 1.04344 -3.12162 1.08904 -3.12798 -1.00985 -3.07914 -1.01296 1.10516 0.03582 -3.13641 -3.07689 0.03406 1.16383 -0.90422 -3.00716 -2.00700 2.20814 0.10520 -0.14647 2.96256 3.01991 -0.15425 1.37995 -2.86058 -0.74681 -1.78843 0.25422 2.36800 2.86666 -0.23573 -0.27982 2.90098 -0.02059 -3.11787 3.08454 -0.01273 1.82088 -2.45932 -0.32106 -0.25610 1.74688 -2.39805 -2.38943 -0.38644 1.75182 0.17782 -3.00659 -1.81928 1.27949 2.33627 -0.84814 -2.98781 1.19893 -0.88457 -1.04559 3.14115 1.05765 1.11209 -0.98435 -3.06785 1.06937 -3.09981 -1.00868 -0.97986 1.13414 -3.05792 -3.09354 -0.97954 1.11159 -0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 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-0.00011 -0.00013 -0.00004 -0.00003 -0.00004 -0.00002 -0.00023 -0.00001 -0.00022 -0.00007 -0.00029 0.00000 -0.00009 0.00002 -0.00006 0.00016 0.00018 0.00007 0.00009 0.00006 0.00007 -0.00012 -0.00014 -0.00012 -0.00002 -0.00005 -0.00002 -0.00004 -0.00006 -0.00003 0.00011 -0.00009 0.00033 0.00013 -0.00014 -0.00013 -0.00013 -0.00037 -0.00036 -0.00035 -0.00004 0.00007 0.00012 0.00023 -0.00024 -0.00007 -0.00018 -0.00041 -0.00024 -0.00035 -0.00005 -0.00019 -0.00007 -0.00020 -0.00013 0.00002 0.00000 0.00015 0.00028 0.00044 0.00045 0.00017 0.00033 0.00034 0.00030 0.00046 0.00047 -0.00003 -0.00017 -0.00015 -0.00030 -0.00011 -0.00026 -0.00002 -0.00003 -0.00002 0.00008 0.00006 0.00008 -0.00003 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 0.00004 0.00007 0.00007 0.00001 0.00003 0.00003 -0.00008 -0.00007 -0.00008 0.00001 0.00003 -0.00005 0.00001 0.00002 -0.00011 0.00020 0.00004 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00002 -0.00005 0.00003 -0.00002 0.00004 0.00015 0.00001 -0.00003 -0.00003 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00015 0.00010 0.00005 -0.00013 0.00010 -0.00005 0.00013 -0.00005 -0.00006 0.00005 -0.00003 0.00001 0.00004 0.00002 0.00017 -0.00009 0.00008 -0.00012 0.00005 -0.00003 0.00000 -0.00012 0.00000 0.00009 -0.00004 -0.00004 0.00007 -0.00002 -0.00007 0.00009 -0.00003 0.00009 -0.00006 0.00006 0.00000 -0.00006 0.00016 0.00019 -0.00007 -0.00002 -0.00019 -0.00005 0.00003 0.00004 0.00001 0.00018 -0.00024 0.00000 0.00002 0.00004 0.00004 0.00001 -0.00006 -0.00004 0.00003 0.00004 -0.00008 0.00000 -0.00007 0.00003 -0.00002 0.00003 0.00003 0.00007 0.00007 0.00001 -0.00005 -0.00003 -0.00006 -0.00003 -0.00008 -0.00004 0.00010 0.00000 0.00006 -0.00031 -0.00018 -0.00028 0.00230 0.00213 0.00212 0.00020 0.00022 0.00019 0.00003 -0.00002 -0.00010 -0.00015 0.00023 0.00014 0.00020 0.00011 -0.00023 -0.00031 -0.00027 -0.00026 -0.00034 -0.00030 -0.00017 -0.00024 -0.00020 0.00026 -0.00007 0.00014 -0.00019 0.00011 -0.00022 0.00000 -0.00026 0.00004 -0.00022 0.00002 0.00019 0.00005 0.00022 0.00006 0.00023 -0.00007 -0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00009 -0.00005 -0.00005 0.00004 -0.00016 0.00039 0.00019 -0.00062 -0.00054 -0.00056 -0.00097 -0.00090 -0.00091 -0.00006 0.00012 0.00010 0.00028 -0.00054 -0.00024 -0.00042 -0.00071 -0.00041 -0.00060 0.00007 -0.00015 -0.00012 -0.00034 -0.00004 0.00004 0.00017 0.00025 0.00066 0.00089 0.00093 0.00039 0.00062 0.00066 0.00066 0.00090 0.00094 -0.00022 -0.00030 -0.00036 -0.00043 -0.00033 -0.00041 0.00022 0.00013 0.00025 0.00036 0.00027 0.00039 0.00018 0.00009 0.00021 -0.00005 0.00001 0.00000 0.00008 0.00014 0.00013 0.00001 0.00006 0.00006 2.75707 1.89210 2.80350 1.87364 2.39884 2.77530 1.86848 2.93262 2.90613 2.93462 2.85177 2.88657 2.06410 2.06769 2.06666 2.06657 2.92685 2.93653 2.59458 2.86181 2.78725 2.88535 2.77954 2.59241 2.98275 2.09818 2.88446 2.93943 2.92082 2.08519 2.08566 2.08570 2.06349 2.09291 2.09251 2.08508 2.10160 2.10044 2.08019 2.08476 2.08721 1.84907 1.88124 1.91600 2.05398 2.04940 2.02353 2.11320 1.99900 2.02477 2.04939 2.04202 2.07567 2.02337 2.07567 2.02598 2.07366 2.02914 2.01053 1.92182 1.89670 1.89472 1.92667 1.93285 1.89020 2.05920 2.08146 2.14216 2.15330 2.25854 1.87103 2.08515 2.19772 2.00031 2.09050 1.93794 2.25419 1.94378 1.89339 1.88703 1.82773 1.97023 1.94059 1.80238 1.88502 1.99228 1.89334 1.96710 1.91774 1.88992 1.92024 1.95616 1.89305 1.90223 1.90117 1.94456 2.19416 2.14358 1.94240 1.94528 1.95531 1.85540 1.88488 1.87605 1.87182 1.93674 1.93560 1.89968 1.91405 1.90538 1.93352 1.90764 1.93149 1.91651 1.87516 1.89905 2.35212 0.23984 -1.81245 -0.74486 -2.74747 1.42933 3.09499 -1.11544 1.00545 -0.04005 -2.54034 2.45885 -0.04144 2.49652 -0.02187 -0.05753 -2.57592 -0.44668 1.64755 -2.54240 0.72700 2.82123 -1.36872 -2.96363 -0.86940 1.22383 -2.03066 1.08275 3.04970 -0.12007 0.48801 -2.68176 -2.53322 -0.01290 0.03914 2.55947 -0.28053 2.86577 -2.38982 0.75648 1.77463 -1.36226 -1.02281 1.04341 -3.12165 1.08903 -3.12794 -1.00982 -3.07923 -1.01301 1.10511 0.03586 -3.13657 -3.07651 0.03425 1.16321 -0.90477 -3.00772 -2.00797 2.20724 0.10429 -0.14653 2.96268 3.02001 -0.15397 1.37941 -2.86082 -0.74723 -1.78914 0.25381 2.36740 2.86672 -0.23588 -0.27993 2.90064 -0.02063 -3.11782 3.08471 -0.01249 1.82154 -2.45843 -0.32013 -0.25572 1.74750 -2.39738 -2.38877 -0.38555 1.75275 0.17759 -3.00689 -1.81964 1.27906 2.33594 -0.84854 -2.98759 1.19906 -0.88432 -1.04523 3.14142 1.05804 1.11227 -0.98426 -3.06764 1.06932 -3.09981 -1.00868 -0.97978 1.13428 -3.05778 -3.09354 -0.97948 1.11165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001690 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.796297e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 19 8 32 13 38 11 18 39 6 7 8 9 7 20 21 22 23 11 15 10 17 12 13 12 16 14 24 16 18 19 25 26 27 28 29 30 31 33 34 35 36 37 1.459 1.0013 