Gaussian 09 GINC-KIMIK2029 CBGUSER 000191821 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 472.02098619999987 0 1 AuxInfo=1/0/N:28,27,25,22,29,23,21,24,26,4,20,19,12,6,8,16,17,18,10,11,14,15,7,5,13,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43P4P4P4FOOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s6;s5s21;s4s21;s5s19s23;s7s22;s8s19s20;s19;s27;s12s20s28;s21;s22;s23;s24;s25;s25;s6;s27;s20;s28;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16808.inp" -scrdir="/scratch/" chk=000191821.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191821 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 31 31 31 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 6 6 7 8 10 12 14 16 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 27 27 28 28 7 9 10 11 9 13 14 15 13 16 17 18 23 22 24 21 36 25 26 40 29 41 42 43 24 26 27 26 29 38 22 23 30 25 31 24 32 33 34 35 28 37 29 39 1.6135 1.6438 1.6236 1.4832 1.6565 1.6287 1.6673 1.4428 1.6981 1.6266 1.6244 1.4699 1.3624 1.4487 1.4313 1.4228 0.9848 1.458 1.2186 0.9998 1.2096 1.0518 1.0069 1.0093 1.4891 1.4484 1.4091 1.4061 1.4462 1.0312 1.5516 1.5509 1.1092 1.5315 1.1211 1.5526 1.1117 1.1275 1.1216 1.1081 1.3517 1.0947 1.4582 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 10 9 9 9 13 13 14 13 13 13 16 16 17 22 21 1 1 1 2 2 3 3 24 24 26 26 26 29 6 6 6 22 22 23 5 5 5 21 21 25 4 4 4 21 21 24 5 5 5 19 19 23 7 7 7 22 22 34 8 8 19 19 19 28 27 27 29 12 12 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 6 7 9 10 13 14 16 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 24 36 25 2 40 3 41 42 43 26 27 27 29 38 38 22 23 30 23 30 30 21 25 31 25 31 31 21 24 32 24 32 32 19 23 33 23 33 33 22 34 35 34 35 35 19 20 20 28 37 37 29 39 39 20 28 28 107.241 96.9239 122.8506 104.3861 106.5181 117.2518 104.0512 101.8812 113.0903 88.4948 122.1379 122.9293 104.0027 95.1158 117.6543 100.2271 120.5119 115.17 112.6348 110.4793 117.1003 133.0881 117.6456 115.608 120.3078 117.4755 118.6777 117.2782 122.0164 119.9373 124.7913 116.6479 118.0671 110.6115 104.6184 109.7021 105.6276 113.3041 112.5836 107.3748 107.9317 103.7876 115.1014 110.9795 110.927 107.9141 108.7204 106.7647 105.6456 113.4212 114.1723 109.2164 107.3368 104.2777 111.6763 108.7679 115.1808 105.917 114.2252 102.2491 111.6578 113.8538 108.6841 120.6616 123.3774 115.8541 121.4813 116.2954 122.213 122.5557 122.1027 115.3099 117.1495 128.7884 114.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 7 10 11 7 9 11 13 14 15 9 14 15 9 13 15 16 17 18 13 17 18 13 16 18 24 24 24 22 22 22 36 36 36 1 1 1 26 26 26 27 27 27 24 24 27 27 24 24 26 26 29 29 38 38 26 26 38 38 6 6 6 23 23 23 30 30 30 6 6 6 22 22 22 30 30 30 5 5 5 21 21 21 31 31 31 4 4 4 21 21 21 32 32 32 19 19 37 37 27 27 39 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 28 7 7 7 9 9 9 10 10 10 9 9 9 13 13 13 14 14 14 13 13 13 16 16 16 17 17 17 22 22 22 24 24 24 21 21 21 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 29 25 25 25 2 2 2 40 40 40 1 1 1 3 3 3 41 41 41 2 2 2 42 42 42 43 43 43 21 25 31 19 23 33 22 23 30 22 34 35 5 23 33 5 23 33 8 20 8 20 28 37 28 37 8 19 8 19 12 28 12 28 5 25 31 5 25 31 5 25 31 4 24 32 4 24 32 4 24 32 7 34 35 7 34 35 7 34 35 5 19 33 5 19 33 5 19 33 29 39 29 39 12 20 12 20 60.7593 168.2014 -62.9341 -135.3076 122.5753 -2.115 163.8857 -86.2751 31.2596 112.1449 20.7132 -113.201 -90.3962 11.476 140.2087 -27.691 -131.7347 100.1693 -74.4421 -176.3328 61.7301 88.6807 -173.3655 -45.9233 17.065 -88.1837 140.9102 -6.243 118.3994 -123.8281 -109.8181 11.4191 134.06 -73.828 172.8728 51.8783 -110.7972 12.5115 129.715 -104.9118 136.5252 8.3094 65.0344 -53.5286 178.2555 0.3768 -175.9882 -169.7882 13.8469 179.3611 0.5045 -10.9533 170.1901 173.9953 -9.7492 2.2396 178.4951 -178.1019 2.2364 -6.4533 173.885 -114.2208 125.5918 -1.4262 -1.5649 -121.7522 111.2297 122.1243 1.937 -125.0811 8.5711 124.7271 -109.4884 -108.2195 7.9365 133.721 127.6377 -116.2063 9.5782 121.4708 -3.4424 -126.9785 -118.6484 116.4383 -7.0977 8.3963 -116.5169 119.947 103.872 -136.4505 -11.7389 -11.7338 107.9437 -127.3447 -137.0549 -17.3774 107.3343 2.8759 -179.2689 -178.3356 -0.4804 -178.0324 1.5813 3.9773 -176.409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 23005 NPrTT= 116088 LenC2= 18996 LenP2D= 56261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.93D-03 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00258 0.00322 0.00610 0.00772 0.00923 0.01187 0.01266 0.01289 0.01371 0.01656 0.01767 0.01925 0.02058 0.02272 0.02413 0.02575 0.02806 0.02953 0.03340 0.03383 0.03922 0.04178 0.04206 0.04581 0.04887 0.05092 0.05349 0.05465 0.05644 0.05932 0.06489 0.07481 0.08009 0.08298 0.08380 0.09343 0.10092 0.11220 0.11384 0.11715 0.12081 0.12925 0.12984 0.13694 0.14407 0.14612 0.14968 0.15207 0.15622 0.15869 0.15910 0.15990 0.16010 0.16042 0.16516 0.16654 0.17415 0.17733 0.18251 0.18374 0.19503 0.20126 0.20903 0.22054 0.22245 0.22727 0.23471 0.23843 0.24462 0.24924 0.25170 0.25473 0.25769 0.27184 0.27574 0.28034 0.29241 0.30891 0.31093 0.31318 0.31742 0.31904 0.32441 0.32655 0.32847 0.33452 0.34322 0.34567 0.34670 0.35471 0.36279 0.36726 0.37158 0.37934 0.38326 0.40016 0.40943 0.41412 0.41837 0.42480 0.42650 0.43318 0.44157 0.44617 0.46151 0.46430 0.46716 0.47717 0.48949 0.50441 0.51622 0.53061 0.55073 0.59199 0.66964 0.84119 0.93957 0.97093 0.98555 1.00387 3.82341 14.93696 RFO step: Lambda=-2.98139642D-07. 1 2 3 0.00132277 0.00000134 0.00000000 0.00000081 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.22015 3.25848 3.19804 3.02746 3.36567 3.21941 3.24840 2.96451 3.41965 3.21117 3.11601 2.99819 2.74273 2.80529 2.80128 2.72432 1.87480 2.84513 2.39597 1.87362 2.37586 1.94333 1.88985 1.94216 2.77674 2.67650 2.64645 2.61735 2.72281 1.94000 2.92720 2.92805 2.10929 2.88978 2.09242 2.94437 2.08189 2.08835 2.09223 2.08164 2.58760 2.06323 2.76673 2.06019 1.82199 1.67212 2.11656 1.87248 1.90747 2.04476 1.75481 1.81498 1.95227 1.76363 2.05787 2.07742 1.79062 1.77632 1.92610 1.75019 2.03284 2.14140 1.85469 1.90829 2.06647 2.25307 2.01783 2.16469 2.00680 1.93890 2.14602 2.01294 2.15294 2.10700 2.22760 2.02320 2.03159 2.03580 1.93771 1.94636 1.77726 1.87733 1.87665 1.78170 1.85717 1.92384 2.04262 1.92066 1.92941 1.92154 1.85461 1.84819 1.81052 1.99726 2.02708 1.86856 1.86175 1.90042 2.05788 1.87913 1.89185 1.88540 1.96181 1.80859 1.92015 1.96778 1.91830 2.13607 2.13695 2.01014 