Gaussian 09 GINC-KIMIK2078 CBGUSER 000256559 EM64L-G09RevD.01 23-Feb-2018 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 320.2804999999998 0 1 AuxInfo=1/0/N:17,21,18,15,14,19,23,6,7,8,9,16,24,12,13,10,22,20,11,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44S1OONNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s11;s10;s12;s13;s12;s14;s13;s2s16;s15s18;s3s20;s19s22;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s17;s17;s19;s18;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32744.inp" -scrdir="/scratch/" chk=000256559.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256559 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 32 16 16 14 14 12 12 12 12 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 31.9720718 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 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 2 2 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 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 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 23 24 24 11 20 24 22 24 6 7 10 8 9 11 8 25 26 9 27 28 29 30 31 32 12 14 13 15 17 16 19 18 33 21 34 20 35 36 37 38 21 40 23 39 22 41 23 42 43 44 1.6623 1.3888 1.466 1.387 1.4666 1.4987 1.5018 1.4591 1.491 1.4912 1.3508 1.5426 1.1129 1.1117 1.5408 1.1121 1.1128 1.1111 1.1164 1.1145 1.1176 1.415 1.4048 1.4839 1.4039 1.493 1.4218 1.3951 1.3957 1.0886 1.3962 1.0894 1.3741 1.0865 1.0991 1.1025 1.0969 1.3978 1.0884 1.4146 1.0926 1.4294 1.0887 1.3763 1.0867 1.0976 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 20 22 6 6 7 8 8 9 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 6 6 29 5 5 5 7 7 31 4 4 12 1 1 5 10 10 15 11 11 16 10 10 18 12 12 21 13 13 20 12 12 12 36 36 37 14 14 21 13 13 23 2 2 16 15 15 18 3 3 20 19 19 22 2 2 2 3 3 43 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 24 7 10 10 9 11 11 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 14 14 5 13 13 15 17 17 16 19 19 18 33 33 21 34 34 20 35 35 36 37 38 37 38 38 21 40 40 23 39 39 16 22 22 18 41 41 20 23 23 22 42 42 3 43 44 43 44 44 106.0261 106.112 110.854 113.1147 111.2184 112.5271 123.8927 123.0362 108.3793 108.0682 113.5912 109.565 110.0112 107.1575 109.2044 112.901 108.1605 110.2382 109.3405 106.9052 110.0268 111.4122 108.1363 110.2502 109.9654 106.9763 110.0577 108.0289 111.3512 110.5805 109.8638 106.9016 117.303 122.5508 120.1383 122.5787 117.3763 120.0149 118.625 121.7928 119.5797 118.2498 119.5746 122.1191 120.2761 120.2359 119.4876 120.9922 119.4472 119.5605 115.6917 121.7256 122.5606 110.8743 111.5934 112.4728 106.7613 107.6028 107.256 119.9179 119.9392 120.1425 121.68 119.8139 118.4981 127.8448 109.8947 122.2592 120.0474 119.9086 120.0439 109.8695 128.0397 122.0907 116.157 121.4784 122.3609 108.061 107.8534 107.9368 107.8293 107.8911 116.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 24 24 20 20 20 24 24 22 22 22 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 14 14 4 4 12 12 1 1 5 5 10 10 17 17 10 10 10 15 15 15 11 11 19 19 11 11 16 16 10 10 33 33 12 12 34 34 13 13 35 35 14 14 40 40 13 13 39 39 2 2 16 16 3 3 20 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 20 20 24 24 24 22 22 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 16 22 3 43 44 20 23 2 43 44 8 25 26 8 25 26 9 27 28 9 27 28 12 14 12 14 6 29 30 6 29 30 7 31 32 7 31 32 1 13 1 13 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 15 17 15 17 18 33 18 33 16 19 16 19 21 34 21 34 36 37 38 36 37 38 20 35 20 35 23 39 23 39 21 40 21 40 18 41 18 41 2 22 2 22 15 41 15 41 22 42 22 42 3 23 3 23 19 42 19 42 -179.1933 1.2339 -1.8959 -118.2155 114.54 -1.1043 178.9895 1.8482 118.1834 -114.6174 -61.0616 -179.7192 61.5256 173.227 54.5694 -64.1859 60.5004 -62.5104 179.4042 -172.7339 64.2553 -53.8302 -138.0853 40.8975 96.3989 -84.6183 -56.9939 -179.5853 63.1266 114.7556 -7.8358 -125.124 55.9703 -64.8521 178.0505 -115.8609 123.3167 6.2194 -177.3055 4.7424 -6.403 175.6448 58.1102 -178.6159 -60.8968 175.8157 -60.9103 56.8088 -66.6276 56.6464 174.3654 -56.4257 62.8516 -179.3832 68.1579 -172.5648 -54.7996 -174.5928 -55.3155 62.4497 178.5941 -1.9881 -0.4145 179.0033 -178.2884 1.9429 0.6665 -179.1022 100.3074 -77.0184 -81.6358 101.0384 -0.0463 -179.948 -179.4773 0.621 -87.9562 30.9171 151.5126 91.4562 -149.6704 -29.075 -177.6109 0.7241 -0.3571 177.9779 177.8125 -1.1451 0.594 -178.3636 -0.4509 179.7751 179.3195 -0.4544 0.2606 -179.8173 -179.8378 0.0843 -179.5678 -0.0429 2.1125 -178.3626 -0.0113 -179.9333 179.7622 -0.1597 -0.3889 -179.7025 178.5819 -0.7317 -0.0843 179.8285 -179.6854 0.2275 179.887 -0.8059 -0.0089 179.