1.4836 0.9915 1.2694 1.4687 0.9888 1.5519 1.5379 1.5528 1.5091 1.5275 1.0923 1.0942 1.0936 1.0936 1.5488 1.554 1.373 1.5144 1.475 1.5268 1.4709 1.3718 1.5783 1.1103 1.5264 1.5555 1.5456 1.1034 1.1037 1.1037 1.0919 1.1075 1.1073 1.1034 1.1121 1.1115 1.1008 1.1032 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 13 18 6 6 7 7 8 5 5 7 7 20 5 5 6 6 22 1 1 1 5 5 11 5 5 10 9 9 12 3 3 8 10 10 11 2 2 2 10 10 14 13 13 13 16 16 18 8 8 8 25 25 26 12 12 14 9 9 9 29 29 30 4 4 4 14 14 33 14 14 14 35 35 36 1 2 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 32 38 39 8 9 8 9 9 20 21 20 21 21 22 23 22 23 23 5 11 15 11 15 15 10 17 17 12 13 13 8 12 12 11 16 16 10 14 24 14 24 24 16 18 19 18 19 19 25 26 27 26 27 27 14 28 28 29 30 31 30 31 31 14 33 34 33 34 34 35 36 37 36 37 37 105.9353 107.7816 109.7758 117.6916 117.4158 115.9425 121.0701 114.537 116.014 117.4181 117.001 118.9267 115.9287 118.9258 116.07 118.8175 116.257 115.2015 110.1092 108.6743 108.5593 110.3971 110.7437 108.2953 117.9859 119.2611 122.7326 123.3761 129.4088 107.1969 119.4716 125.9152 114.6126 119.7732 111.0359 129.1592 111.3611 108.4724 108.1231 104.7226 112.8969 111.1905 103.2672 108.0014 114.1486 108.4695 112.7204 109.878 108.283 110.0198 112.0776 108.463 108.9931 108.9314 111.4131 125.714 122.8224 111.2917 111.4602 112.029 106.3075 107.9938 107.488 107.2438 110.9632 110.9013 108.8463 109.6688 109.1734 110.7842 109.3042 110.6685 109.802 107.4388 108.8042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 32 32 32 38 38 38 39 39 39 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 20 20 21 21 1 1 5 5 15 15 1 1 1 5 5 5 11 11 11 5 5 17 17 5 5 5 10 10 10 9 9 13 13 9 9 9 12 12 12 3 3 8 8 10 10 11 11 2 2 2 10 10 10 24 24 24 13 13 18 18 19 19 13 13 13 16 16 16 19 19 19 13 13 13 16 16 16 18 18 1 1 1 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 13 13 13 18 18 18 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 17 17 17 17 17 17 12 12 12 12 13 13 13 13 13 13 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 11 15 10 14 24 14 33 34 20 21 20 21 22 23 22 23 1 11 15 1 11 15 1 11 15 10 17 10 17 10 17 22 23 22 23 3 12 3 12 3 12 25 26 27 25 26 27 25 26 27 12 13 12 13 29 30 31 29 30 31 11 16 11 16 2 14 24 2 14 24 10 16 10 16 14 28 14 28 16 18 19 16 18 19 16 18 19 12 28 12 28 12 28 4 33 34 4 33 34 4 33 34 35 36 37 35 36 37 35 36 134.7844 13.7521 -103.8297 -42.809 -157.5403 81.7735 177.3183 -63.9227 57.5971 -2.2966 -145.5497 140.8873 -2.3657 143.0271 -1.2612 -3.3076 -147.5959 -25.5797 94.4154 -145.6534 41.6688 161.6639 -78.4048 -169.7942 -49.7991 70.1321 -116.3635 62.0412 174.7269 -6.8684 27.9545 -153.6408 -145.1424 -0.7237 2.2407 146.6594 -16.0745 164.1856 -136.9297 43.3304 101.675 -78.0649 -58.5984 59.7845 -178.8558 62.3973 -179.2198 -57.8601 -176.4215 -58.0386 63.3212 2.0525 -179.7033 -176.293 1.9512 66.6824 -51.808 -172.2975 -114.9924 126.5172 6.0278 -8.3921 169.742 173.0279 -8.838 79.0653 -163.8994 -42.789 -102.4695 14.5659 135.6762 164.2474 -13.5064 -16.0323 166.214 -1.1798 -178.6406 176.7313 -0.7294 104.3287 -140.9087 -18.3955 -14.6737 100.0888 -137.3979 -136.9041 -22.1416 100.3716 10.1882 -172.2651 -104.2373 73.3093 133.8586 -48.5948 -171.1889 68.6938 -50.6822 -59.9078 179.9749 60.5989 63.7183 -56.399 -175.775 61.2704 -177.6061 -57.7932 -56.1421 64.9814 -175.2057 -177.2471 -56.1235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13227 0.85947 0.94174 0.91511 1.16957 1.21634 1.08421 0.41448 0.40938 0.27427 1.13227 0.85948 0.94180 0.91001 1.26390 1.12722 1.07754 0.46339 0.30513 0.32466 1.13248 0.85917 0.97599 0.84939 1.34722 1.08592 0.95612 0.41030 0.19228 0.33786 1.13227 0.85954 0.94121 0.90460 1.24487 1.12044 1.10706 0.42540 0.37326 0.32531 1.17421 0.81393 0.72818 0.52136 0.87580 0.89033 0.87357 -0.03234 -0.02319 -0.04217 1.17416 0.81428 0.73124 0.60471 0.91217 0.93987 0.85470 0.20242 0.28793 0.10628 1.17414 0.81431 0.72954 0.62466 0.88931 0.93792 0.89038 0.15399 0.17683 0.15954 1.17439 0.81377 0.73794 0.55617 0.81473 0.84066 0.88864 0.02895 -0.08616 0.04098 1.17434 0.81373 0.74463 0.45062 0.91521 0.89363 0.78191 -0.13393 -0.07613 0.20103 1.17429 0.81357 0.75075 0.38495 0.92112 0.90790 0.80719 -0.12169 -0.04251 0.22151 1.17455 0.81353 0.78856 0.33882 0.94471 0.87839 0.67331 0.26554 0.08532 0.17541 1.17428 0.81362 0.75657 0.40313 0.93791 0.91896 0.79835 -0.07560 -0.12040 0.24460 1.17434 0.81388 0.73016 0.70078 0.90053 0.91941 0.76528 0.13057 0.27393 0.04287 1.17431 0.81388 0.72967 0.50401 0.88678 0.84928 0.86987 -0.04373 -0.04153 -0.00961 1.17418 0.81420 0.72519 0.71078 0.93559 0.94727 0.85300 0.23179 0.24682 0.13405 1.17442 0.81376 0.75606 0.60087 0.93395 0.95700 0.69932 0.06138 0.21289 0.17967 1.17415 0.81422 0.72246 0.73499 0.93320 0.88963 0.93049 0.26183 0.16885 0.25767 1.17435 0.81414 0.74563 0.61688 0.90430 0.79040 0.92082 0.19370 0.08937 0.17411 1.17419 0.81428 0.72478 0.70659 0.88883 0.93660 0.90486 0.18533 0.22629 0.19300 0.51864 0.23654 0.51760 0.23391 0.51981 0.24193 0.51401 0.22666 0.52468 0.25100 0.51116 0.24714 0.51042 0.23414 0.51199 0.25092 0.51447 0.18056 0.51205 0.23552 0.51383 0.24531 0.52022 0.24127 0.49612 0.15843 0.52366 0.27255 0.52358 0.26018 0.51089 0.24014 0.51074 0.24406 0.51467 0.27351 0.49785 0.15417 0.49863 0.15146 -0.8194 -5.6462 -3.2515 6.5668 -112.8617 -117.5922 -105.2653 -4.1945 7.6609 -1.5435 -0.9553 -5.6858 6.6411 -4.1945 7.6609 -1.5435 -33.6682 -42.2473 -24.9604 -6.5623 -13.9568 -44.7612 -9.9721 18.5526 -1.3112 -12.5271 -4058.5414 -1522.4128 -760.0069 -22.7760 157.9880 -15.3270 -43.1508 101.1219 -22.7546 -958.2324 -682.9060 -353.1251 -26.3372 -22.4169 -7.3495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:17,19,15,6,7,16,18,9,12,10,11,13,14,8,5,4,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,17.1/rA:39OOO1OCCCCC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s5;s9;s3s8;s10s11;s2s10;s13;s8;s12s14;s9;s4s14;s14;s6;s6;s7;s7;s13;s15;s15;s15;s16;s17;s17;s17;s1;s18;s18;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.379535 0.000000 2.677414 5.659136 0.000000 7.420978 4.858949 5.334494 0.000000 2.469397 4.646569 3.613663 6.462612 0.000000 2.841335 5.923059 4.265447 7.040379 1.551863 0.000000 2.897722 5.824249 4.848042 7.926482 1.537915 1.527491 0.000000 1.459023 4.922205 2.438194 6.426595 1.552831 2.656929 2.620291 0.000000 3.827839 3.333962 4.201320 5.650072 1.509068 2.615753 2.652914 2.575820 0.000000 4.252328 2.486459 3.730921 4.440182 2.471219 3.616063 3.882145 2.875713 1.372992 0.000000 2.444321 4.581763 1.269393 5.102146 2.546877 3.495753 3.934333 1.548823 2.968840 2.548266 0.000000 3.763630 3.316889 2.442396 3.981848 2.894685 3.976606 4.430360 2.541639 2.507759 1.474979 1.470877 0.000000 5.748428 1.483591 4.857556 3.811214 3.951811 5.010949 5.267679 4.352821 2.622612 1.526845 3.809579 2.416298 0.000000 6.149170 2.485155 4.554109 2.435345 4.843506 5.822686 6.311705 4.868926 3.795390 2.459112 3.837186 2.395991 1.578322 0.000000 2.446809 4.725787 3.337654 7.146174 2.556457 3.908297 3.304969 1.553975 3.176931 3.388979 2.514910 3.188647 4.636109 5.250824 0.000000 4.997802 3.312972 3.091764 2.854798 4.241837 5.235058 5.778824 3.862264 3.640933 2.347354 2.567827 1.371821 2.434500 1.526408 4.352365 0.000000 5.063886 3.619660 5.710720 6.493512 2.608613 3.274297 3.047101 3.932127 1.514415 2.535187 4.482799 3.910439 3.162862 4.620443 4.319781 4.865339 0.000000 6.875518 3.714332 5.213744 1.468653 5.502484 6.131629 6.910099 5.734320 4.481831 3.335063 4.646196 3.329432 2.535367 1.555492 6.420518 2.500768 5.147270 0.000000 7.323360 2.718271 5.582995 2.933738 6.146410 7.260490 7.597718 6.016960 5.064330 3.740152 4.974692 3.615675 2.622198 1.545590 6.092100 2.557573 5.771261 2.538369 0.000000 2.443546 6.696711 3.960253 7.291088 2.255708 1.092274 2.245274 2.780898 3.496913 4.283976 3.504280 4.294514 5.723522 6.314030 4.173029 5.511967 4.334476 6.569001 7.759743 0.000000 3.895840 5.987376 4.966159 6.888734 2.273610 1.094176 2.268761 3.570708 2.775501 3.765094 4.165983 4.342120 4.959535 5.822695 4.804404 5.467658 3.073951 5.899441 7.309679 1.853494 0.000000 3.969380 5.857624 5.816191 8.386785 2.277752 2.267077 1.093614 3.541635 2.866096 4.221038 4.802415 5.057954 5.424648 6.660656 3.986259 6.355282 2.681208 7.237931 7.902054 3.146567 2.584150 0.000000 2.550051 6.564335 4.945571 8.665326 2.244844 2.237663 1.093579 2.729533 3.550309 4.660033 4.206226 4.979754 6.100530 7.053794 3.213201 6.351339 4.059526 7.743363 8.284362 2.507230 3.146834 1.846724 0.000000 6.410390 2.111539 5.678866 3.991872 4.366409 5.184408 5.528781 5.067451 2.930972 2.209796 4.629307 3.290786 1.110304 2.234003 5.483935 3.309650 3.015286 2.544908 3.226272 5.980547 4.898461 5.531042 6.476446 0.000000 2.663016 5.400540 4.252037 8.142847 2.792799 3.968137 2.991650 2.169847 3.588423 4.132676 3.468457 4.170529 5.397073 6.193956 1.103429 5.391788 4.457136 7.329950 7.050996 4.265459 4.905218 3.560802 2.659195 6.139610 0.000000 2.699366 5.315512 3.180516 7.389959 3.514967 4.761960 4.274714 2.192545 4.155963 4.131184 2.733160 3.581622 5.279636 5.631381 1.103680 4.553896 5.377053 6.854965 6.320532 4.835547 5.704714 5.028528 4.027180 6.226908 1.790816 0.000000 3.421741 3.747971 3.812745 6.740980 2.814067 4.335512 3.720620 2.218620 2.871369 2.889406 2.808029 2.943500 3.895078 4.622282 1.103696 3.969290 3.891940 5.917327 5.324517 4.803827 5.063480 4.182871 3.876217 4.778780 1.796778 1.796292 0.000000 5.359375 4.251621 3.022562 2.803556 5.045082 5.961129 6.574067 4.419048 4.639423 3.400972 2.949036 2.196146 3.485458 2.308493 4.899447 1.091944 5.925644 3.009773 2.918322 6.071652 6.254895 7.246279 7.043721 4.327238 5.985119 4.873622 4.639033 0.000000 5.259426 3.930283 6.226239 7.414679 2.960967 3.748364 3.042232 4.174072 2.176727 3.236679 4.980981 4.548584 3.855934 5.365627 4.219655 5.562938 1.107526 6.076632 6.362791 4.803038 3.733655 2.447058 3.904385 3.830887 4.129690 5.300841 3.754580 6.610423 0.000000 5.274413 4.638754 6.134730 6.946683 2.859703 2.958514 2.933590 4.367169 2.178658 3.301256 4.988255 4.565741 3.993039 5.348296 4.995438 5.551434 1.107291 5.620095 6.611287 4.035042 2.465393 2.435596 4.007953 3.669260 5.033636 6.065773 4.753740 6.577450 1.772401 0.000000 5.972304 3.107440 6.245201 6.109238 3.543330 4.226596 4.141819 4.737621 2.182752 2.676380 5.020369 4.146409 2.721277 4.241478 5.057580 4.829484 1.103385 4.679972 5.265654 5.257764 3.890400 3.764313 5.153036 2.289000 5.313655 6.056710 4.451970 5.918666 1.788595 1.782652 0.000000 1.001291 6.689996 2.043444 7.154922 3.189705 3.511648 3.829138 1.983310 4.402315 4.561581 2.303842 3.758693 5.987568 6.130619 2.956632 4.823015 5.758049 6.804918 7.262403 2.945856 4.483697 4.908739 3.537245 6.708579 3.394943 2.898497 3.890769 4.985610 6.057033 5.995167 6.581696 0.000000 7.789899 3.792076 6.275215 2.135979 6.190102 6.809579 7.516874 6.584130 4.998282 3.946191 5.618375 4.236965 2.825747 2.184934 7.183074 3.464564 5.372440 1.112106 2.735343 7.354935 6.461667 7.703720 8.419413 2.486654 8.036988 7.686256 6.572269 4.015156 6.279311 5.832827 4.698563 7.797180 0.000000 6.347009 4.092314 4.924621 2.134737 4.902853 5.305184 6.232705 5.305460 3.990931 3.071123 4.330437 3.171209 