2.13955 2.02636 2.11726 2.10630 2.11765 2.05922 2.09589 2.21830 1.96885 0.98618 2.89798 -1.17281 -2.17111 2.35092 0.11729 2.89119 -1.52352 0.62780 1.84108 0.02043 -2.24321 -1.83320 0.02859 2.32402 -0.16730 -1.98127 2.01860 -0.97275 -2.77906 1.20467 1.16874 2.99536 -0.93663 -1.34910 3.09593 0.81132 0.70241 2.85268 -1.33792 -2.58287 -0.36486 1.67338 -0.74821 -2.77295 1.41783 -1.60209 0.51964 2.58988 -1.36072 2.82564 0.68030 1.62774 -0.46908 -2.61443 -0.02825 3.12081 -3.02108 0.12798 -3.09253 0.05385 -0.11201 3.03437 3.08138 -0.06768 -0.01562 3.11850 -3.13798 -0.01346 -0.04116 3.08336 -2.86977 1.39419 -0.82715 -0.75781 -2.77703 1.28481 1.21251 -0.80672 -3.02805 0.73067 2.70904 -1.34822 -1.44824 0.53013 2.75605 2.86412 -1.44070 0.78523 2.95235 0.80504 -1.34303 -1.35369 2.78218 0.63411 0.86338 -1.28393 2.85119 1.90688 -2.27595 -0.13705 -0.11924 1.98113 -2.16316 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0.00133 0.00122 0.00127 -0.00002 0.00015 -0.00009 0.00052 0.00056 0.00058 -0.00194 -0.00191 -0.00180 -0.00127 -0.00139 -0.00136 0.00202 0.00185 0.00199 0.00159 0.00155 0.00151 -0.00066 -0.00072 -0.00065 0.00065 0.00071 0.00070 0.00079 0.00085 0.00085 0.00000 0.00017 -0.00014 0.00003 -0.00009 -0.00018 0.00006 -0.00003 0.00008 -0.00009 0.00010 -0.00007 0.00012 0.00007 0.00010 0.00005 0.00016 0.00010 0.00021 0.00023 0.00018 0.00029 0.00033 0.00027 0.00039 0.00105 0.00097 0.00088 0.00101 0.00093 0.00084 0.00095 0.00088 0.00078 -0.00084 -0.00085 -0.00088 -0.00078 -0.00079 -0.00081 -0.00088 -0.00089 -0.00092 -0.00182 -0.00181 -0.00188 -0.00171 -0.00170 -0.00177 -0.00181 -0.00180 -0.00187 -0.00008 -0.00007 0.00001 0.00002 -0.00004 0.00002 -0.00005 0.00001 0.00006 -0.00019 0.00004 0.00011 0.00059 0.00007 -0.00002 -0.00001 0.00027 -0.00014 -0.00007 0.00006 -0.00027 0.00018 -0.00025 0.00026 0.00002 0.00002 -0.00005 0.00002 0.00001 0.00034 -0.00002 -0.00011 0.00025 -0.00002 -0.00005 0.00005 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-0.00105 -0.00099 -0.00096 -0.00092 0.00172 0.00142 0.00170 0.00076 0.00089 0.00081 -0.00021 -0.00027 -0.00025 0.00034 0.00035 0.00052 0.00056 0.00057 0.00074 0.00023 0.00033 0.00002 0.00011 -0.00020 -0.00025 0.00002 -0.00003 -0.00013 -0.00022 -0.00002 -0.00011 0.00017 0.00018 0.00006 0.00007 0.00036 0.00027 0.00028 0.00022 0.00013 0.00015 0.00053 0.00044 0.00045 0.00045 0.00047 0.00022 0.00065 0.00067 0.00042 0.00030 0.00032 0.00007 -0.00118 -0.00112 -0.00110 -0.00107 -0.00100 -0.00098 -0.00114 -0.00108 -0.00106 -0.00132 -0.00129 -0.00159 -0.00126 -0.00123 -0.00153 -0.00122 -0.00119 -0.00150 -0.00006 -0.00004 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00005 3.22022 3.25829 3.19808 3.02757 3.36626 3.21949 3.24838 2.96449 3.41992 3.21103 3.11593 2.99825 2.74246 2.80547 2.80103 2.72458 1.87482 2.84515 2.39592 1.87364 2.37587 1.94367 1.88983 1.94205 2.77700 2.67648 2.64641 2.61740 2.72276 1.94000 2.92711 2.92806 2.10922 2.88976 2.09240 2.94437 2.08190 2.08833 2.09224 2.08163 2.58761 2.06323 2.76673 2.06019 1.82195 1.67220 2.11663 1.87290 1.90736 2.04444 1.75476 1.81507 1.95199 1.76402 2.05765 2.07752 1.79092 1.77615 1.92581 1.75001 2.03243 2.14214 1.85498 1.90818 2.06623 2.25278 2.01764 2.16445 2.00688 1.93898 2.14634 2.01288 2.15301 2.10702 2.22757 2.02320 2.03162 2.03565 1.93766 1.94616 1.77726 1.87758 1.87685 1.78179 1.85720 1.92377 2.04259 1.92059 1.92947 1.92148 1.85468 1.84833 1.81046 1.99738 2.02686 1.86871 1.86184 1.90056 2.05751 1.87901 1.89199 1.88537 1.96177 1.80867 1.92013 1.96779 1.91829 2.13613 2.13689 2.01014 2.13953 2.02642 2.11722 2.10631 2.11765 2.05921 2.09591 2.21826 1.96887 0.98728 2.89953 -1.17156 -2.17152 2.35030 0.11686 2.88956 -1.52509 0.62620 1.84043 0.01936 -2.24430 -1.83293 0.02904 2.32480 -0.16471 -1.97876 2.02098 -0.97286 -2.77901 1.20411 1.16850 2.99497 -0.93650 -1.35010 3.09471 0.81027 0.70142 2.85172 -1.33884 -2.58115 -0.36344 1.67508 -0.74745 -2.77206 1.41864 -1.60230 0.51938 2.58963 -1.36038 2.82600 0.68082 1.62830 -0.46852 -2.61369 -0.02802 3.12114 -3.02106 0.12809 -3.09273 0.05360 -0.11199 3.03434 3.08126 -0.06790 -0.01564 3.11839 -3.13781 -0.01328 -0.04111 3.08343 -2.86942 1.39446 -0.82687 -0.75759 -2.77690 1.28496 1.21304 -0.80627 -3.02760 0.73112 2.70951 -1.34800 -1.44759 0.53080 2.75647 2.86442 -1.44038 0.78530 2.95117 0.80392 -1.34412 -1.35476 2.78118 0.63313 0.86223 -1.28501 2.85013 1.90556 -2.27724 -0.13864 -0.12049 1.97990 -2.16469 -2.32769 -0.22729 1.91130 0.02250 -3.12578 -3.12407 0.01083 -3.12232 0.03778 0.02574 -3.09734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000030 0.008511 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.517752e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 2 2 2 3 3 3 3 4 5 5 6 6 7 8 10 12 14 16 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 27 27 28 28 7 9 10 11 9 13 14 15 13 16 17 18 23 22 24 21 36 25 26 40 29 41 42 43 24 26 27 26 29 38 22 23 30 25 31 24 32 33 34 35 28 37 29 39 1.704 1.7243 1.6923 1.6021 1.781 1.7036 1.719 1.5687 1.8096 1.6993 1.6489 1.5866 1.4514 1.4845 1.4824 1.4416 0.9921 1.5056 1.2679 0.9915 1.2573 1.0284 1.0001 1.0277 1.4694 1.4163 1.4004 1.385 1.4408 1.0266 1.549 1.5495 1.1162 1.5292 1.1073 1.5581 1.1017 1.1051 1.1072 1.1016 1.3693 1.0918 1.4641 1.0902 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 10 9 9 9 13 13 14 13 13 13 16 16 17 22 21 1 1 1 2 2 3 3 24 24 26 26 26 29 6 6 6 22 22 23 5 5 5 21 21 25 4 4 4 21 21 24 5 5 5 19 19 23 7 7 7 22 22 34 8 8 19 19 19 28 27 27 29 12 12 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 6 7 9 10 13 14 16 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 24 36 25 2 40 3 41 42 43 26 27 27 29 38 38 22 23 30 23 30 30 21 25 31 25 31 31 21 24 32 24 32 32 19 23 33 23 33 33 22 34 35 34 35 35 19 20 20 28 37 37 29 39 39 20 28 28 104.3925 95.8052 121.2698 107.2854 109.2899 117.1561 100.543 103.9904 111.8569 101.0485 117.9071 119.0275 102.5949 101.7757 110.3574 100.2785 116.4729 122.6934 106.266 109.3371 118.3999 129.0916 115.6132 124.0277 114.9813 111.091 122.9581 115.333 123.3542 120.7221 127.6324 115.9208 116.4015 116.6427 111.0225 111.5183 101.8296 107.5632 107.5242 102.0839 106.408 110.2282 117.0335 110.0459 110.5469 110.096 106.2614 105.8932 103.7354 114.4343 116.1431 107.0604 106.6705 108.8863 117.9076 107.666 108.3951 108.0256 112.4033 103.6244 110.0163 112.7455 109.9106 122.388 122.4381 115.1724 122.5874 116.102 