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89816 LenC2= 14668 LenP2D= 45603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.31D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00282 0.00498 0.00692 0.00776 0.00859 0.00922 0.01106 0.01458 0.01653 0.01784 0.01816 0.01902 0.01963 0.02024 0.02029 0.02060 0.02077 0.02086 0.02109 0.02125 0.02128 0.02141 0.02162 0.02203 0.02235 0.02481 0.02617 0.02755 0.03890 0.04168 0.04426 0.04789 0.05299 0.05606 0.06025 0.06227 0.07219 0.07294 0.07390 0.07977 0.08575 0.08749 0.08998 0.09038 0.09105 0.09912 0.10021 0.11506 0.11760 0.12636 0.15289 0.15764 0.15808 0.15940 0.15989 0.15995 0.15998 0.16002 0.16012 0.16038 0.16078 0.16917 0.19580 0.21840 0.22137 0.22463 0.22518 0.23459 0.24285 0.24409 0.24657 0.24714 0.24891 0.25099 0.25337 0.27138 0.27690 0.28514 0.29825 0.30465 0.31732 0.31857 0.31967 0.32138 0.32205 0.32282 0.32366 0.32395 0.32505 0.32847 0.33203 0.33384 0.33559 0.33735 0.33787 0.33899 0.34037 0.34245 0.34509 0.34525 0.34900 0.34971 0.35024 0.35128 0.35215 0.35358 0.35602 0.36772 0.37999 0.38761 0.40642 0.41517 0.41965 0.43760 0.44713 0.45025 0.45530 0.45702 0.46036 0.46456 0.46925 0.48230 0.49855 0.52211 0.57632 RFO step: Lambda=-1.35006930D-07. 1 2 3 0.00178764 0.00000244 0.00000000 0.00000355 0.00000329 0.00000329 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 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.26058 2.68299 2.81010 2.67580 2.81306 2.78999 2.80942 2.71438 2.81064 2.79897 2.60996 2.91195 2.08638 2.11258 2.91028 2.10817 2.07943 2.07650 2.09631 2.09511 2.08342 2.71073 2.68994 2.83091 2.67608 2.87004 2.70778 2.68235 2.66571 2.06917 2.67053 2.07360 2.63286 2.06585 2.09437 2.08809 2.08604 2.66756 2.07098 2.68113 2.06688 2.66787 2.06975 2.64123 2.06457 2.08002 2.09012 1.83352 1.83390 1.93846 2.06003 2.05637 1.95399 2.17907 2.12729 1.91320 1.90355 1.96048 1.90059 1.89944 1.88560 1.94049 1.92678 1.91463 1.90149 1.90309 1.87606 1.93865 1.92054 1.88345 1.92967 1.89498 1.89524 1.91656 1.90908 1.88629 1.91912 1.94273 1.88939 2.09312 2.10830 2.08081 2.14839 2.08043 2.05318 2.06608 2.12846 2.08737 2.09536 2.09028 2.09512 2.11524 2.08992 2.07788 2.13197 2.06618 2.08465 2.04640 2.11869 2.11708 1.96598 1.93072 1.92850 1.87658 1.86376 1.89542 2.09201 2.08985 2.10127 2.12819 2.06290 2.09187 2.22529 1.92510 2.13262 2.07973 2.09855 2.10477 1.92786 2.23194 2.12333 2.04042 2.12241 2.12026 1.87576 1.90318 1.90422 1.90226 1.90046 1.97541 -3.02699 0.13422 -0.21610 -2.27571 1.84195 -0.13826 3.01495 0.21778 2.27799 -1.84270 -1.00655 -3.08595 1.10736 2.82435 0.74495 -1.34492 1.01519 -1.09731 3.12157 -2.81412 1.35657 -0.70773 -2.71923 0.37482 1.15802 -2.03112 -0.98254 -3.12524 1.09273 2.38444 0.24175 -1.82347 0.96311 -1.14440 3.08534 -2.39619 1.77948 -0.27396 2.77510 -0.41932 -0.11988 2.96888 0.98735 3.12477 -1.08098 3.06857 -1.07720 1.00024 -1.16301 0.97441 3.05184 -0.97450 1.12693 -3.06260 1.15278 -3.02897 -0.93532 -3.08767 -0.98624 1.10742 3.12813 0.04108 0.03334 -3.05371 -3.11438 0.04563 -0.02001 3.14000 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0.00064 -0.00011 0.00010 -0.00023 -0.00024 -0.00018 -0.00016 -0.00017 -0.00010 -0.00020 -0.00021 -0.00015 -0.00028 -0.00033 -0.00024 -0.00021 -0.00026 -0.00016 -0.00017 -0.00022 -0.00012 -0.00017 -0.00019 -0.00010 -0.00012 0.00011 0.00008 0.00004 0.00001 0.00030 0.00020 0.00010 0.00000 0.00008 0.00001 0.00010 0.00003 0.00013 0.00012 0.00018 0.00011 0.00010 0.00015 0.00002 0.00010 0.00012 0.00020 0.00003 0.00000 -0.00008 -0.00010 0.00004 -0.00001 0.00007 0.00002 0.00000 -0.00001 0.00007 0.00006 0.00003 -0.00007 -0.00004 -0.00014 -0.00006 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00011 0.00011 -0.00003 -0.00009 -0.00008 0.00007 0.00008 0.00059 0.00009 0.00011 0.00018 -0.00015 -0.00013 -0.00042 -0.00007 -0.00028 0.00019 -0.00019 0.00022 -0.00004 0.00001 0.00012 0.00008 -0.00001 -0.00001 -0.00003 -0.00007 -0.00005 -0.00004 0.00006 -0.00004 0.00006 0.00003 0.00001 0.00007 -0.00003 0.00005 -0.00004 0.00002 0.00000 0.00004 0.00003 -0.00001 0.00000 0.00009 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00011 -0.00035 -0.00027 0.00044 0.00014 0.00040 -0.00012 0.00065 0.00005 -0.00010 0.00003 -0.00003 0.00012 -0.00001 0.00000 0.00000 0.00023 0.00003 -0.00017 0.00000 -0.00010 0.00008 0.00011 -0.00009 0.00023 -0.00038 0.00002 -0.00030 -0.00022 -0.00015 0.00002 0.00016 0.00049 0.00021 -0.00027 0.00006 -0.00014 -0.00012 0.00028 -0.00005 -0.00005 0.00010 0.00023 -0.00008 -0.00015 0.00000 -0.00017 0.00017 -0.00001 -0.00003 0.00003 0.00011 0.00010 -0.00022 -0.00017 -0.00006 0.00003 -0.00002 0.00001 0.00022 -0.00007 0.00008 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00007 -0.00001 -0.00005 -0.00008 0.00011 -0.00004 0.00003 -0.00015 0.00012 -0.00005 0.00003 -0.00004 0.00014 0.00006 -0.00013 0.00135 0.00174 -0.00281 -0.00296 -0.00279 -0.00177 -0.00135 0.00282 0.00290 0.00287 0.00060 0.00050 0.00050 -0.00083 -0.00093 -0.00093 -0.00018 -0.00012 -0.00016 0.00114 0.00119 0.00115 0.00097 0.00104 -0.00056 -0.00049 -0.00044 -0.00086 -0.00090 -0.00325 -0.00368 -0.00372 0.00059 0.00089 0.00050 0.00339 0.00369 0.00331 0.00214 0.00268 -0.00093 -0.00039 -0.00036 0.00000 -0.00006 -0.00031 0.00005 -0.00002 -0.00025 0.00011 0.00004 -0.00020 -0.00065 0.00008 -0.00002 -0.00047 0.00026 -0.00024 -0.00069 0.00004 -0.00003 -0.00016 -0.00009 -0.00022 -0.00004 -0.00017 0.00004 -0.00009 0.00061 0.00061 0.00009 0.00009 0.00010 0.00014 0.00021 0.00025 0.00025 0.00007 0.00033 0.00013 -0.00005 0.00021 0.00022 0.00000 0.00022 0.00000 -0.00013 -0.00001 -0.00015 -0.00002 0.00002 0.00008 0.00014 0.00021 -0.00004 0.00004 -0.00009 -0.00001 0.00029 -0.00015 0.00050 0.00007 -0.00002 -0.00009 -0.00008 -0.00016 -0.00002 0.00000 -0.00014 -0.00012 0.00001 -0.00038 0.00038 -0.00001 -0.00037 -0.00039 0.00009 0.00007 3.26117 2.68308 2.81021 2.67598 2.81291 2.78986 2.80900 2.71431 2.81036 2.79916 2.60977 2.91217 2.08634 2.11259 2.91041 2.10824 2.07943 2.07649 2.09628 2.09504 2.08337 2.71069 2.69000 2.83086 2.67613 2.87007 2.70779 2.68242 2.66568 2.06922 2.67049 2.07362 2.63286 2.06589 2.09440 2.08808 2.08605 2.66765 2.07099 2.68111 2.06688 2.66786 2.06977 2.64121 2.06459 2.07996 2.09023 1.83317 1.83363 1.93890 2.06017 2.05677 1.95387 2.17972 2.12734 1.91310 1.90358 1.96045 1.90072 1.89943 1.88559 1.94049 1.92701 1.91467 1.90132 1.90308 1.87596 1.93873 1.92065 1.88336 1.92990 1.89461 1.89527 1.91626 1.90886 1.88614 1.91914 1.94288 1.88989 2.09333 2.10803 2.08086 2.14825 2.08031 2.05346 2.06603 2.12841 2.08747 2.09558 2.09020 2.09497 2.11524 2.08975 2.07805 2.13196 2.06615 2.08468 2.04652 2.11880 2.11685 1.96581 1.93066 1.92854 1.87657 1.86377 1.89564 2.09194 2.08993 2.10126 2.12825 2.06287 2.09185 2.22530 1.92510 2.13260 2.07979 2.09854 2.10472 1.92778 2.23205 2.12329 2.04046 2.12226 2.12038 1.87571 1.90321 1.90418 1.90240 1.90052 1.97528 -3.02564 0.13596 -0.21891 -2.27868 1.83916 -0.14003 3.01360 0.22060 2.28089 -1.83983 -1.00595 -3.08545 1.10786 2.82353 0.74403 -1.34585 1.01501 -1.09743 3.12141 -2.81298 1.35776 -0.70658 -2.71825 0.37586 1.15746 -2.03161 -0.98298 -3.12610 1.09183 2.38119 0.23807 -1.82718 0.96369 -1.14352 3.08585 -2.39280 1.78317 -0.27065 2.77724 -0.41664 -0.12082 2.96849 0.98699 3.12477 -1.08104 3.06826 -1.07715 1.00022 -1.16326 0.97452 3.05189 -0.97471 1.12628 -3.06252 1.15275 -3.02944 -0.93506 -3.08791 -0.98693 1.10746 3.12810 0.04092 0.03325 -3.05393 -3.11442 0.04546 -0.01997 3.13991 2.24246 -0.82438 -0.84895 2.36739 -0.01989 -3.13112 3.06859 -0.04264 -1.58405 0.51652 2.61636 1.61262 -2.57000 -0.47016 -3.06496 0.02871 0.00168 3.09535 3.08505 -0.03416 0.01818 -3.10104 -0.00797 -3.13829 3.11546 -0.01486 -0.00775 -3.13165 3.10317 -0.02073 -3.13507 -0.01565 0.05439 -3.10937 0.02178 -3.13757 -3.13116 -0.00733 -0.02332 3.13243 3.09554 -0.03190 0.00273 3.13316 -3.12012 0.01032 3.13767 -0.01807 0.00932 3.13677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000016 0.008426 0.001788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.327856e-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 R45 R46 R47 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 22 23 24 24 11 20 24 22 24 6 7 10 8 9 11 8 25 26 9 27 28 29 30 31 32 12 14 13 15 17 16 19 18 33 21 34 20 35 36 37 38 21 40 23 39 22 41 23 42 43 44 1.7254 1.4198 1.487 1.416 1.4886 1.4764 1.4867 1.4364 1.4873 1.4812 1.3811 1.5409 1.1041 1.1179 1.5401 1.1156 1.1004 1.0988 1.1093 1.1087 1.1025 1.4345 1.4235 1.4981 1.4161 1.5188 1.4329 1.4194 1.4106 1.095 1.4132 1.0973 1.3932 1.0932 1.1083 1.105 1.1039 1.4116 1.0959 1.4188 1.0937 1.4118 1.0953 1.3977 1.0925 1.1007 1.106 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 20 22 6 6 7 8 8 9 4 4 4 8 8 25 4 4 4 9 9 27 5 5 5 6 6 29 5 5 5 7 7 31 4 4 12 1 1 5 10 10 15 11 11 16 10 10 18 12 12 21 13 13 20 12 12 12 36 36 37 14 14 21 13 13 23 2 2 16 15 15 18 3 3 20 19 19 22 2 2 2 3 3 43 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 24 7 10 10 9 11 11 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 14 14 5 13 13 15 17 17 16 19 19 18 33 33 21 34 34 20 35 35 36 37 38 37 38 38 21 40 40 23 39 39 16 22 22 18 41 41 20 23 23 22 42 42 3 43 44 43 44 44 105.0529 105.0747 111.0657 118.0311 117.8215 111.9553 124.8517 121.8846 109.6185 109.0656 112.327 108.8961 108.8297 108.0368 111.1817 110.3963 109.7004 108.9471 109.0388 107.4902 111.0765 110.039 107.9136 110.5621 108.5746 108.5895 109.8106 109.382 108.0766 109.9573 111.3102 108.2543 119.9268 120.7966 119.2214 123.0936 119.1999 117.6385 118.3775 121.9521 119.5972 120.0552 119.7642 120.0417 121.1944 119.7437 119.0537 122.1529 118.3831 119.4415 117.2503 121.3923 121.2995 112.6424 110.6223 110.4951 107.5203 106.7858 108.5997 119.8635 119.7396 120.3938 121.9366 118.1956 119.8556 127.4999 110.3 122.1904 119.1596 120.2382 120.5944 110.4583 127.8806 121.6577 116.9076 121.6053 121.482 107.4729 109.0442 109.1038 108.9916 108.8886 113.1825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 24 24 20 20 20 24 24 22 22 22 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 14 14 4 4 12 12 1 1 5 5 10 10 17 17 10 10 10 15 15 15 11 11 19 19 11 11 16 16 10 10 33 33 12 12 34 34 13 13 35 35 14 14 40 40 13 13 39 39 2 2 16 