2.683537 2.195180 6.209073 2.743559 4.646656 1.111492 3.502871 5.722576 4.974651 6.571125 7.101107 2.528413 7.048361 6.737867 5.837655 3.350449 5.668378 4.938902 4.303778 6.319586 1.812218 0.000000 7.147941 2.513918 5.529010 3.906096 6.106784 7.380757 7.521813 5.823177 5.099684 3.830379 4.896126 3.662681 2.893899 2.192726 5.627496 2.793988 5.848060 3.504733 1.100790 7.885697 7.564754 7.831129 8.113672 3.704022 6.568087 5.766523 4.789767 3.131230 6.270684 6.795865 5.432068 7.115016 3.765348 4.356311 0.000000 7.791713 3.810502 5.746889 2.535039 6.855568 7.892308 8.355117 6.589416 5.894739 4.531910 5.366236 4.120183 3.561983 2.175609 6.749109 2.841778 6.711434 2.734156 1.103208 8.277430 7.952084 8.747854 9.003590 4.120579 7.768715 6.850290 6.081692 2.797069 7.358742 7.493329 6.244005 7.595449 3.016209 3.774662 1.803223 0.000000 8.146027 2.762839 6.571231 3.394954 6.717275 7.795934 8.094043 6.786424 5.472627 4.251559 5.866159 4.442226 2.866689 2.194056 6.835447 3.510802 5.910392 2.817915 1.104510 8.396441 7.728314 8.265238 8.859021 3.148200 7.720303 7.164767 5.983830 3.971024 6.484545 6.735318 5.221799 8.167386 2.555878 3.806828 1.777757 1.795144 0.000000 6.123121 0.991479 5.831782 5.705303 4.266721 5.580504 5.260968 4.676275 2.979941 2.535934 4.658316 3.588077 2.020520 3.312486 4.344227 3.922865 3.047987 4.492020 3.694013 6.430766 5.684006 5.179665 5.983365 2.502819 4.850193 5.055558 3.335748 4.908703 3.132809 4.128683 2.647136 6.568614 4.587774 4.690380 3.395574 4.776638 3.739147 0.000000 8.009244 5.669727 5.963946 0.988753 7.032256 7.431049 8.439922 7.095392 6.247929 5.139786 5.793229 4.750080 4.541885 3.310761 7.937701 3.736518 7.007648 2.029090 3.838112 7.643395 7.170205 8.884649 9.211867 4.535645 8.908217 8.214783 7.582286 3.666441 7.991414 7.336134 6.601061 7.726958 2.437083 2.397340 4.852509 3.411438 4.146162 6.490361 0.000000 0.6215881 0.2756731 0.2384767 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 10958 LenP2D= 35871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.824454644966 -882.977072119815 -0.152617474848 -883.153649395588 -0.176577275773 -880.129885856117 3.023763539470 -882.864127774302 -2.734241918185 -883.233751529175 -0.369623754873 -883.255724033115 -0.021972503940 -883.258011505800 -0.002287472686 -883.258543077314 -0.000531571514 -883.258552062126 -0.000008984812 -883.258554140936 -0.000002078809 -883.258703109523 -0.000148968588 -883.258703723851 -0.000000614328 -883.258703646823 0.000000077028 -883.258703748979 -0.000000102155 -883.258703753164 -0.000000004185 -883.258703754033 -0.000000000869 -883.258703754132 -0.000000000100 -883.258703754190 -0.000000000058 -883.258703754153 0.000000000037 -883.258703754 20 8.803268853381e+02 -5.191632782266e+03 1.863849478518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22366908e-01 -2.22137286e+00 -1.27922868e+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 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 0.030529953 0.002903472 0.010970554 -0.023032560 0.001829836 0.031778827 0.003705386 0.050082635 -0.004121931 -0.013491564 0.031468312 0.004998734 -0.016382623 -0.003950762 0.004096905 0.001883075 0.001995978 -0.020046156 0.012851605 -0.006893712 0.008824957 -0.004605477 -0.005374934 0.001092873 0.011776654 -0.016177041 0.004375350 0.002043921 0.008069331 -0.009417627 -0.020241119 -0.041553266 0.004567849 0.033931748 0.004811245 0.001949660 0.005313919 -0.000035975 -0.019421732 -0.003343942 0.004657276 0.007293984 0.002397756 0.003531056 0.005238143 -0.027299708 0.012137371 -0.000651600 0.000673934 0.003106373 -0.003146440 0.009705545 -0.018602721 0.001462908 -0.004729661 -0.000936675 0.007162857 0.002230633 0.008032832 -0.002539132 -0.006395511 -0.002810979 -0.002671766 -0.002089193 -0.007975371 0.002460327 0.003136456 0.006029909 0.003439133 -0.003109199 -0.005917637 -0.009910640 0.005017094 -0.003535273 -0.002763697 -0.001257928 0.005598387 -0.000076686 -0.004876033 -0.003855720 -0.000099137 -0.003976536 0.006084343 0.000143713 0.006163363 -0.003982073 0.003344010 0.005453276 -0.005948477 -0.005340560 -0.007482296 -0.002113878 -0.000058863 -0.003370280 0.010068920 -0.012947874 -0.003291762 -0.014026557 0.003258736 0.012817940 -0.006606581 -0.002782656 0.003659151 -0.003062947 0.002988487 -0.001060832 0.004108430 -0.006025162 -0.003538380 -0.005464891 0.000939025 0.009034389 -0.012380626 0.004203439 -0.008751196 0.006690390 -0.012568811 0.050082635 0.011489219 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.289880401488 -883.289894762126 -0.000014360638 -883.289894607800 0.000000154326 -883.289894930789 -0.000000322988 -883.289894977670 -0.000000046881 -883.289894996082 -0.000000018412 -883.289894997698 -0.000000001616 -883.289894997772 -0.000000000075 -883.289894997788 -0.000000000016 -883.289894997767 0.000000000021 -883.289894998 10 8.790340013603e+02 -5.155065037075e+03 1.846336343835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.769546 -18.768417 -18.765126 -18.752945 -9.993882 -9.969696 -9.964304 -9.956686 -9.931563 -9.930286 -9.929688 -9.921611 -9.921080 -9.915645 -9.910282 -9.902612 -9.902431 -9.889254 -9.876341 -0.967657 -0.935987 -0.931729 -0.921818 -0.810257 -0.788554 -0.733588 -0.708830 -0.686420 -0.647351 -0.625795 -0.617254 -0.592160 -0.574047 -0.541570 -0.527377 -0.510163 -0.499916 -0.469830 -0.468870 -0.459460 -0.447843 -0.433167 -0.417993 -0.412789 -0.406170 -0.398038 -0.384796 -0.377943 -0.373390 -0.370342 -0.363680 -0.358586 -0.351499 -0.338538 -0.333885 -0.326677 -0.321756 -0.314455 -0.311988 -0.307006 -0.295357 -0.288448 -0.281555 -0.276983 -0.265716 -0.258592 -0.228424 -0.227473 -0.222510 -0.214007 -0.193852 -0.104644 -0.053898 0.022432 0.029235 0.049719 0.062818 0.076787 0.079269 0.083651 0.092736 0.096156 0.106331 0.110068 0.120591 0.123494 0.129275 0.131372 0.136275 0.137472 0.140650 0.145261 0.150590 0.156798 0.159366 0.166222 0.173053 0.177201 0.183186 0.186991 0.192040 0.195159 0.204348 0.209508 0.218918 0.219166 0.230781 0.234861 0.244444 0.249441 0.257097 0.258960 0.267562 0.283207 0.291242 0.303712 0.306658 0.308731 0.313758 0.323567 0.326918 0.339178 0.341068 0.349537 0.359113 0.370675 0.374200 0.384431 0.388893 0.399238 0.404915 0.407240 0.415591 0.422749 0.430557 0.434011 0.440277 0.463044 0.467199 0.476597 0.484498 0.492459 0.504572 0.506274 0.513274 0.526649 0.530478 0.542495 0.560445 0.587028 0.594194 0.606643 0.622872 0.632605 0.649988 0.653301 0.670099 0.682115 0.712659 0.742611 0.745690 0.773296 0.787274 0.795793 0.815425 0.829606 0.835207 0.855173 0.868758 0.875601 0.879159 0.903737 0.913654 0.938968 0.944970 0.963554 0.974556 0.988079 0.990597 1.010507 1.016468 1.030480 1.035113 1.054808 1.072298 1.079210 1.106721 1.112861 1.121563 1.129699 1.149805 1.158074 1.164079 1.166199 1.169542 1.191065 1.204853 1.237342 1.249844 1.274466 1.291384 1.316475 1.338442 1.358295 1.383685 1.389005 1.478004 1.671165 1.674991 1.770395 1.828144 22.334408 22.493265 22.547495 22.576348 22.586122 22.608924 22.621259 22.635538 22.649115 22.657089 22.660913 22.684543 22.690343 22.774848 22.826500 41.479722 41.525230 41.544865 41.584707 29.117190 29.118947 29.117875 29.117313 15.953333 15.958784 15.958818 15.959456 15.954635 15.956207 15.957972 15.951692 15.952652 15.951769 15.955372 15.957015 15.955936 15.955391 15.956175 2.505001 2.516203 2.517197 2.622500 1.525212 1.528493 1.500105 1.581275 1.565730 1.596057 1.429537 1.510520 1.659842 1.585567 1.329319 1.555703 1.501904 1.312931 1.478206 1.587080 1.521046 1.439389 1.298896 1.168467 1.309531 1.312995 1.480886 1.065021 1.374936 1.655693 1.395827 1.278881 1.254408 1.229313 1.382827 1.411117 1.551673 1.146764 1.580486 1.550988 1.396764 1.521290 1.868458 1.844931 1.915980 1.532312 1.486476 2.208836 2.188591 2.266259 2.148879 1.514168 1.796929 1.690991 1.534914 1.507586 1.606574 1.736034 1.206941 1.377849 1.361887 1.366687 1.260229 1.205965 1.404780 1.190288 1.300538 1.271241 1.395747 1.544737 1.366700 1.196778 1.418489 1.237164 1.413706 1.320409 1.607031 1.562242 1.491327 1.328238 1.808823 1.389108 1.463910 1.425785 1.451271 1.563524 1.393394 1.574220 1.554189 1.608593 1.359227 1.626976 1.484330 1.383603 1.295157 1.501793 1.592130 1.563829 1.685657 1.618333 1.661625 1.923168 1.893427 2.098307 2.052393 1.966182 1.938009 2.076643 2.069346 1.691772 2.343666 2.279587 2.025700 2.335732 2.687155 2.082438 2.236664 2.172926 2.139115 1.877104 1.845855 2.238549 1.900283 2.207963 2.133709 2.120915 2.461674 2.512949 2.209364 2.151771 2.226687 2.253581 2.241206 2.043994 2.230267 2.438846 2.345185 2.202032 2.375379 2.564182 2.268599 2.606405 2.384860 2.322741 2.570587 2.375061 2.597351 2.649746 2.787491 3.251153 2.850494 2.849053 2.766320 2.778166 2.919565 2.968813 2.993858 2.961489 2.974341 2.893267 2.677150 2.804830 2.861233 2.616592 2.731906 2.647960 2.764300 2.771446 2.735759 2.697411 2.744468 2.633388 2.692531 2.637042 2.622274 2.857648 2.729068 2.766834 3.073044 3.105127 3.308502 3.144264 2.924970 3.186347 2.925588 2.993850 2.861689 3.333208 4.733658 5.062048 4.989701 5.168494 57.417326 57.406616 57.411966 57.409109 57.402297 57.398067 57.394279 57.390172 57.397681 57.392227 57.401374 57.397764 57.386254 57.402872 57.404076 105.851197 105.845618 105.844098 105.843443 8.790340013603D+02 PT6773.900S 2017-07-24T22:38:46.000+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 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 -0.416844 -0.405401 -0.146745 -0.433974 0.220312 -0.627777 -0.550621 0.189936 0.234969 0.182922 -0.138136 0.148581 -0.451744 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13232 0.85945 0.93979 0.92881 1.10974 1.02920 1.30877 0.40590 0.26051 0.50151 1.13238 0.85939 0.94696 0.92755 1.14523 1.24340 1.03823 0.38481 0.43355 0.32568 1.13255 0.85914 0.97563 0.87336 1.32532 1.05549 0.98124 0.43633 0.21960 0.35680 1.13235 0.85950 0.94323 0.92051 1.24181 1.10003 1.09608 0.44275 0.39118 0.33232 1.17424 0.81398 0.72490 0.54695 0.86626 0.87475 0.88230 -0.04179 -0.05312 -0.01279 1.17424 0.81428 0.73349 0.62871 0.88951 0.94602 0.83628 0.19773 0.26168 0.10417 1.17421 0.81432 0.73051 0.63251 0.87515 0.93052 0.88173 0.14366 0.18753 0.16399 1.17445 0.81379 0.73657 0.56993 0.78828 0.84944 0.87840 0.03726 0.01335 0.06728 1.17440 0.81375 0.74634 0.47212 0.90801 0.89422 0.76302 -0.11885 -0.08004 0.18890 1.17434 0.81368 0.74434 0.44720 0.90212 0.88712 0.81569 -0.09663 -0.04214 0.24132 1.17461 0.81355 0.78769 0.36657 0.94410 0.85542 0.66706 0.22788 0.07326 0.16238 1.17433 0.81370 0.75383 0.42539 0.92452 0.90340 0.79923 -0.09790 -0.15541 0.24794 1.17445 0.81388 0.72880 0.71051 0.88995 0.90894 0.74128 0.12394 0.22863 0.05380 1.17437 0.81390 0.72940 0.51228 0.87726 0.83974 0.86323 -0.03053 -0.02664 -0.00015 1.17424 0.81423 0.72520 0.70516 0.93460 0.93299 0.84266 0.23429 0.23443 0.13112 1.17450 0.81380 0.75900 0.61999 0.92029 0.95157 0.67997 0.06086 0.20632 0.18256 1.17417 0.81426 0.71980 0.74574 0.93521 0.87833 0.92360 0.26833 0.16988 0.25005 1.17445 0.81415 0.74291 0.64116 0.88824 0.77579 0.90442 0.18279 0.09642 0.16350 1.17423 0.81428 0.72499 0.71049 0.88217 0.93270 0.89885 0.18224 0.22110 0.18343 0.50761 0.21379 