121.31 120.6821 121.3322 117.9846 120.0856 127.099 112.807 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 7 10 11 7 9 11 13 14 15 9 14 15 9 13 15 16 17 18 13 17 18 13 16 18 24 24 24 22 22 22 36 36 36 1 1 1 26 26 26 27 27 27 24 24 27 27 24 24 26 26 29 29 38 38 26 26 38 38 6 6 6 23 23 23 30 30 30 6 6 6 22 22 22 30 30 30 5 5 5 21 21 21 31 31 31 4 4 4 21 21 21 32 32 32 19 19 37 37 27 27 39 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 7 7 7 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 27 27 27 27 28 28 28 7 7 7 9 9 9 10 10 10 9 9 9 13 13 13 14 14 14 13 13 13 16 16 16 17 17 17 22 22 22 24 24 24 21 21 21 25 25 25 24 24 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 28 28 28 28 29 29 29 25 25 25 2 2 2 40 40 40 1 1 1 3 3 3 41 41 41 2 2 2 42 42 42 43 43 43 21 25 31 19 23 33 22 23 30 22 34 35 5 23 33 5 23 33 8 20 8 20 28 37 28 37 8 19 8 19 12 28 12 28 5 25 31 5 25 31 5 25 31 4 24 32 4 24 32 4 24 32 7 34 35 7 34 35 7 34 35 5 19 33 5 19 33 5 19 33 29 39 29 39 12 20 12 56.504 166.0419 -67.1969 -124.3953 134.6975 6.7201 165.6533 -87.2911 35.9705 105.4861 1.1707 -128.5267 -105.0344 1.6379 133.1567 -9.5859 -113.5183 115.6575 -55.7345 -159.2284 69.0228 66.9637 171.6213 -53.6652 -77.2977 177.3839 46.4853 40.245 163.4465 -76.6573 -147.9877 -20.9049 95.8774 -42.8693 -158.8786 81.2354 -91.793 29.7734 148.3894 -77.9634 161.8975 38.9784 93.2626 -26.8765 -149.7955 -1.6187 178.8093 -173.0953 7.3327 -177.1888 3.0854 -6.4176 173.8567 176.5503 -3.8779 -0.895 178.6768 -179.7931 -0.7713 -2.3584 176.6634 -164.426 79.881 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.02098619999987 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2.180148 4.885816 5.023673 6.326877 6.941270 3.089638 0.000000 6.672121 7.026874 6.583343 2.048416 3.318991 2.929715 5.455328 4.758933 6.162996 7.235542 7.945350 6.252200 6.057320 8.130249 7.847023 8.238480 6.367471 6.412314 2.760607 4.982937 2.242043 3.393786 1.101690 2.270251 4.689277 4.104995 2.744241 3.997917 5.068838 2.471926 3.825573 0.000000 5.975399 5.106515 4.167577 2.344639 2.116417 4.271353 5.316774 2.399505 4.966538 7.030167 6.917377 5.994617 3.728478 6.206819 5.904315 5.699732 3.641925 4.556783 2.089479 3.884562 3.209669 2.918622 2.176153 1.105105 4.292566 2.542362 3.351937 4.487973 4.786037 3.826120 2.901509 2.914826 0.000000 2.850924 3.878370 3.233816 5.160486 2.544383 4.379493 2.182467 5.116857 3.191988 4.353856 3.197171 8.100992 3.422940 3.832142 5.401992 4.580261 4.383097 2.052672 4.826368 6.347674 3.535090 2.173317 4.488914 3.991833 1.107159 5.283587 5.491921 6.523772 7.003255 3.679869 2.611909 5.413078 4.452366 0.000000 3.572051 5.382560 4.892511 5.041372 2.836294 3.550502 2.064343 5.786386 4.254507 4.569611 4.276208 7.872549 4.954051 5.519742 6.800588 6.346389 5.765302 3.694212 4.721123 6.479125 2.783609 2.203288 4.070991 4.030071 1.101554 5.554694 4.939538 5.971706 6.778290 2.471506 3.101364 4.746939 4.834579 1.808286 0.000000 3.775486 5.588229 6.456209 3.559565 4.003611 0.992102 2.572643 6.896960 3.979958 3.719678 5.281625 9.319913 5.559479 6.481497 6.457125 7.901319 7.171523 5.893626 5.508312 7.815300 2.002450 2.639798 3.302192 4.336317 3.016393 6.683809 5.741889 7.046547 8.103230 2.531583 2.796601 3.862531 4.892849 4.069496 3.228996 0.000000 7.411120 7.928597 6.695012 3.975378 3.383309 4.303482 6.000297 4.463917 7.180292 8.227103 8.417605 4.572716 6.745713 8.685156 9.014461 8.376183 6.366923 6.235073 2.121023 3.815577 3.190517 4.003356 2.633060 2.700657 4.876028 3.405938 1.091812 2.149617 3.465091 2.665960 4.829328 2.145262 3.664506 5.424424 4.567849 5.021460 0.000000 9.411090 8.455701 5.909760 6.589828 4.941819 8.091191 8.597033 2.518209 8.730171 10.787284 9.840332 2.533525 6.775474 8.900328 9.444691 7.044641 4.624556 6.116964 3.285931 1.026605 6.717717 6.407582 5.833134 4.487158 7.148555 2.053133 3.751999 3.349685 2.108418 6.616435 6.870194 5.936747 4.515291 6.901438 7.221041 8.680877 4.841080 0.000000 9.584613 9.923392 8.084871 6.267404 5.282154 6.790566 8.175571 5.220798 9.392644 10.541693 10.383082 2.734429 8.546423 10.496122 11.064828 9.649310 7.448354 7.615201 3.419855 3.415821 5.649036 6.237508 5.032906 4.673537 6.897880 3.955030 2.148497 1.090203 2.197737 5.001412 7.098219 4.475783 5.449027 7.222144 6.444005 7.466304 2.503604 4.266192 0.000000 2.301670 4.569735 6.891614 7.099078 6.754880 5.528994 3.445189 9.394234 3.210158 0.991475 2.983814 12.844843 5.835326 4.782867 5.046391 7.491384 8.288639 6.445396 8.993942 10.981969 6.093719 5.430812 7.273265 7.670770 4.843374 9.715498 9.638704 10.910352 11.644282 6.668784 4.949889 8.162376 7.823328 5.118875 5.484234 4.665318 9.196011 11.596851 11.507189 0.000000 2.683160 2.346389 3.627953 7.198643 5.446460 6.711022 3.981326 7.178141 2.712016 4.054787 1.709764 11.059347 3.325338 1.028367 3.514535 3.651565 5.243051 3.418676 7.720525 9.022331 6.353863 4.916923 7.154369 6.665325 4.225386 7.852975 8.693916 9.751049 9.992021 6.870934 4.478518 8.228374 6.604564 3.541641 5.102459 6.184272 8.719205 9.327576 10.571375 4.134010 0.000000 5.167724 3.150350 2.260696 7.693751 5.580915 8.101560 5.989769 5.961355 4.525209 6.709382 4.470428 10.049931 2.953102 2.162568 4.078273 1.000067 3.469409 2.995051 7.333736 7.939109 7.332313 5.798491 7.629930 6.613642 5.520994 6.934242 8.509890 9.332484 9.142327 7.827251 5.416455 8.675052 6.290027 4.557943 6.364717 7.881094 8.891111 7.934633 10.293094 6.904903 2.900106 0.000000 6.430994 4.833491 2.370460 5.127031 3.093243 6.529931 6.169540 1.555624 5.478816 7.916913 6.723665 5.994362 3.138918 5.304578 5.802623 3.567398 1.027745 3.214837 3.480157 3.712706 5.314765 4.285687 4.810249 3.328266 4.952925 2.683962 4.785794 5.437652 5.050772 5.693212 4.283870 5.574022 2.883512 4.428569 5.545216 6.856397 5.488107 3.751905 6.504592 8.566982 5.890088 4.425066 0.000000 0.2118342 0.0925496 0.0752373 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= 326 326 326 326 326 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 23005 NPrTT= 116088 LenC2= 18199 LenP2D= 53210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.01D-03 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 323 323 323 323 323 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2634.17485267694 -2633.08122275995 1.093629916993 -2634.55941213141 -1.478189371464 -2635.19169917154 -0.632287040128 -2635.32535759932 -0.133658427783 -2635.40317469101 -0.077817091684 -2635.40890833142 -0.005733640410 -2635.41109231261 -0.002183981190 -2635.41129330372 -0.000200991114 -2635.41130775498 -0.000014451261 -2635.41155308450 -0.000245329518 -2635.41155460845 -0.000001523948 -2635.41155167394 0.000002934504 -2635.41155787230 -0.000006198362 -2635.41155817625 -0.000000303942 -2635.41155819458 -0.000000018331 -2635.41155819590 -0.000000001321 -2635.41155819614 -0.000000000244 -2635.41155819618 -0.000000000036 -2635.41155820 19 2.628670962943e+03 -1.449565072417e+04 5.095137594658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373632 IEndB= 373632 NGot= 939524096 MDV= 939284411 LenX= 939284411 LenY= 939167006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10283970e+00 2.14030887e+00 -1.39542688e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 15 15 15 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.055238668 0.011628263 0.044646708 0.037973839 -0.046166867 -0.075900638 -0.050030674 -0.030285768 0.064677112 0.029055352 -0.020575051 0.047560438 -0.012865023 0.006612076 0.010374736 0.023831916 0.008777052 0.007456406 0.021653217 -0.000714885 -0.009847073 -0.003001662 -0.012100622 0.061954892 0.022527479 -0.010670960 0.026872150 0.010358725 0.045980444 0.010000753 -0.090866888 0.011565595 -0.084592458 -0.046700747 -0.038534781 -0.052306028 0.012022015 -0.023970770 0.039306032 -0.017364379 0.044421134 -0.055629566 -0.058443134 0.084587652 0.115895848 -0.053618399 0.002958297 -0.015350459 -0.003973005 -0.023999673 0.026797398 0.071595915 0.013392866 -0.100376058 -0.008596462 -0.007960638 -0.005688660 0.018092348 0.016051494 -0.000954676 -0.002683353 0.006100291 -0.003909431 -0.002017576 0.004361366 -0.000679508 -0.024157573 -0.001474730 -0.030572231 -0.013496250 -0.014746647 0.000684713 0.009228551 -0.013242500 -0.013906890 0.011271525 -0.004472300 -0.048179861 0.012220965 -0.000580183 0.021711792 -0.008548058 -0.003433178 -0.019421298 0.034226380 0.023589225 0.055266681 -0.006470094 -0.001715339 -0.001744763 0.003479770 -0.002439664 -0.012949098 -0.005894361 0.004276418 0.000028440 0.006470901 -0.006860237 -0.018413114 0.006699569 0.003929288 0.003465232 -0.000318017 -0.004708180 0.002451134 0.001397834 0.004190204 -0.001546351 -0.000739332 -0.001653227 -0.000364312 0.004132178 0.004164210 -0.002917773 0.001562607 0.001806512 0.000526053 0.007602461 -0.008061912 -0.000038365 -0.001280455 -0.007055416 0.023088779 0.008353858 -0.012260791 0.010619224 0.002069369 -0.000708067 -0.018095912 0.115895848 0.030764517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2635.55698619628 -2635.55700032774 -0.000014131462 -2635.55699794152 0.000002386217 -2635.55700071199 -0.000002770465 -2635.55700079381 -0.000000081822 -2635.55700080791 -0.000000014105 -2635.55700081206 -0.000000004146 -2635.55700081212 -0.000000000061 -2635.55700081212 0.000000000000 -2635.55700081 9 2.625549050567e+03 -1.401610834965e+04 4.856861207253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373632 IEndB= 373632 NGot= 939524096 MDV= 939284411 LenX= 939284411 LenY= 939167006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.368816 -0.364389 -0.358409 -0.355608 -0.347914 -0.343607 -0.336527 -0.335705 -0.326226 -0.323654 -0.321139 -0.319509 -0.317234 -0.310543 -0.305403 -0.301857 -0.298491 -0.296978 -0.293325 -0.287610 -0.284905 -0.269175 -0.268627 -0.265493 -0.261711 -0.255177 -0.254692 -0.140077 -0.122634 -0.101015 -0.091341 -0.067516 -0.054050 -0.043497 -0.032151 -0.027048 -0.020450 0.003481 0.006496 0.013312 0.019921 0.023295 0.030090 0.030891 0.041328 0.049996 0.058046 0.059627 0.064875 0.070645 0.073147 0.081503 0.087750 0.092525 0.097555 0.103971 0.108395 0.113109 0.126280 0.128083 0.135927 0.147819 0.150398 0.152952 0.168636 0.178654 0.184648 0.195166 0.200252 0.203765 0.229645 0.235012 0.245378 0.251838 0.262210 0.267319 0.276301 0.279403 0.286096 0.288526 0.296761 0.301353 0.307507 0.312913 0.323242 0.327520 0.329849 0.336163 0.339487 0.354006 0.359431 0.360995 0.364498 0.376481 0.381180 0.388367 0.397977 0.404574 0.409003 0.414640 0.420835 0.423390 0.431551 0.437787 0.446918 0.455877 0.464213 0.476441 0.491580 0.494190 0.514828 0.524644 0.532666 0.541930 0.549344 0.559348 0.566004 0.581151 0.588629 0.597268 0.601016 0.607774 0.620227 0.629756 0.632712 0.645106 0.646777 0.658907 0.661633 0.671544 0.683333 0.693591 0.697986 0.717071 0.722730 0.733224 0.736432 0.740305 0.745167 0.748606 0.752836 0.764704 0.769209 0.782058 0.794399 0.805595 0.809318 0.815852 0.821748 0.838294 0.843579 0.855090 0.870852 0.876852 0.883178 0.899767 0.906049 0.917793 0.930614 0.936426 0.943792 0.950007 0.954350 0.965709 0.979526 0.993751 1.003069 1.015339 1.016654 1.025955 1.034036 1.040694 1.045196 1.048988 1.067275 1.094611 1.114375 1.120523 1.137375 1.163869 1.178025 1.188398 1.234028 1.256789 1.281790 1.308750 1.336978 1.343279 1.352247 1.390863 1.420393 1.431447 1.474877 1.499240 1.521231 1.560533 1.633455 1.657705 1.670434 1.687976 1.743262 1.782602 1.808001 1.968562 4.535100 4.549094 4.564868 4.586131 4.608432 4.634929 4.653548 4.669731 4.678656 6.049961 6.078179 6.181243 22.267054 22.345136 22.377853 22.451914 22.489471 22.514533 22.572072 22.609253 22.634694 31.409478 31.427302 41.333561 41.356017 41.370087 41.410807 41.417468 41.430948 41.452662 41.470758 41.493974 41.494712 41.509350 41.515194 41.529993 41.556872 52.975132 166.374025 166.411186 166.526365 106.133969 106.134049 106.134138 37.168125 29.117408 29.116998 29.117340 29.117041 29.117661 29.116548 29.116987 29.118657 29.116715 29.115873 29.117615 29.117981 29.117169 29.118518 22.044451 22.043380 15.958768 15.957792 15.958649 15.958141 15.955803 15.958046 15.957127 15.956728 15.953692 15.611758 15.612255 15.612130 14.677738 14.679489 14.676307 14.680939 14.680780 14.673943 14.680181 14.677955 14.676638 3.596715 2.478372 2.256465 2.505234 2.381568 2.604780 2.560933 2.690092 2.561877 2.823515 2.748266 2.697849 2.388052 2.890934 2.908203 2.869947 2.227175 1.749697 1.946734 1.793636 1.941932 1.647842 2.295070 2.131090 2.135546 1.916425 2.084736 1.667580 1.631126 1.744143 1.863085 2.052346 1.529068 1.669955 1.593851 2.038323 1.536412 1.510714 1.976089 2.315271 1.620524 1.876092 2.321870 2.100270 2.270325 1.842170 1.800292 1.943883 2.269611 1.770040 1.798574 2.154443 2.373467 2.019288 1.742662 2.129782 2.193517 1.837076 2.193962 2.396014 