16 3 3 20 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 20 20 24 24 24 22 22 24 24 24 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 16 22 3 43 44 20 23 2 43 44 8 25 26 8 25 26 9 27 28 9 27 28 12 14 12 14 6 29 30 6 29 30 7 31 32 7 31 32 1 13 1 13 5 29 30 5 29 30 5 29 30 5 31 32 5 31 32 5 31 32 15 17 15 17 18 33 18 33 16 19 16 19 21 34 21 34 36 37 38 36 37 38 20 35 20 35 23 39 23 39 21 40 21 40 18 41 18 41 2 22 2 22 15 41 15 41 22 42 22 42 3 23 3 23 19 42 19 -173.4335 7.69 -12.3814 -130.3887 105.5358 -7.9218 172.7438 12.4778 130.5192 -105.5787 -57.6712 -176.8119 63.4469 161.8235 42.6828 -77.0585 58.1662 -62.8713 178.853 -161.2371 77.7255 -40.5502 -155.8001 21.4754 66.3498 -116.3746 -56.2955 -179.0629 62.609 136.6184 13.8511 -104.4771 55.1821 -65.5695 176.7771 -137.2916 101.9569 -15.6966 159.0018 -24.0253 -6.8689 170.1041 56.571 179.0359 -61.9356 175.8161 -61.7189 57.3095 -66.6356 55.8294 174.8578 -55.835 64.5686 -175.474 66.0492 -173.5472 -53.5898 -176.9107 -56.5072 63.4503 179.2286 2.3537 1.9101 -174.9648 -178.441 2.6142 -1.1465 179.9088 128.4489 -47.2686 -48.646 135.6365 -1.1452 -179.408 175.8053 -2.4574 -90.7734 29.5905 149.8877 92.3888 -147.2473 -26.9501 -175.6222 1.6448 0.0833 177.3503 176.768 -1.957 1.05 -177.6751 -0.4576 -179.8153 178.4943 -0.8634 -0.4416 -179.4321 177.8034 -1.1872 -179.6428 -0.8879 3.0874 -178.1576 1.2488 -179.7643 -179.3977 -0.4108 -1.3349 179.4751 177.3695 -1.8205 0.1557 179.5386 -178.7911 0.5917 179.7961 -1.0128 0.5287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:17,21,18,15,14,19,23,6,7,8,9,16,24,12,13,10,22,20,11,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44S1OONNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s11;s10;s12;s13;s12;s14;s13;s2s16;s15s18;s3s20;s19s22;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s17;s17;s19;s18;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.936135 0.000000 6.515921 2.373422 0.000000 5.150441 7.086771 8.361938 0.000000 2.646927 5.643600 6.410303 2.873950 0.000000 4.906653 5.727821 6.985194 1.498719 2.485562 0.000000 4.141806 7.247292 8.514410 1.501776 2.484739 2.470620 0.000000 4.053079 5.418344 6.205633 2.466515 1.491002 1.542598 2.910910 0.000000 3.066161 6.997545 7.882921 2.480259 1.491240 2.921332 1.540799 2.480036 0.000000 6.374788 7.844390 9.358227 1.459118 4.270153 2.468229 2.443462 3.793227 3.785329 0.000000 1.662306 4.967587 5.606853 4.097034 1.350833 3.522210 3.521823 2.508807 2.498988 5.407444 0.000000 7.415954 9.205024 10.627435 2.454649 5.287955 3.651242 3.311298 4.805265 4.564400 1.414990 6.521472 0.000000 2.689525 3.706088 4.124758 4.969792 2.455994 3.985771 4.715185 2.926775 3.855156 6.213605 1.483853 7.417294 0.000000 6.803659 7.487414 9.271742 2.511606 4.928406 2.948428 3.265017 4.448357 4.666351 1.404784 5.855099 2.443701 6.483525 0.000000 8.646585 10.090139 11.663950 3.740948 6.600159 4.792001 4.533627 6.082276 5.890648 2.424176 7.784679 1.403932 8.630834 2.792973 0.000000 3.597577 2.481713 3.608669 5.148141 3.245581 3.974501 5.052262 3.383711 4.593434 6.162877 2.494082 7.488625 1.421790 6.125615 8.559618 0.000000 7.479672 9.889325 11.049616 2.871343 5.330309 4.166256 3.553635 4.924333 4.435594 2.541112 6.644287 1.492996 7.646785 3.823504 2.503884 7.979193 0.000000 8.131636 8.565567 10.451767 3.781754 6.317531 4.286853 4.503798 5.805670 5.969828 2.428669 7.239458 2.819001 7.848190 1.395710 2.420208 7.406532 4.311705 0.000000 3.386942 4.131775 3.705098 6.027895 3.390547 5.033964 5.831759 3.741226 4.757742 7.347233 2.488308 8.466096 1.395125 7.725053 9.731442 2.465182 8.534265 9.096719 0.000000 4.744580 1.388847 2.305329 6.323503 4.492354 5.016427 6.372824 4.413480 5.902869 7.281640 3.724756 8.607394 2.367216 7.154955 9.632148 1.374130 9.124199 8.369837 2.759869 0.000000 8.964569 9.811063 11.588501 4.259264 7.038971 5.050868 5.022761 6.504436 6.488313 2.801114 8.097633 2.437017 8.821942 2.418208 1.396196 8.528571 3.795404 1.397752 10.013351 9.531887 0.000000 5.184108 2.307206 1.386974 7.201152 5.075095 5.898732 7.256108 4.999539 6.541420 8.289163 4.237460 9.543614 2.754415 8.319004 10.648930 2.455238 9.893845 9.573841 2.368891 1.429403 10.666080 0.000000 4.661698 3.611652 2.484000 7.108429 4.669179 5.941266 7.062215 4.755591 6.095711 8.351292 3.802460 9.512414 2.453646 8.602225 10.725003 2.894003 9.659057 9.930279 1.414600 2.455096 10.914728 1.376256 0.000000 6.925506 1.466020 1.466557 8.333228 6.730985 6.926052 8.540555 6.454044 8.156147 9.146342 5.994093 10.472898 4.585923 8.843071 11.381381 3.629382 11.084636 9.913884 4.588897 2.280862 11.134091 2.281110 3.632386 0.000000 5.939964 5.984701 7.191609 2.125893 3.446348 1.112933 3.422863 2.183591 3.916295 2.667319 4.463882 3.659784 4.704587 3.066773 4.663798 4.583419 4.213684 4.219585 5.617326 5.415241 4.896557 6.237186 6.357332 7.087107 0.000000 4.786914 5.030400 6.586761 2.194421 2.795530 1.111658 2.790288 2.188389 3.367644 2.824979 