0.51424 0.24909 0.51530 0.25213 0.50983 0.23061 0.51723 0.27305 0.50814 0.25027 0.50957 0.25476 0.50997 0.26242 0.50974 0.19399 0.50736 0.24681 0.50814 0.24825 0.51304 0.23851 0.46687 0.16246 0.51459 0.28209 0.51519 0.27027 0.50849 0.24783 0.50782 0.25516 0.51032 0.27513 0.48725 0.16723 0.48866 0.16066 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 -0.475993 -0.437190 -0.215463 -0.459766 0.224313 -0.586100 -0.534136 0.071267 0.238115 0.112963 -0.072527 0.210964 -0.374175 0.247128 -0.728932 -0.368848 -0.879370 -0.383821 -0.724497 0.278600 0.236668 0.232568 0.259559 0.209718 0.241589 0.235665 0.227602 0.296271 0.245829 0.243605 0.248443 0.370667 0.203313 0.214533 0.243679 0.237014 0.214551 0.345512 0.350681 0.00000 -4.27970884e-01 -1.71040225e+00 -6.83141398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0878 -4.3474 -1.7364 4.8061 -116.6065 -114.9856 -107.7322 -3.9041 11.7694 2.6073 -3.4984 -1.8775 5.3759 -3.9041 11.7694 2.6073 -47.6870 -13.1540 -11.1542 9.8420 -3.0780 -33.5462 -17.1179 13.6821 7.8248 -7.1603 -4224.6992 -1526.4054 -773.5413 3.2398 243.3859 11.2077 6.1658 145.4983 -18.2799 -941.5681 -729.8727 -371.3652 -7.0473 22.0066 -22.8831 0 -883.289895 4.317E-9 1.771E-5 -2.6009691,-1.3958496,3.9968187,-2.9026014,8.7502298,1.9384852 C01 [X(C15H20O4)] -0.4279709 -1.7104022 -0.6831414 @ -0.000025527 0.000025370 0.000006260 -0.000001531 0.000000744 -0.000048313 0.000013644 0.000012948 0.000012318 0.000018521 -0.000006202 -0.000003000 -0.000000743 -0.000044730 -0.000015121 0.000010089 0.000004120 -0.000021634 -0.000011424 0.000044131 0.000010150 0.000012623 0.000022125 0.000003629 -0.000019882 -0.000019743 0.000025787 -0.000003629 0.000042521 -0.000010957 -0.000014240 -0.000004962 -0.000017285 0.000036144 -0.000039226 -0.000011121 0.000005699 -0.000036460 0.000073505 0.000008092 0.000026840 -0.000061126 -0.000002774 -0.000001859 0.000012346 -0.000021424 -0.000008336 0.000040871 -0.000008102 0.000009737 -0.000000067 -0.000024777 0.000017395 0.000012787 -0.000021875 0.000021022 0.000034197 -0.000001637 0.000003584 0.000010099 0.000000746 0.000000450 0.000001646 0.000000827 -0.000004093 -0.000007593 0.000008140 -0.000014228 -0.000001590 0.000008992 0.000002008 -0.000014507 -0.000001864 -0.000007028 -0.000001609 -0.000002231 -0.000003308 0.000001580 0.000000335 -0.000005798 0.000004419 -0.000005570 0.000001738 -0.000002324 0.000001983 -0.000000875 -0.000011040 0.000002907 0.000002631 -0.000013148 0.000003697 0.000000262 -0.000002917 0.000016323 -0.000024017 0.000004146 0.000001354 -0.000003051 -0.000001517 0.000003753 0.000002884 -0.000000281 0.000004836 -0.000009324 -0.000003390 0.000006013 -0.000003268 -0.000007831 0.000006794 -0.000001025 -0.000003237 0.000003552 -0.000007241 0.000004748 -0.000007833 0.000004265 0.000001120 244.15809999999988 AuxInfo=1/0/N:17,19,15,6,7,16,18,9,12,10,11,13,14,8,5,4,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,17.1/rA:39OOO1OCCCCC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s5;s9;s3s8;s10s11;s2s10;s13;s8;s12s14;s9;s4s14;s14;s6;s6;s7;s7;s13;s15;s15;s15;s16;s17;s17;s17;s1;s18;s18;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000101109 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:17,19,15,6,7,16,18,9,12,10,11,13,14,8,5,4,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,17.1/rA:39OOO1OCCCCC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s5;s9;s3s8;s10s11;s2s10;s13;s8;s12s14;s9;s4s14;s14;s6;s6;s7;s7;s13;s15;s15;s15;s16;s17;s17;s17;s1;s18;s18;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13491.inp" -scrdir="/scratch/" chk=000101109-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 000101109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000297 0.000063 0.023197 0.006217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.843271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.4047409189 230 536 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:17,19,15,6,7,16,18,9,12,10,11,13,14,8,5,4,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,17.1/rA:39OOO1OCCCCC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s5;s9;s3s8;s10s11;s2s10;s13;s8;s12s14;s9;s4s14;s14;s6;s6;s7;s7;s13;s15;s15;s15;s16;s17;s17;s17;s1;s18;s18;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.379536 0.000000 2.677414 5.659137 0.000000 7.420978 4.858950 5.334494 0.000000 2.469397 4.646569 3.613663 6.462611 0.000000 2.841335 5.923059 4.265447 7.040378 1.551862 0.000000 2.897723 5.824250 4.848043 7.926483 1.537916 1.527491 0.000000 1.459023 4.922206 2.438195 6.426596 1.552831 2.656928 2.620291 0.000000 3.827839 3.333962 4.201320 5.650072 1.509067 2.615752 2.652915 2.575819 0.000000 4.252328 2.486459 3.730922 4.440182 2.471220 3.616063 3.882146 2.875713 1.372992 0.000000 2.444321 4.581764 1.269393 5.102146 2.546877 3.495753 3.934334 1.548824 2.968840 2.548267 0.000000 3.763631 3.316890 2.442396 3.981848 2.894685 3.976606 4.430361 2.541640 2.507759 1.474979 1.470878 0.000000 5.748429 1.483591 4.857557 3.811215 3.951812 5.010950 5.267680 4.352822 2.622612 1.526845 3.809580 2.416299 0.000000 6.149170 2.485156 4.554109 2.435345 4.843505 5.822685 6.311706 4.868926 3.795390 2.459112 3.837186 2.395991 1.578322 0.000000 2.446809 4.725787 3.337655 7.146174 2.556457 3.908296 3.304969 1.553974 3.176930 3.388979 2.514910 3.188647 4.636109 5.250824 0.000000 4.997803 3.312972 3.091765 2.854798 4.241837 5.235058 5.778825 3.862265 3.640933 2.347354 2.567828 1.371821 2.434500 1.526407 4.352365 0.000000 5.063887 3.619660 5.710721 6.493512 2.608613 3.274297 3.047102 3.932127 1.514416 2.535188 