2.342407 2.302050 2.633657 2.594884 2.336506 2.394366 2.614355 2.339775 2.315315 2.329601 2.394994 2.344992 2.348474 2.377098 2.191284 2.388785 2.362762 2.296529 2.343502 2.093258 2.208431 2.323815 2.427691 3.505221 1.861076 3.112669 2.599327 3.601507 2.832360 2.612567 2.512690 2.809651 2.485052 2.328661 2.712174 2.282882 1.661270 2.117804 1.869652 2.414463 2.100412 1.989994 2.025947 2.663107 2.213754 2.340586 1.999946 2.036069 2.071455 1.939425 2.188838 2.068419 2.235824 1.787260 1.959207 2.027879 2.031762 2.310614 1.613584 1.997826 1.845962 2.162226 1.834250 2.184256 1.766779 2.004878 1.814056 1.954702 1.795647 1.810613 2.298115 2.076494 1.875889 1.668999 1.904075 1.744742 2.076365 2.030101 2.124690 2.177891 2.180874 2.188556 1.974208 2.056765 1.967479 1.948674 2.327309 2.507564 2.281382 2.298720 1.821611 2.164927 2.408754 2.439380 2.934024 2.249148 2.067135 2.456218 2.239277 2.429503 2.567075 2.461885 2.677236 2.823676 2.238817 2.555340 2.401895 2.759905 2.195372 2.505474 2.517082 2.446818 2.295801 2.456667 2.568906 2.434051 2.422951 2.488997 2.574047 2.373273 2.459164 2.488500 2.465645 2.710134 2.431712 2.523442 2.548638 2.682386 2.546147 2.585541 2.685868 2.733259 2.617564 2.746138 2.724964 2.755596 2.731146 2.782026 2.662906 2.703084 2.888711 3.048258 2.768206 2.699018 2.997150 2.728011 2.822519 2.814913 3.026244 2.960245 2.837507 2.950975 3.012821 2.979885 3.025801 2.999225 2.977243 3.027786 2.994694 3.003129 3.036191 2.941425 3.109412 2.915500 3.225604 3.116416 3.180405 3.115159 3.208142 2.961369 3.010955 2.979799 3.178155 2.992239 3.136819 3.038344 3.388439 3.133336 3.345298 3.075560 3.296659 3.133159 3.878941 4.182363 4.028710 3.524083 4.313110 4.800827 4.491104 4.685554 4.725983 4.868334 5.065645 5.173498 5.160883 5.235107 5.027675 5.393925 5.422447 6.307642 11.458823 11.452083 11.455861 11.454485 11.516803 11.493818 11.488867 11.515519 11.523277 25.347510 25.372969 25.377740 57.401196 57.399120 57.413582 57.393858 57.414555 57.390069 57.392855 57.376346 57.396339 80.075104 80.075191 105.857622 105.854992 105.853354 105.851353 105.852904 105.850146 105.849786 105.846709 105.846312 105.845704 105.844341 105.843474 105.841369 105.840136 135.435931 431.263293 431.305393 431.433292 2.625549050567D+03 PT36368.200S 2017-10-19T21:02:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P P P F O O O O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H 1.488458 1.553230 1.566765 -0.146034 -0.232044 -0.406989 -0.477131 -0.264428 -0.777659 -0.640579 -0.654752 -0.205168 -0.752354 -0.832028 -0.507991 -0.643812 -0.740018 -0.637300 -0.216331 -0.418125 -0.218084 -0.015684 -0.022273 -0.138777 -0.421343 0.315823 0.013342 -0.338331 0.156008 0.231852 0.285340 0.233118 0.312471 0.348109 0.228662 0.355932 0.231215 0.352701 0.249997 0.423988 0.479334 0.427939 0.452953 0.00000 -18.85629 -18.85015 -18.83156 -18.82772 -18.82202 -18.81335 -18.81282 -18.80906 -18.80654 -18.79776 -18.79421 -18.78579 -18.77399 -14.12508 -14.09904 -10.10629 -10.05926 -10.04855 -10.03388 -10.02181 -10.00685 -9.99828 -9.99629 -9.96609 -6.55761 -6.53762 -6.52232 -4.77452 -4.77356 -4.77351 -4.75456 -4.75372 -4.75342 -4.73923 -4.73840 -4.73813 -1.10997 -1.05123 -1.04677 -1.02456 -1.00797 -1.00180 -0.99803 -0.99489 -0.97214 -0.96709 -0.95834 -0.95498 -0.94786 -0.93921 -0.92535 -0.90603 -0.90053 -0.78379 -0.76072 -0.74960 -0.69550 -0.68003 -0.65800 -0.64398 -0.62402 -0.60692 -0.59736 -0.58632 -0.56300 -0.55480 -0.55148 -0.53074 -0.52487 -0.52331 -0.51393 -0.51046 -0.49862 -0.48179 -0.46890 -0.46784 -0.46110 -0.45782 -0.44968 -0.44452 -0.43671 -0.43273 -0.43190 -0.42138 -0.41370 -0.41232 -0.40125 -0.39852 -0.39671 -0.39404 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270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74225 1.22732 0.95377 1.02765 1.05487 0.18324 1.82997 1.82979 1.82812 0.16497 0.16545 0.16611 0.56478 0.55475 0.53273 0.15876 0.28549 0.28010 0.74227 1.22731 0.95395 1.02816 1.04793 0.20326 1.82631 1.82878 1.83234 0.16674 0.16581 0.16402 0.50837 0.54161 0.59299 0.28779 0.27039 0.14531 0.74225 1.22734 0.95349 1.02848 1.05115 0.18748 1.82782 1.82986 1.83022 0.16605 0.16556 0.16524 0.53217 0.55469 0.56164 0.25523 0.27465 0.21016 1.13101 0.86131 1.02487 0.93178 1.41836 1.40318 1.08455 0.49394 0.49122 0.35045 1.13247 0.85920 0.95145 0.93442 1.18766 0.95714 1.24428 0.39445 0.18592 0.41075 1.13233 0.85945 0.94689 0.90965 1.15043 1.01308 1.28251 0.41423 0.23364 0.46863 1.13246 0.85932 0.94409 0.95358 1.14879 1.01859 1.22437 0.43837 0.32177 0.45517 1.13235 0.85941 0.95105 0.87493 1.15408 1.18611 1.08923 0.33107 0.40384 0.34994 1.13247 0.85937 0.93073 0.98827 1.09169 1.21251 1.08986 0.45360 0.53273 0.45873 1.13237 0.85946 0.94394 0.95076 1.10644 1.05735 1.27564 0.46340 0.31692 0.52572 1.13268 0.85912 0.95884 1.01064 1.00761 1.14621 1.17323 0.37338 0.47654 0.49547 1.13255 0.85912 0.97965 0.85596 1.25048 1.02811 1.08770 0.41006 0.25479 0.35329 1.13250 0.85931 0.93504 0.99112 1.19084 1.03210 1.16259 0.51967 0.40330 0.50497 1.13233 0.85955 0.92927 0.96369 1.12782 1.20491 1.10951 0.50703 0.49277 0.42018 1.13280 0.85892 0.98121 0.99829 1.17766 1.17594 0.94069 0.46828 0.46348 0.31835 1.13239 0.85943 0.94334 0.96267 1.08059 1.05836 1.29335 0.43787 0.33135 0.54983 1.13228 0.85953 0.93394 0.95226 1.19816 0.99582 1.26821 0.50815 0.28929 0.54146 1.13270 0.85907 0.96273 1.00739 1.16454 1.18018 0.97533 0.48916 0.49366 0.35191 1.15916 0.83105 0.82695 0.69800 0.99181 1.03543 1.07264 0.10148 0.20446 0.25583 1.15921 0.83103 0.83444 0.73165 1.02755 1.02007 1.06684 0.26485 0.18215 0.28162 1.17441 0.81404 0.74257 0.54435 0.81265 0.83241 0.91809 0.06456 0.04761 0.16881 1.17444 0.81395 0.74745 0.56319 0.80926 0.78764 0.96200 0.04001 -0.02209 0.13247 1.17451 0.81390 0.75372 0.59490 0.91347 0.93704 0.65774 0.10531 0.13152 0.01292 1.17446 0.81400 0.75069 0.58046 0.89871 0.72673 0.90792 0.09126 -0.03991 0.15691 1.17443 0.81397 0.74631 0.71111 0.97984 0.67383 0.92575 0.23237 0.04701 0.14073 1.17443 0.81437 0.79440 0.11385 0.84946 0.84195 0.81532 0.11778 0.06982 0.08512 1.17442 0.81416 0.77155 0.42814 0.88941 0.89698 0.79768 0.10980 0.08451 0.10135 1.17430 0.81419 0.74986 0.54252 0.89481 0.87505 0.87769 0.10029 0.06369 0.18806 1.17455 0.81412 0.79596 0.23509 0.87486 0.83410 0.77877 0.12663 0.08274 0.12513 0.51120 0.28535 0.50673 0.18266 0.51464 0.24359 0.50379 0.18584 0.49482 