3.488394 4.189176 3.795654 2.786156 5.158670 3.437240 4.958640 4.114983 5.008466 4.478623 5.134177 5.563338 5.819945 6.338022 1.790070 0.000000 3.957515 6.825586 8.308599 2.189054 2.811069 2.788873 1.112109 3.374073 2.190058 2.784543 3.507596 3.857063 4.623349 3.122844 4.881898 4.730858 4.405198 4.335601 5.881768 6.065029 5.083092 7.093119 7.052956 8.193552 3.796387 2.649417 0.000000 4.835948 8.346620 9.611889 2.129634 3.442873 3.422809 1.112781 3.900280 2.178994 2.630443 4.461451 3.056476 5.745413 3.579104 4.199801 6.140358 3.103601 4.595538 6.811956 7.472482 4.850592 8.338716 8.087257 9.648349 4.240784 3.802214 1.787398 0.000000 4.315852 4.544794 5.184898 3.439811 2.160349 2.191008 3.927021 1.111061 3.450741 4.636592 2.655406 5.713356 2.457752 5.083614 6.918105 2.761791 5.917672 6.410463 3.123137 3.550405 7.218261 4.044709 3.902907 5.467838 2.532334 2.511028 4.216449 4.962537 0.000000 4.671775 6.326930 6.849209 2.722982 2.122668 2.191353 3.310161 1.116401 2.740280 4.050331 3.235613 4.780237 3.705344 4.955313 6.109301 4.357807 4.590707 6.243973 4.223213 5.283557 6.735526 5.662608 5.233497 7.239441 2.503968 3.111749 4.042876 4.099904 1.790289 0.000000 3.809288 7.746262 8.420025 2.763657 2.120070 3.348911 2.196245 2.752280 1.114510 4.071565 3.215942 4.563896 4.479263 5.181346 5.944869 5.365590 4.081384 6.426584 5.148263 6.597666 6.748522 7.078176 6.485716 8.815475 4.151685 4.061692 3.115501 2.497873 3.759287 2.539581 0.000000 2.531477 7.386448 8.238491 3.453598 2.164812 3.931525 2.189367 3.455942 1.117605 4.617713 2.638793 5.355838 4.118683 5.398883 6.617671 4.930139 5.207251 6.653015 4.980320 6.261220 7.182128 6.872826 6.366037 8.541633 4.974550 4.194559 2.498669 2.535003 4.308024 3.763921 1.793161 0.000000 6.281593 6.522596 8.415243 2.753510 4.590566 2.724434 3.324201 4.171304 4.583639 2.167586 5.321391 3.431760 5.805315 1.088551 3.881457 5.281316 4.705422 2.151431 7.097467 6.269524 3.401644 7.505789 7.897950 7.907978 2.983514 2.165330 2.913416 3.893443 4.647258 4.890527 5.275185 5.262601 0.000000 9.496281 11.132695 12.645328 4.611543 7.442139 5.727809 5.356013 6.928906 6.636334 3.413170 8.670425 2.159059 9.563684 3.882319 1.089374 9.565661 2.699268 3.404423 10.616011 10.644077 2.153329 11.617222 11.634895 12.403848 5.553775 6.182940 5.795252 4.877725 7.794664 6.828051 6.555080 7.335298 4.970774 0.000000 3.719446 2.817027 4.467095 4.682207 3.262505 3.595843 4.553979 3.417853 4.403858 5.525485 2.722562 6.904573 2.196948 5.320119 7.882638 1.086491 7.553478 6.552901 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2.181526 10.152220 10.750671 10.117663 4.547293 4.814196 5.606472 5.853672 6.910881 6.794041 7.421877 7.847530 2.486063 4.341387 7.121604 6.026859 5.938765 5.902644 10.749987 0.000000 10.651397 10.858146 12.882137 5.382217 8.253071 6.206705 6.232173 7.621967 7.652306 3.946037 9.573297 3.462841 10.246225 3.439291 2.180740 9.794450 4.716596 2.183124 11.558073 10.771271 1.095264 12.013986 12.404618 12.289065 5.932595 6.409517 6.418793 5.965588 8.333071 7.698543 7.768950 8.380093 4.336967 2.504209 8.871336 5.233479 5.524719 4.732433 12.018304 2.523531 0.000000 5.249247 4.500682 2.843800 8.351621 5.790998 7.236293 8.212648 5.984958 7.146845 9.674972 4.720808 10.810731 3.475348 10.025539 12.085539 3.980121 10.835568 11.397478 2.198009 3.448351 12.368151 2.177613 1.092523 4.221536 7.631472 7.122766 8.168790 9.188882 5.163693 6.381511 7.496714 7.252657 9.337336 12.965046 5.072813 11.015180 9.959711 11.738875 2.536067 11.789534 13.423055 0.000000 8.124354 2.119195 2.119886 8.692337 7.336554 7.275326 9.019530 6.914682 8.744286 9.539196 6.883020 10.948019 5.469785 9.166313 11.851351 4.440209 11.624702 10.251174 5.455674 3.117202 11.557783 3.115794 4.446986 1.100698 7.302914 6.668731 8.631704 10.113993 5.908857 7.679015 9.402856 9.139865 8.144651 12.913879 4.896995 11.977214 11.039323 12.563251 6.484862 10.174460 12.427102 4.907675 0.000000 7.519717 2.123961 2.122568 8.898912 7.247592 7.608143 8.929417 7.193280 8.587997 9.829247 6.567776 11.224027 5.196136 9.556202 12.190206 4.217590 11.828839 10.698141 5.175357 2.942477 11.972276 2.939202 4.216004 1.106045 7.889838 6.878966 8.391897 9.990115 6.304683 8.078010 9.370749 8.767992 8.559936 13.241321 4.686716 12.014765 11.278779 12.842525 6.177744 10.683622 12.875093 4.697058 1.842111 0.000000 0.3983340 0.1015609 0.0839581 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= 271 271 271 274 275 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89816 LenC2= 14566 LenP2D= 45151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.29D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 269 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1392.29726908801 -1392.38824083333 -0.090971745326 -1392.55459159039 -0.166350757055 -1392.55661907984 -0.002027489454 -1392.59737896648 -0.040759886639 -1392.59867469225 -0.001295725766 -1392.59874701682 -0.000072324572 -1392.59883359803 -0.000086581211 -1392.59884199215 -0.000008394120 -1392.59865833793 0.000183654220 -1392.59866919909 -0.000010861158 -1392.59866621899 0.000002980101 -1392.59866976164 -0.000003542653 -1392.59866985420 -0.000000092560 -1392.59866985557 -0.000000001373 -1392.59866985582 -0.000000000248 -1392.59866985584 -0.000000000015 -1392.59866985583 0.000000000002 -1392.59866986 18 1.387454508409e+03 -7.464373107539e+03 2.583190982102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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. 