4.482799 3.910440 3.162862 4.620443 4.319780 4.865339 0.000000 6.875518 3.714332 5.213745 1.468654 5.502484 6.131629 6.910098 5.734320 4.481830 3.335062 4.646197 3.329431 2.535367 1.555491 6.420518 2.500768 5.147269 0.000000 7.323360 2.718271 5.582995 2.933738 6.146409 7.260490 7.597719 6.016960 5.064330 3.740151 4.974692 3.615674 2.622197 1.545590 6.092100 2.557572 5.771261 2.538369 0.000000 2.443546 6.696711 3.960252 7.291087 2.255707 1.092274 2.245274 2.780898 3.496913 4.283976 3.504279 4.294514 5.723522 6.314029 4.173028 5.511967 4.334476 6.569000 7.759743 0.000000 3.895841 5.987376 4.966159 6.888734 2.273610 1.094176 2.268761 3.570709 2.775502 3.765095 4.165983 4.342121 4.959536 5.822695 4.804404 5.467659 3.073952 5.899441 7.309679 1.853494 0.000000 3.969380 5.857624 5.816191 8.386784 2.277752 2.267077 1.093614 3.541634 2.866096 4.221039 4.802415 5.057955 5.424649 6.660656 3.986258 6.355282 2.681208 7.237931 7.902054 3.146567 2.584150 0.000000 2.550052 6.564336 4.945571 8.665327 2.244845 2.237664 1.093580 2.729533 3.550309 4.660033 4.206226 4.979754 6.100531 7.053794 3.213200 6.351340 4.059526 7.743363 8.284362 2.507231 3.146834 1.846724 0.000000 6.410391 2.111540 5.678867 3.991873 4.366409 5.184408 5.528781 5.067452 2.930972 2.209796 4.629308 3.290787 1.110305 2.234003 5.483935 3.309650 3.015286 2.544908 3.226272 5.980547 4.898462 5.531042 6.476446 0.000000 2.663016 5.400541 4.252037 8.142848 2.792800 3.968136 2.991651 2.169846 3.588423 4.132677 3.468458 4.170530 5.397073 6.193957 1.103429 5.391789 4.457136 7.329950 7.050997 4.265459 4.905218 3.560802 2.659195 6.139611 0.000000 2.699366 5.315512 3.180516 7.389958 3.514967 4.761959 4.274714 2.192544 4.155963 4.131183 2.733160 3.581622 5.279636 5.631380 1.103681 4.553896 5.377053 6.854964 6.320531 4.835546 5.704714 5.028528 4.027180 6.226908 1.790817 0.000000 3.421741 3.747972 3.812745 6.740980 2.814067 4.335511 3.720620 2.218619 2.871368 2.889406 2.808029 2.943500 3.895079 4.622282 1.103695 3.969290 3.891940 5.917326 5.324517 4.803826 5.063479 4.182871 3.876217 4.778781 1.796778 1.796292 0.000000 5.359375 4.251621 3.022562 2.803556 5.045082 5.961129 6.574068 4.419049 4.639423 3.400972 2.949036 2.196146 3.485459 2.308493 4.899448 1.091944 5.925644 3.009773 2.918321 6.071652 6.254896 7.246280 7.043722 4.327239 5.985120 4.873621 4.639033 0.000000 5.259426 3.930283 6.226239 7.414679 2.960967 3.748364 3.042232 4.174072 2.176727 3.236679 4.980980 4.548584 3.855934 5.365627 4.219654 5.562938 1.107525 6.076631 6.362790 4.803037 3.733656 2.447058 3.904385 3.830887 4.129690 5.300841 3.754579 6.610423 0.000000 5.274413 4.638754 6.134730 6.946684 2.859702 2.958514 2.933589 4.367168 2.178658 3.301257 4.988255 4.565741 3.993040 5.348297 4.995438 5.551434 1.107291 5.620095 6.611288 4.035042 2.465393 2.435596 4.007952 3.669260 5.033636 6.065773 4.753740 6.577450 1.772401 0.000000 5.972305 3.107440 6.245202 6.109238 3.543330 4.226596 4.141819 4.737621 2.182753 2.676381 5.020370 4.146410 2.721278 4.241479 5.057580 4.829485 1.103385 4.679972 5.265655 5.257764 3.890400 3.764313 5.153036 2.289000 5.313656 6.056711 4.451971 5.918667 1.788596 1.782653 0.000000 1.001291 6.689996 2.043443 7.154922 3.189705 3.511648 3.829139 1.983310 4.402315 4.561581 2.303841 3.758693 5.987568 6.130619 2.956633 4.823015 5.758049 6.804918 7.262403 2.945856 4.483697 4.908739 3.537246 6.708580 3.394943 2.898497 3.890768 4.985611 6.057033 5.995167 6.581697 0.000000 7.789899 3.792076 6.275215 2.135979 6.190101 6.809578 7.516873 6.584130 4.998282 3.946190 5.618375 4.236965 2.825747 2.184934 7.183074 3.464564 5.372440 1.112106 2.735343 7.354934 6.461666 7.703720 8.419413 2.486654 8.036988 7.686256 6.572269 4.015156 6.279310 5.832827 4.698563 7.797179 0.000000 6.347009 4.092314 4.924622 2.134737 4.902852 5.305183 6.232705 5.305460 3.990931 3.071122 4.330437 3.171209 2.683536 2.195179 6.209073 2.743559 4.646656 1.111493 3.502872 5.722575 4.974651 6.571124 7.101107 2.528413 7.048361 6.737866 5.837655 3.350450 5.668377 4.938902 4.303777 6.319586 1.812217 0.000000 7.147941 2.513918 5.529010 3.906097 6.106783 7.380756 7.521814 5.823177 5.099683 3.830378 4.896127 3.662680 2.893899 2.192727 5.627496 2.793988 5.848060 3.504733 1.100790 7.885696 7.564755 7.831129 8.113672 3.704023 6.568087 5.766522 4.789767 3.131230 6.270683 6.795865 5.432069 7.115016 3.765349 4.356311 0.000000 7.791713 3.810502 5.746889 2.535039 6.855567 7.892307 8.355117 6.589416 5.894739 4.531910 5.366237 4.120182 3.561983 2.175609 6.749108 2.841777 6.711433 2.734156 1.103208 8.277429 7.952084 8.747853 9.003590 4.120579 7.768715 6.850289 6.081692 2.797068 7.358741 7.493329 6.244005 7.595449 3.016209 3.774662 1.803223 0.000000 8.146027 2.762838 6.571231 3.394955 6.717274 7.795933 8.094043 6.786423 5.472627 4.251558 5.866160 4.442225 2.866689 2.194056 6.835447 3.510802 5.910391 2.817915 1.104510 8.396441 7.728314 8.265237 8.859020 3.148200 7.720303 7.164766 5.983830 3.971024 6.484544 6.735318 5.221799 8.167386 2.555879 3.806828 1.777757 1.795144 0.000000 6.123121 0.991479 5.831782 5.705303 4.266721 5.580503 5.260969 4.676275 2.979941 2.535934 4.658317 3.588077 2.020520 3.312486 4.344227 3.922865 3.047987 4.492020 3.694013 6.430766 5.684007 5.179665 5.983365 2.502819 4.850193 5.055558 3.335748 4.908702 3.132809 4.128684 2.647137 6.568614 4.587774 4.690380 3.395573 4.776638 3.739146 0.000000 8.009243 5.669727 5.963946 0.988753 7.032255 7.431048 8.439922 7.095392 6.247929 5.139785 5.793229 4.750079 4.541884 3.310760 7.937700 3.736517 7.007648 2.029090 3.838112 7.643394 7.170204 8.884648 