0.15714 0.51150 0.24439 0.47696 0.15166 0.51273 0.23944 0.47728 0.14497 0.50503 0.22738 0.46219 0.11975 0.42379 0.12356 0.45422 0.11359 0.41900 0.13319 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P P P F O O O O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H 1.449885 1.466668 1.436553 -0.190663 -0.257757 -0.410836 -0.496488 -0.332002 -0.749971 -0.632015 -0.633702 -0.211724 -0.731444 -0.747057 -0.515616 -0.649171 -0.679093 -0.616669 -0.176813 -0.399401 -0.119482 -0.008303 -0.095026 -0.061234 -0.445347 0.323487 -0.067993 -0.280449 0.158060 0.203452 0.310609 0.241771 0.310366 0.348035 0.244114 0.371378 0.247830 0.377751 0.267590 0.418068 0.452650 0.432187 0.447804 0.00000 2.26906527e+00 8.32962666e-02 -1.69749998e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7674 0.2117 -4.3146 7.2058 -203.8695 -179.5540 -215.7895 -2.6414 -5.7865 -7.7470 -4.1318 20.1837 -16.0518 -2.6414 -5.7865 -7.7470 69.1569 93.9250 -132.3539 92.9759 -97.5497 -81.5651 58.5360 -94.7838 73.5476 34.0814 -4718.8718 -11469.3083 -2403.4036 223.2786 384.2294 647.4348 -1597.2530 421.8129 -1496.7676 -2356.7172 -1143.4097 -2685.5307 -327.1099 126.4954 145.3476 0 -2635.5570008 7.545E-9 3.981E-5 -3.0719075,15.0060605,-11.934153,-1.9637842,-4.3021527,-5.7597122 C01 [X(C9H14F1N2O14P3)] 2.2690653 0.0832963 -1.6975 @ -0.000055123 0.000071727 0.000064116 0.000014369 0.000125970 -0.000007201 -0.000024102 0.000060380 -0.000072416 -0.000006337 -0.000014472 -0.000083885 0.000016840 -0.000027723 0.000054754 0.000073620 0.000022901 0.000061632 0.000136636 -0.000054390 -0.000026882 0.000059979 -0.000031790 -0.000045979 0.000005375 0.000035909 -0.000031514 -0.000047111 -0.000028521 0.000051212 0.000000967 0.000015083 0.000035093 -0.000001620 -0.000005154 0.000006233 -0.000002065 -0.000129902 0.000070426 -0.000037931 0.000045790 0.000019397 0.000019216 -0.000043442 -0.000021241 0.000045343 -0.000015195 -0.000038668 -0.000027110 -0.000047294 0.000050098 0.000008621 0.000029989 0.000021823 0.000022077 -0.000033832 -0.000024693 -0.000004179 -0.000004069 0.000013998 -0.000061933 -0.000058101 -0.000068062 -0.000029291 0.000055040 0.000014640 0.000043081 0.000029706 0.000104593 -0.000056729 0.000029530 -0.000018417 -0.000032995 -0.000080384 -0.000063851 -0.000057617 0.000049342 0.000032937 -0.000005930 0.000019503 0.000035276 -0.000007217 -0.000019678 0.000001662 0.000017324 0.000005042 -0.000013633 0.000001100 0.000015512 0.000015605 0.000010104 -0.000002307 -0.000007908 -0.000011361 -0.000007314 0.000000602 -0.000000680 -0.000004914 -0.000000076 0.000010268 0.000002241 0.000000587 0.000003021 0.000003375 0.000003981 -0.000009175 0.000013257 -0.000011513 0.000000688 -0.000003219 -0.000005767 0.000002314 -0.000005123 -0.000000041 0.000004875 0.000000399 0.000007188 0.000004530 0.000020199 -0.000060216 0.000005975 -0.000005283 -0.000058689 -0.000008010 -0.000023479 -0.000002945 -0.000019805 -0.000005305 -0.000002257 472.02098619999987 AuxInfo=1/0/N:28,27,25,22,29,23,21,24,26,4,20,19,12,6,8,16,17,18,10,11,14,15,7,5,13,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43P4P4P4FOOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s6;s5s21;s4s21;s5s19s23;s7s22;s8s19s20;s19;s27;s12s20s28;s21;s22;s23;s24;s25;s25;s6;s27;s20;s28;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000191821 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C9H14FN2O14P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 472.02098619999987 0 1 AuxInfo=1/0/N:28,27,25,22,29,23,21,24,26,4,20,19,12,6,8,16,17,18,10,11,14,15,7,5,13,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43P4P4P4FOOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s6;s5s21;s4s21;s5s19s23;s7s22;s8s19s20;s19;s27;s12s20s28;s21;s22;s23;s24;s25;s25;s6;s27;s20;s28;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18866.inp" -scrdir="/scratch/" chk=000191821-Freq.chk nprocshared=4 mem=7GB #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 000191821 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 31 31 31 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000597 0.000119 0.097189 0.026382 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.014357e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3898.1411347844 342 788 342 124 124 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.02098619999987 AuxInfo=1/0/N:28,27,25,22,29,23,21,24,26,4,20,19,12,6,8,16,17,18,10,11,14,15,7,5,13,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43P4P4P4FOOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s6;s5s21;s4s21;s5s19s23;s7s22;s8s19s20;s19;s27;s12s20s28;s21;s22;s23;s24;s25;s25;s6;s27;s20;s28;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.165175 0.000000 4.776240 3.102806 0.000000 5.781278 5.593655 5.825655 0.000000 4.660441 4.670879 3.468812 3.312700 0.000000 4.499964 5.851712 6.474700 2.741824 3.694930 0.000000 1.704032 4.232243 4.993588 5.021237 3.729855 3.297132 0.000000 7.279573 6.029490 3.820722 4.725421 3.097817 6.380403 6.704128 0.000000 1.724313 1.781036 3.991519 4.856908 4.199769 4.409104 2.708816 6.379685 0.000000 1.692327 4.346041 6.394719 6.287672 5.893329 4.597914 2.520132 8.644092 2.751608 0.000000 1.602062 3.383346 4.679279 7.124423 5.458491 5.991816 2.881737 7.791483 2.713855 2.811665 0.000000 10.712828 10.363161 7.948481 7.562921 6.143462 8.669307 9.570813 4.663531 10.294986 11.944410 11.256739 0.000000 3.988225 1.703641 1.809601 4.813453 3.473355 5.581636 4.448450 4.346521 2.680457 5.379528 4.312954 8.764557 0.000000 3.300549 1.718979 3.051804 6.969083 5.324679 6.883632 4.514676 6.673560 2.758134 4.682629 2.667339 10.799063 2.641916 0.000000 4.272832 1.568748 4.349870 6.135514 5.912136 6.673523 5.471787 6.952515 2.777303 5.031788 4.557812 11.455638 2.804480 2.834226 0.000000 5.607689 3.453383 1.699281 7.326794 5.166698 8.003005 6.211087 5.119385 4.821863 7.193720 5.115357 9.239569 2.739210 2.882436 4.380545 0.000000 6.180973 4.297429 1.648919 5.725297 3.622600 6.966171 6.172075 2.575985 5.208931 7.729452 6.274311 6.904882 2.685425 4.577664 5.257806 2.570295 0.000000 4.185994 3.700108 1.586574 6.014180 3.103281 6.038828 4.110866 4.338897 3.987250 5.861700 3.981850 7.776517 2.790953 3.297829 5.199231 2.794355 2.839423 0.000000 6.995273 6.701776 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6.756220 2.429365 2.419719 5.121092 5.532981 4.390146 3.787351 6.283786 2.865285 