8.10569943e-01 -1.12742072e+00 1.06477556e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 7 7 6 6 6 6 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 -0.010341615 0.027365864 -0.034068699 0.006350683 -0.012806024 -0.008450007 -0.015733025 -0.003491271 0.008311748 -0.006266772 -0.011071581 -0.012469466 0.020209915 -0.010479635 0.011668344 0.005577715 0.004646016 0.009533725 0.004623843 0.006929727 0.009609719 -0.002892398 0.000228039 0.006434093 0.001564469 0.009360052 -0.001615366 -0.003595523 0.008765574 0.008909900 -0.003625951 -0.001822105 0.008258411 0.002390688 0.000573449 0.001069701 0.012501262 -0.004110424 -0.001828286 -0.007145536 -0.000430290 -0.001072038 0.004920766 0.001061551 0.000836406 0.004382822 0.003656640 0.000148457 -0.005040601 0.009295017 0.009802472 -0.000499452 -0.008928784 -0.005926933 -0.006436606 0.009190284 0.008295734 -0.013236653 0.009518175 0.011286590 0.009273251 -0.006595732 -0.002652108 0.016284767 -0.004907842 -0.011075224 -0.001032100 0.007994314 0.003145723 -0.003871826 -0.005532314 -0.000120267 -0.000920116 0.003518989 -0.003338360 -0.002467544 0.001210199 -0.002612717 -0.001956511 -0.002560319 -0.000040591 -0.004106483 -0.001955526 0.001646407 0.003359938 0.004981079 -0.005303238 0.000974286 -0.003034008 -0.005212492 0.000080994 -0.005049740 -0.002213511 -0.004918201 -0.009064287 0.006871018 -0.004415881 -0.001510731 -0.001387403 0.003938320 0.001751053 0.002440172 0.002833982 -0.001693485 -0.002078445 0.001354816 0.005442682 -0.002483979 -0.002103917 -0.000398195 -0.001933100 0.005665138 -0.001300134 0.000719656 0.001665569 0.001062273 -0.000684710 -0.000359925 -0.004236074 -0.002850872 0.003847726 -0.003007998 -0.000772620 -0.003078107 0.000787823 0.002213206 -0.004347931 -0.006476186 -0.001266379 -0.003408275 -0.006876114 0.000255325 0.034068699 0.007210169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1392.61612014806 -1392.61613677455 -0.000016626485 -1392.61613661019 0.000000164362 -1392.61613686567 -0.000000255482 -1392.61613700053 -0.000000134862 -1392.61613701225 -0.000000011717 -1392.61613701290 -0.000000000649 -1392.61613701306 -0.000000000160 -1392.61613701300 0.000000000055 -1392.61613701 9 1.386650946442e+03 -7.414601213579e+03 2.558614788817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270926 IEndB= 270926 NGot= 402653184 MDV= 402482131 LenX= 402482131 LenY= 402398746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.027825 -18.820713 -18.819806 -14.051997 -14.016541 -10.026170 -9.982100 -9.980347 -9.979912 -9.948506 -9.942910 -9.941495 -9.938769 -9.936950 -9.932680 -9.926806 -9.923983 -9.917331 -9.914303 -9.904094 -9.902816 -9.901951 -9.900208 -9.893313 -7.629641 -5.653075 -5.646801 -5.639992 -1.038069 -0.954455 -0.900757 -0.861276 -0.799644 -0.771685 -0.732277 -0.719585 -0.699727 -0.697697 -0.692108 -0.668138 -0.635374 -0.625555 -0.616250 -0.601601 -0.579022 -0.574511 -0.560255 -0.536168 -0.528074 -0.501433 -0.489250 -0.474752 -0.471116 -0.466434 -0.462681 -0.437242 -0.433454 -0.433298 -0.423046 -0.412617 -0.411421 -0.409616 -0.395668 -0.384469 -0.381622 -0.377816 -0.369071 -0.364184 -0.361994 -0.358324 -0.346819 -0.336682 -0.334840 -0.333047 -0.329642 -0.321888 -0.317767 -0.312199 -0.307451 -0.304840 -0.303135 -0.297638 -0.272344 -0.240241 -0.231371 -0.218286 -0.198241 -0.192643 -0.175506 -0.165435 -0.079065 -0.046742 -0.035522 -0.030973 -0.023128 0.017898 0.043152 0.055165 0.065463 0.067465 0.073055 0.077946 0.086108 0.090350 0.095602 0.097990 0.104125 0.112257 0.114981 0.122306 0.125569 0.129794 0.130652 0.137651 0.139497 0.145916 0.153550 0.156818 0.159569 0.163760 0.168433 0.170850 0.176231 0.176401 0.181818 0.185811 0.191062 0.195529 0.205704 0.210739 0.215461 0.220284 0.227499 0.228321 0.231871 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74104 1.22736 0.97767 1.00883 1.06147 0.89774 1.80872 1.79045 1.79667 0.21009 0.21340 0.21253 0.82079 0.58161 0.65632 0.93622 0.39875 0.70814 1.13242 0.85925 0.95418 0.91015 1.04348 1.05886 1.30227 0.25592 0.29210 0.45924 1.13242 0.85924 0.95486 0.90972 1.16820 1.00496 1.23077 0.38588 0.21433 0.39834 1.15923 0.83098 0.81294 0.78061 0.92494 1.00060 1.13031 0.07130 0.15399 0.32489 1.15924 0.83106 0.82495 0.68486 0.96207 1.02778 1.07080 0.04219 0.17156 0.26586 1.17430 0.81418 0.73120 0.64616 0.82487 0.88537 0.93092 0.07341 0.12164 0.19464 