9.211866 4.535644 8.908217 8.214782 7.582285 3.666440 7.991413 7.336133 6.601061 7.726957 2.437083 2.397340 4.852509 3.411438 4.146163 6.490360 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:17,19,15,6,7,16,18,9,12,10,11,13,14,8,5,4,3,2,1/E:(4,5)/CRV:6.3,8.3,9.3,10.3,11.3,17.1/rA:39OOO1OCCCCC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s5;s9;s3s8;s10s11;s2s10;s13;s8;s12s14;s9;s4s14;s14;s6;s6;s7;s7;s13;s15;s15;s15;s16;s17;s17;s17;s1;s18;s18;s19;s19;s19;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6215880 0.2756731 0.2384766 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= 11935 NPrTT= 60490 LenC2= 10958 LenP2D= 35871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.31D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.887639092869 -883.026315456491 -0.138676363622 -883.178810838666 -0.152495382174 -879.995894549626 3.182916289039 -882.874689628457 -2.878795078831 -883.265418579481 -0.390728951024 -883.286930451489 -0.021511872008 -883.289021016094 -0.002090564605 -883.289803976844 -0.000782960749 -883.289827198249 -0.000023221405 -883.289831269545 -0.000004071297 -883.289928741424 -0.000097471879 -883.289929389375 -0.000000647950 -883.289929205100 0.000000184274 -883.289929423045 -0.000000217944 -883.289929440618 -0.000000017573 -883.289929441198 -0.000000000579 -883.289929441375 -0.000000000177 -883.289929441380 -0.000000000005 -883.289929441391 -0.000000000010 -883.289929441 20 8.790337611709e+02 -5.155064655844e+03 1.846336224313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037387. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 5.65D+02 1.56D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.04D+02 2.61D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.50D-01 4.55D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.96D-04 9.87D-04. 72 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.99D-08 1.28D-05. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.67D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.99D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.384 -14.535 168.246 8.170 -1.436 135.885 430.471 -49.993 319.283 31.717 -0.811 228.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3528.400S 2017-07-24T22:53:51.000+02:00 -18.76955 -18.76842 -18.76514 -18.75295 -9.99388 -9.96970 -9.96430 -9.95668 -9.93157 -9.93028 -9.92968 -9.92161 -9.92108 -9.91566 -9.91028 -9.90260 -9.90243 -9.88926 -9.87635 -0.96766 -0.93599 -0.93173 -0.92182 -0.81026 -0.78855 -0.73359 -0.70883 -0.68642 -0.64735 -0.62580 -0.61726 -0.59216 -0.57404 -0.54157 -0.52738 -0.51016 -0.49992 -0.46983 -0.46887 -0.45946 -0.44784 -0.43317 -0.41799 -0.41279 -0.40617 -0.39804 -0.38480 -0.37794 -0.37339 -0.37035 -0.36368 -0.35859 -0.35150 -0.33854 -0.33388 -0.32668 -0.32175 -0.31446 -0.31199 -0.30701 -0.29536 -0.28845 -0.28156 -0.27698 -0.26571 -0.25859 -0.22843 -0.22747 -0.22251 -0.21401 -0.19385 -0.10464 -0.05390 0.02243 0.02923 0.04972 0.06282 0.07679 0.07927 0.08365 0.09274 0.09616 0.10633 0.11007 0.12059 0.12350 0.12927 0.13137 0.13628 0.13747 0.14065 0.14525 0.15059 0.15679 0.15937 0.16622 0.17305 0.17720 0.18318 0.18699 0.19204 0.19516 0.20434 0.20950 0.21892 0.21917 0.23079 0.23485 0.24444 0.24944 0.25710 0.25897 0.26755 0.28320 0.29124 0.30370 0.30666 0.30873 0.31375 0.32357 0.32692 0.33916 0.34106 0.34953 0.35910 0.37066 0.37419 0.38445 0.38889 0.39924 0.40491 0.40721 0.41559 0.42275 0.43052 0.43399 0.44026 0.46303 0.46717 0.47656 0.48450 0.49246 0.50458 0.50624 0.51328 0.52664 0.53047 0.54246 0.56044 0.58702 0.59418 0.60660 0.62287 0.63259 0.64998 0.65330 0.67010 0.68212 0.71266 0.74261 0.74569 0.77328 0.78726 0.79578 0.81540 0.82961 0.83519 0.85517 0.86876 0.87559 0.87916 0.90373 0.91364 0.93897 0.94497 0.96354 0.97455 0.98808 0.99059 1.01050 1.01646 1.03049 1.03511 1.05480 1.07230 1.07922 1.10672 1.11285 1.12156 1.12970 1.14981 1.15807 1.16408 1.16620 1.16954 1.19106 1.20485 1.23733 1.24985 1.27447 1.29139 1.31647 1.33843 1.35830 1.38367 1.38901 1.47797 1.67117 1.67500 1.77039 1.82813 22.33441 22.49327 22.54750 22.57635 22.58612 22.60893 22.62126 22.63554 22.64911 22.65709 22.66092 22.68454 22.69035 22.77485 22.82649 41.47972 41.52522 41.54486 41.58471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O 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 -0.475986 -0.437141 -0.215436 -0.459761 0.224616 -0.585995 -0.534252 0.070930 0.238229 0.112725 -0.072684 0.211178 -0.374176 0.247256 -0.728878 -0.368899 -0.879419 -0.383843 -0.724681 0.278564 0.236627 0.232590 0.259571 0.209712 0.241605 0.235667 0.227630 0.296318 0.245810 0.243600 0.248443 0.370677 0.203294 0.214535 0.243736 0.237061 0.214581 0.345512 0.350682 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 O O O O C C C C C C C C C C C C C C C -0.105309 -0.091629 -0.215436 -0.109079 0.224616 -0.070804 -0.042091 0.070930 0.238229 0.112725 -0.072684 0.211178 -0.164464 0.247256 -0.023975 -0.072581 -0.141566 0.033986 -0.029303 0.00000 4.13221385e-01 1.66214007e+00 -8.01429034e-01 2.31384068e+02 -1.45346685e+01 1.68246495e+02 8.17028636e+00 -1.43596750e+00 1.35884634e+02 -12.6953 -0.0006 -0.0005 0.0002 6.2959 9.5437 33.2929 67.2401 78.8464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1573 67.1812 78.8432 85.7516 113.4792 125.0813 149.5789 168.9165 191.2012 193.9691 206.8069 214.1591 217.4354 221.9053 245.1800 258.9728 267.0230 285.8034 294.4428 315.5559 333.5890 338.6997 358.4276 374.2608 400.0645 421.2245 450.7346 467.3013 492.1830 508.7059 533.8246 568.4687 620.8184 643.3098 654.5347 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