1.369296 0.000000 9.540257 9.227159 6.969906 6.335500 4.935185 7.447771 8.401497 3.681999 9.094518 10.741817 10.157008 1.257251 7.657553 9.740452 10.316174 8.364720 6.003970 6.799343 2.871865 1.440849 6.121959 6.246041 5.295901 4.339165 6.976243 2.536026 2.462622 1.464091 0.000000 5.065915 6.343534 5.934042 3.386145 2.642203 2.122428 3.525353 5.342830 5.165899 5.682442 6.225508 6.920352 5.640198 7.052049 7.490609 7.592198 6.264267 5.215963 3.499247 5.680563 1.116190 2.165358 2.165231 2.844824 2.764587 4.777950 3.404266 4.622647 5.749101 0.000000 3.158221 3.353386 3.822928 2.819204 2.136919 2.749246 2.622490 4.672118 2.393816 4.133841 4.351146 8.178669 2.843832 4.410403 4.408756 5.287350 4.476142 3.691097 4.154246 6.205564 2.191179 1.107259 2.745402 2.762632 2.180149 4.885816 5.023674 6.326876 6.941270 3.089638 0.000000 6.672121 7.026873 6.583342 2.048415 3.318990 2.929715 5.455328 4.758933 6.162995 7.235542 7.945349 6.252200 6.057320 8.130249 7.847023 8.238479 6.367470 6.412314 2.760608 4.982937 2.242043 3.393786 1.101689 2.270251 4.689277 4.104995 2.744242 3.997917 5.068839 2.471926 3.825572 0.000000 5.975399 5.106515 4.167576 2.344640 2.116416 4.271353 5.316774 2.399505 4.966537 7.030167 6.917376 5.994617 3.728478 6.206818 5.904314 5.699731 3.641925 4.556783 2.089480 3.884562 3.209669 2.918622 2.176153 1.105105 4.292566 2.542362 3.351938 4.487973 4.786038 3.826120 2.901508 2.914826 0.000000 2.850925 3.878371 3.233816 5.160486 2.544384 4.379493 2.182467 5.116857 3.191988 4.353855 3.197171 8.100992 3.422940 3.832142 5.401992 4.580261 4.383097 2.052672 4.826368 6.347675 3.535090 2.173317 4.488914 3.991834 1.107159 5.283587 5.491922 6.523771 7.003255 3.679869 2.611910 5.413078 4.452366 0.000000 3.572051 5.382560 4.892510 5.041372 2.836294 3.550502 2.064343 5.786386 4.254507 4.569611 4.276207 7.872549 4.954051 5.519742 6.800587 6.346389 5.765302 3.694212 4.721123 6.479125 2.783609 2.203288 4.070991 4.030071 1.101554 5.554694 4.939538 5.971705 6.778290 2.471506 3.101365 4.746939 4.834578 1.808286 0.000000 3.775486 5.588229 6.456208 3.559565 4.003611 0.992102 2.572643 6.896960 3.979957 3.719678 5.281624 9.319914 5.559478 6.481497 6.457124 7.901318 7.171523 5.893626 5.508313 7.815301 2.002450 2.639798 3.302192 4.336317 3.016394 6.683809 5.741890 7.046547 8.103230 2.531584 2.796601 3.862531 4.892848 4.069496 3.228996 0.000000 7.411120 7.928597 6.695012 3.975378 3.383308 4.303483 6.000297 4.463917 7.180292 8.227103 8.417605 4.572717 6.745713 8.685156 9.014461 8.376183 6.366924 6.235073 2.121024 3.815577 3.190517 4.003356 2.633060 2.700657 4.876029 3.405939 1.091812 2.149617 3.465091 2.665960 4.829328 2.145263 3.664507 5.424425 4.567850 5.021460 0.000000 9.411089 8.455700 5.909759 6.589827 4.941819 8.091191 8.597032 2.518209 8.730170 10.787283 9.840331 2.533525 6.775474 8.900328 9.444691 7.044640 4.624556 6.116964 3.285930 1.026604 6.717716 6.407581 5.833133 4.487157 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3.418676 7.720525 9.022331 6.353863 4.916923 7.154369 6.665325 4.225385 7.852974 8.693916 9.751049 9.992021 6.870934 4.478519 8.228374 6.604563 3.541640 5.102459 6.184271 8.719205 9.327576 10.571376 4.134010 0.000000 5.167723 3.150351 2.260696 7.693751 5.580916 8.101560 5.989769 5.961355 4.525209 6.709382 4.470428 10.049931 2.953102 2.162568 4.078273 1.000067 3.469409 2.995051 7.333736 7.939110 7.332313 5.798491 7.629930 6.613642 5.520994 6.934242 8.509891 9.332484 9.142328 7.827251 5.416456 8.675052 6.290026 4.557943 6.364716 7.881094 8.891112 7.934633 10.293095 6.904903 2.900106 0.000000 6.430995 4.833492 2.370460 5.127030 3.093243 6.529931 6.169540 1.555624 5.478816 7.916914 6.723665 5.994362 3.138918 5.304579 5.802623 3.567398 1.027745 3.214837 3.480157 3.712706 5.314765 4.285687 4.810249 3.328266 4.952925 2.683961 4.785794 5.437651 5.050771 5.693212 4.283870 5.574022 2.883512 4.428569 5.545216 6.856397 5.488107 3.751904 6.504592 8.566983 5.890089 4.425067 0.000000 C9H14FN2O14P3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472.02098619999987 AuxInfo=1/0/N:28,27,25,22,29,23,21,24,26,4,20,19,12,6,8,16,17,18,10,11,14,15,7,5,13,9,3,1,2/E:(16,17)/CRV:1.3,2.3,5.3,9.3,13.1,15.1,18.1,20.1,22.1,27.4,28.4,29.4/rA:43P4P4P4FOOOO1OOO1O1OOO1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;;s2s3;s2;s2;s3;s3;s3;;;s6;s5s21;s4s21;s5s19s23;s7s22;s8s19s20;s19;s27;s12s20s28;s21;s22;s23;s24;s25;s25;s6;s27;s20;s28;s10;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2118342 0.0925495 0.0752373 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= 23005 NPrTT= 116088 LenC2= 18199 LenP2D= 53210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 2.01D-03 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 323 323 323 323 323 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2634.25254160685 -2632.43224328009 1.820298326760 -2632.33986237549 0.092380904608 -2632.29155988332 0.048302492170 -2635.04391134519 -2.752351461872 -2635.26091819080 -0.217006845614 -2635.53952491894 -0.278606728140 -2635.54792336833 -0.008398449388 -2635.55567148248 -0.007748114149 -2635.55654050441 -0.000869021931 -2635.55661505765 -0.000074553234 -2635.55663518721 -0.000020129562 -2635.55686668114 -0.000231493933 -2635.55686043118 0.000006249962 -2635.55687036241 -0.000009931227 -2635.55687129008 -0.000000927675 -2635.55687203942 -0.000000749335 -2635.55687208012 -0.000000040707 -2635.55687208147 -0.000000001345 -2635.55687208161 -0.000000000139 -2635.55687208176 -0.000000000152 -2635.55687208170 0.000000000056 -2635.55687208 22 2.625549825811e+03 -1.401610934984e+04 4.856861517168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374188 IEndB= 374188 NGot= 939524096 MDV= 939283855 LenX= 939283855 LenY= 939166450 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 4.85D+02 9.23D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 2.22D+02 2.37D+00. 129 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 1.03D+00 8.66D-02. 129 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 9.83D-04 3.21D-03. 123 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 3.36D-07 4.96D-05. 24 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 3.40D-11 5.25D-07. 3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 1.07D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 666 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.487 -13.928 225.558 26.834 9.584 168.336 502.179 -19.554 424.778 78.432 23.321 375.