1.17431 0.81414 0.73067 0.65287 0.93214 0.84425 0.86156 0.12858 0.10628 0.13646 1.17429 0.81410 0.73033 0.67363 0.94707 0.83786 0.85851 0.13907 0.10700 0.13705 1.17429 0.81415 0.73366 0.63290 0.80576 0.89272 0.94940 0.05537 0.11278 0.21504 1.17440 0.81395 0.76038 0.36628 0.85030 0.90593 0.80895 -0.09180 -0.06834 0.18986 1.17455 0.81394 0.75874 0.66251 0.84861 0.90491 0.75888 0.17627 0.06695 0.25222 1.17439 0.81395 0.75426 0.39749 0.90819 0.88994 0.78048 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0.24460 0.51120 0.29675 0.51073 0.26675 0.51642 0.24891 0.51238 0.23190 0.51078 0.24423 0.51023 0.26010 0.50329 0.24234 0.51869 0.24177 0.51672 0.25494 0.51131 0.21962 0.50913 0.26673 0.50722 0.24978 0.51074 0.25898 0.51053 0.21939 0.51635 0.25974 0.51609 0.25723 0.51033 0.23545 0.51449 0.24318 0.51390 0.24939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O N N C C C C 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 -0.047780 -0.267882 -0.258733 -0.189800 -0.040356 -0.396679 -0.381263 -0.418933 -0.386066 0.290083 -0.417577 0.301185 0.489196 -0.347312 -0.370918 -0.467919 -0.829561 -0.251923 -0.356760 0.193946 -0.251081 0.172328 -0.327524 -0.203635 0.242652 0.192046 0.222515 0.234670 0.255722 0.244998 0.229666 0.254371 0.239541 0.228342 0.269073 0.224149 0.243001 0.230282 0.270081 0.223917 0.226675 0.254212 0.242337 0.236715 0.00000 4.36639943e-01 -1.35247426e+00 4.62547802e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1098 -3.4376 1.1757 3.7989 -138.6203 -152.0164 -151.0888 17.5635 -1.7090 7.1662 8.6216 -4.7746 -3.8470 17.5635 -1.7090 7.1662 24.6252 -175.2026 1.0413 16.1411 -65.2310 -10.6652 -9.7373 -24.5932 8.8735 -22.6405 -12082.4304 -3242.4976 -489.2172 387.4414 226.7887 360.8929 39.5038 120.5458 -16.3280 -2348.1793 -2303.2507 -623.0278 184.5586 -27.6852 83.8237 0 -1392.616137 5.26E-9 3.241E-5 6.4099254,-3.5497799,-2.8601455,13.0580516,-1.2706201,5.3278736 C01 [X(C19H20N2O2S1)] 0.4366399 -1.3524743 0.4625478 @ -0.000012464 0.000135632 -0.000036210 0.000048786 -0.000029432 -0.000016909 -0.000024178 -0.000040315 0.000008511 -0.000075509 0.000030278 -0.000071286 -0.000059178 -0.000003117 0.000086838 0.000060497 -0.000031862 0.000035313 0.000035929 -0.000071003 0.000057401 -0.000024496 0.000030477 -0.000047218 0.000028476 0.000087844 -0.000006279 0.000041888 0.000023516 0.000013763 0.000036945 -0.000164850 0.000031586 -0.000009713 0.000002595 -0.000001422 0.000058692 0.000022396 -0.000024430 0.000002122 -0.000008303 -0.000020458 0.000013238 -0.000029109 -0.000017644 -0.000022434 0.000010235 0.000039531 -0.000003955 0.000013842 0.000037149 -0.000029253 -0.000020573 -0.000010058 -0.000042191 -0.000008037 0.000026088 -0.000028509 0.000022255 0.000009581 0.000006418 0.000036332 -0.000010260 0.000040610 0.000016412 -0.000014436 0.000014994 0.000001346 -0.000000381 -0.000023775 0.000048250 0.000036355 0.000009014 -0.000003118 -0.000015995 -0.000002502 0.000006606 -0.000005929 -0.000010856 0.000008939 -0.000017528 -0.000006024 0.000001508 0.000002159 -0.000000413 0.000007529 0.000004611 0.000018503 -0.000010164 -0.000014224 -0.000003430 -0.000031713 0.000011302 -0.000018556 -0.000018006 0.000008450 -0.000021832 0.000005476 0.000001383 0.000004691 0.000002177 -0.000001642 0.000001310 -0.000010137 -0.000006380 -0.000001994 -0.000003345 -0.000013248 -0.000007550 -0.000011699 -0.000013582 0.000013521 -0.000006053 -0.000012499 0.000005796 0.000000424 0.000008935 0.000002153 -0.000002085 -0.000018904 0.000002975 -0.000006034 -0.000010600 0.000000883 0.000009607 0.000013256 -0.000009666 -0.000008375 -0.000016255 -0.000008960 -0.000006345 -0.000008435 320.2804999999998 AuxInfo=1/0/N:17,21,18,15,14,19,23,6,7,8,9,16,24,12,13,10,22,20,11,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44S1OONNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s11;s10;s12;s13;s12;s14;s13;s2s16;s15s18;s3s20;s19s22;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s17;s17;s19;s18;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000256559 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:17,21,18,15,14,19,23,6,7,8,9,16,24,12,13,10,22,20,11,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44S1OONNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s11;s10;s12;s13;s12;s14;s13;s2s16;s15s18;s3s20;s19s22;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s17;s17;s19;s18;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1312.inp" -scrdir="/scratch/" chk=000256559-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 000256559 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 32 16 16 14 14 12 12 12 12 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 31.9720718 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 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 2 2 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 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| 0.000155 0.000034 