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8394.100S 2017-10-19T21:38:11.000+02:00 -76.59010 -76.57043 -76.55504 -24.28490 -18.85738 -18.85628 -18.85016 -18.83153 -18.82775 -18.82201 -18.81335 -18.81282 -18.80908 -18.80654 -18.79777 -18.79421 -18.78579 -18.77389 -14.12507 -14.09904 -10.10630 -10.05926 -10.04856 -10.03389 -10.02179 -10.00686 -9.99829 -9.99630 -9.96607 -6.55761 -6.53762 -6.52229 -4.77452 -4.77356 -4.77351 -4.75456 -4.75372 -4.75342 -4.73920 -4.73837 -4.73810 -1.10997 -1.05124 -1.04677 -1.02456 -1.00797 -1.00180 -0.99803 -0.99489 -0.97215 -0.96710 -0.95834 -0.95498 -0.94786 -0.93920 -0.92535 -0.90599 -0.90053 -0.78379 -0.76073 -0.74961 -0.69551 -0.68003 -0.65800 -0.64398 -0.62402 -0.60692 -0.59736 -0.58633 -0.56300 -0.55480 -0.55148 -0.53073 -0.52487 -0.52331 -0.51394 -0.51046 -0.49862 -0.48179 -0.46890 -0.46784 -0.46110 -0.45782 -0.44968 -0.44453 -0.43670 -0.43273 -0.43190 -0.42139 -0.41371 -0.41232 -0.40125 -0.39852 -0.39671 -0.39404 -0.38700 -0.37587 -0.36882 -0.36438 -0.35841 -0.35560 -0.34791 -0.34360 -0.33653 -0.33571 -0.32623 -0.32366 -0.32114 -0.31951 -0.31723 -0.31055 -0.30540 -0.30186 -0.29850 -0.29698 -0.29333 -0.28761 -0.28489 -0.26916 -0.26859 -0.26547 -0.26171 -0.25518 -0.25469 -0.14008 -0.12263 -0.10101 -0.09134 -0.06750 -0.05405 -0.04348 -0.03215 -0.02703 -0.02045 0.00348 0.00652 0.01331 0.01991 0.02331 0.03011 0.03094 0.04132 0.04998 0.05805 0.05962 0.06488 0.07063 0.07315 0.08151 0.08775 0.09253 0.09756 0.10405 0.10839 0.11310 0.12629 0.12808 0.13592 0.14782 0.15042 0.15296 0.16870 0.17869 0.18465 0.19521 0.20031 0.20379 0.22970 0.23511 0.24541 0.25196 0.26223 0.26728 0.27631 0.27940 0.28612 0.28850 0.29677 0.30136 0.30752 0.31292 0.32325 0.32750 0.32987 0.33613 0.33952 0.35400 0.35941 0.36099 0.36450 0.37650 0.38117 0.38838 0.39797 0.40463 0.40903 0.41464 0.42085 0.42344 0.43162 0.43775 0.44693 0.45592 0.46420 0.47647 0.49161 0.49422 0.51485 0.52462 0.53268 0.54192 0.54933 0.55941 0.56602 0.58114 0.58862 0.59726 0.60102 0.60781 0.62023 0.62977 0.63270 0.64511 0.64678 0.65891 0.66164 0.67156 0.68332 0.69361 0.69800 0.71707 0.72272 0.73321 0.73644 0.74030 0.74517 0.74861 0.75285 0.76472 0.76922 0.78205 0.79439 0.80560 0.80932 0.81587 0.82172 0.83829 0.84361 0.85512 0.87085 0.87684 0.88318 0.89978 0.90606 0.91781 0.93060 0.93643 0.94380 0.95002 0.95435 0.96572 0.97953 0.99376 1.00309 1.01536 1.01667 1.02597 1.03405 1.04068 1.04520 1.04898 1.06730 1.09463 1.11440 1.12052 1.13740 1.16385 1.17803 1.18840 1.23403 1.25676 1.28178 1.30877 1.33698 1.34329 1.35225 1.39088 1.42041 1.43144 1.47488 1.49923 1.52125 1.56058 1.63345 1.65766 1.67044 1.68795 1.74324 1.78260 1.80802 1.96854 4.53510 4.54911 4.56490 4.58614 4.60845 4.63492 4.65357 4.66978 4.67866 6.04996 6.07820 6.18125 22.26706 22.34513 22.37784 22.45192 22.48946 22.51452 22.57205 22.60924 22.63471 31.40948 31.42731 41.33356 41.35602 41.37009 41.41081 41.41749 41.43095 41.45270 41.47076 41.49397 41.49470 41.50935 41.51520 41.53000 41.55690 52.97513 166.37403 166.41120 166.52637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 P P P F O O O O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H 1.449669 1.466332 1.437712 -0.190621 -0.257854 -0.410799 -0.496414 -0.331957 -0.749809 -0.631901 -0.633706 -0.211708 -0.731665 -0.747026 -0.515706 -0.649257 -0.679169 -0.617131 -0.176786 -0.399462 -0.119567 -0.007980 -0.095329 -0.061429 -0.445359 0.323441 -0.067672 -0.280513 0.157986 0.203486 0.310582 0.241894 0.310438 0.347998 0.244127 0.371397 0.247742 0.377751 0.267587 0.418055 0.452667 0.432189 0.447767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P P P F O O O O O O O O O O O O O O N N C C C C C C C C C 1.449669 1.466332 1.437712 -0.190621 -0.257854 -0.039402 -0.496414 -0.331957 -0.749809 -0.213846 -0.633706 -0.211708 -0.731665 -0.294359 -0.515706 -0.217068 -0.231402 -0.617131 -0.176786 -0.021711 0.083919 0.302602 0.146565 0.249010 0.146765 0.323441 0.180070 -0.012925 0.157986 0.00000 -5.64157375e-01 -2.49632689e+00 -1.22009140e+00 2.98486930e+02 -1.39276360e+01 2.25557706e+02 2.68340841e+01 9.58449462e+00 1.68335689e+02 -9.7845 -8.1294 -0.0022 -0.0020 -0.0018 5.5326 5.5734 22.1779 37.4183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0975 21.6535 37.0953 41.1002 43.1337 54.2913 61.9629 75.3478 81.2305 97.9914 109.9984 117.5091 127.1966 135.4364 148.6862 159.1179 172.5760 179.5426 197.0894 199.4825 208.9519 218.1963 226.3995 231.4705 245.7245 259.7224 269.2875 273.4348 286.3630 311.6403 314.5594 323.1169 337.9418 346.3715 353.5095 360.7250 371.2050 381.7068 388.7587 396.0220 404.4314 416.5560 434.6012 470.9710 499.1524 517.4183 521.2611 538.4821 568.2252 577.8135 599.3601 643.3714 672.5002 681.9246 694.5375 698.7362 707.4777 716.9720 731.2017 748.4735 751.1527 775.6856 783.4382 795.0082 810.3357 823.1468 825.0013 841.2036 856.4648 896.2814 927.0378 935.1336 943.4321 947.4721 980.5252 993.4231 1001.3270 1022.1965 1040.5511 1050.8994 1068.1676 1082.4151 1086.0518 1092.0662 1113.2591 1135.3162 1145.6774 1185.3007 1197.4969 1215.3136 1236.2489 1244.4957 1259.2748 1266.3604 1272.1956 1285.8295 1310.1953 1321.1703 1342.1099 1364.1570 1369.6078 1372.2569 1389.3312 1404.2471 1424.1739 1483.4556 1605.9071 1640.6997 1676.1245 2889.6240 2914.3530 2930.0812 2989.6032 3026.1941 3044.6472 3079.1257 3103.4180 3184.5826 3218.2780 3467.5340 3511.4153 3547.4992 3596.0661 10.7569 10.8593 9.5385 12.5357 9.2713 10.0845 6.1766 8.4383 10.1039 11.0029 8.2324 10.2613 7.8777 7.4752 5.8326 8.1623 10.2805 5.0022 5.9313 9.6479 10.2861 10.2076 4.2704 4.1804 3.4624 6.2198 4.1768 4.8462 2.2608 6.9769 2.2879 5.8675 6.0618 6.0831 6.0543 9.6668 7.5919 8.7162 6.5159 4.7726 5.6106 5.6766 5.7233 4.8975 1.7651 11.3263 7.1071 7.2676 3.9097 6.9811 7.3347 5.6720 8.1782 3.1223 5.4531 8.4904 13.0124 2.5882 1.9468 7.7145 7.6532 2.6069 1.7573 5.7347 2.0086 3.5123 3.5121 3.8876 1.1560 5.7778 8.8346 1.6133 2.3486 2.4352 5.8114 9.6555 4.0830 3.0490 1.3097 7.3991 3.3429 2.4356 2.6152 3.6892 1.3594 1.4655 2.6064 1.7792 1.4393 2.2015 1.4544 1.4078 1.1995 1.5866 1.1522 1.2926 1.2601 1.2186 3.3507 1.2776 1.5456 1.6227 1.5599 1.5763 2.3718 1.0769 5.5841 9.8697 6.5346 1.0814 1.0818 1.0716 1.0670 1.0850 1.0849 1.0884 1.1028 1.0902 1.0987 1.0653 1.0774 1.0669 1.0668 0.0002 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