0.034149 0.014013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.789620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.7193812763 288 668 288 90 90 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:17,21,18,15,14,19,23,6,7,8,9,16,24,12,13,10,22,20,11,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44S1OONNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s11;s10;s12;s13;s12;s14;s13;s2s16;s15s18;s3s20;s19s22;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s17;s17;s19;s18;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.334146 0.000000 6.694245 2.399278 0.000000 5.407170 6.855627 8.440426 0.000000 2.736229 5.459473 6.468292 2.888980 0.000000 5.201952 5.523037 7.100634 1.476396 2.497001 0.000000 4.448313 7.031240 8.535891 1.486682 2.472193 2.442919 0.000000 4.116145 5.212414 6.330681 2.466159 1.487327 1.540937 2.875631 0.000000 3.115458 6.802493 7.919400 2.497310 1.481152 2.915085 1.540056 2.460335 0.000000 6.780315 7.762747 9.533819 1.436390 4.314715 2.497237 2.503347 3.786009 3.807067 0.000000 1.725427 5.055272 5.699428 4.245119 1.381133 3.705926 3.665936 2.543114 2.502484 5.654683 0.000000 7.515454 9.163600 10.866985 2.485308 5.246117 3.781311 3.172059 4.857025 4.412701 1.434456 6.600010 0.000000 2.782673 3.774981 4.203881 5.068624 2.463997 4.126755 4.781048 2.975488 3.847338 6.417134 1.498052 7.537930 0.000000 7.657464 7.503583 9.475280 2.486585 5.123322 2.898573 3.581395 4.412374 4.903261 1.423453 6.378980 2.465262 6.883849 0.000000 8.889873 10.128283 11.956679 3.765569 6.603162 4.914927 4.484393 6.131858 5.803166 2.448262 7.953449 1.416120 8.826840 2.802727 0.000000 3.934191 2.522953 3.646214 5.008915 3.031332 3.857046 4.919601 3.156481 4.406763 6.190104 2.539189 7.468667 1.432895 6.363971 8.634865 0.000000 7.137076 9.801504 11.280002 2.955586 5.175542 4.357932 3.216155 5.019549 4.080379 2.582667 6.476204 1.518761 7.611500 3.872535 2.537033 7.823955 0.000000 9.015783 8.679376 10.724895 3.782099 6.514914 4.292338 4.795164 5.796063 6.190192 2.469036 7.779693 2.854827 8.286938 1.410635 2.435918 7.717363 4.370869 0.000000 3.246067 4.186789 3.760467 6.336335 3.640862 5.375621 6.066651 4.072269 4.962444 7.709407 2.523921 8.785759 1.419437 8.203168 10.099519 2.470720 8.752109 9.605751 0.000000 5.039571 1.419778 2.322827 6.236998 4.379313 4.960843 6.271459 4.313864 5.786741 7.336300 3.791670 8.668326 2.412992 7.339145 9.771571 1.393248 9.106933 8.633574 2.781464 0.000000 9.571223 9.934081 11.912145 4.287006 7.158811 5.139983 5.165916 6.543067 6.574262 2.850816 8.482551 2.476392 9.171770 2.442453 1.413182 8.761654 3.852726 1.411610 10.480986 9.775615 0.000000 5.308984 2.323724 1.415972 7.293859 5.127311 6.029788 7.290304 5.122185 6.572546 8.478462 4.298713 9.760267 2.802625 8.578618 10.922062 2.455603 10.066314 9.895782 2.400271 1.411778 11.001403 0.000000 4.587518 3.649028 2.527617 7.369310 4.865053 6.237192 7.237806 5.054304 6.260292 8.674473 3.841427 9.844178 2.481608 8.992773 11.101392 2.887615 9.938531 10.364654 1.418790 2.453134 11.352265 1.397677 0.000000 7.209384 1.487042 1.488606 8.263185 6.667830 6.904028 8.425483 6.445693 8.065971 9.204207 6.082823 10.598805 4.661712 8.947105 11.575525 3.671796 11.194544 10.107364 4.644772 2.307315 11.374845 2.305931 3.675821 0.000000 6.162823 5.768084 7.329578 2.112726 3.439478 1.104064 3.395294 2.166883 3.898730 2.657397 4.595367 3.900747 4.821341 2.752438 4.856004 4.451625 4.628031 4.012434 5.954350 5.356598 4.923248 6.384280 6.672788 7.093108 0.000000 5.266538 4.819298 6.651106 2.164148 2.796075 1.117929 2.764574 2.176292 3.356719 2.953992 3.767575 4.348043 3.986081 2.980174 5.358062 3.385761 5.096057 4.350144 5.324586 4.432414 5.380109 5.659689 6.065587 6.268290 1.798068 0.000000 4.477718 6.573919 8.245088 2.147279 2.764394 2.732631 1.115593 3.302475 2.175321 2.936635 3.723418 3.778624 4.694827 3.661844 4.924694 4.614852 4.085779 4.855447 6.060358 5.932557 5.388393 7.056536 7.146630 7.996503 3.745459 2.582141 0.000000 5.050798 8.114067 9.615542 2.126975 3.418098 3.395494 1.100388 3.867636 2.165237 2.660436 4.547369 2.810140 5.775987 3.886679 4.067522 5.990589 2.562446 4.882395 7.016020 7.352821 4.957598 8.352702 8.240675 9.511515 4.222084 3.768442 1.786977 0.000000 4.368530 4.337522 5.333012 3.423825 2.130639 2.184338 3.875106 1.098836 3.410809 4.638429 2.667818 5.807355 2.500906 5.023913 7.012303 2.499835 6.072691 6.390391 3.466853 3.443897 7.279193 4.189542 4.230001 5.486559 2.519891 2.487719 4.119261 4.911555 0.000000 4.515566 6.124398 7.015145 2.715861 2.111327 2.166585 3.259930 1.109319 2.709707 3.953098 3.138431 4.788961 3.687685 4.752423 6.080783 4.102081 4.728351 6.055661 4.546386 5.178173 6.635545 5.808598 5.565992 7.267617 2.466007 3.086608 3.967006 4.060455 1.793099 0.000000 3.586233 7.561336 8.507491 2.792335 2.124363 3.349009 2.183235 2.754666 1.108683 4.018323 3.102672 4.370134 4.435801 5.262506 5.782159 5.153967 3.730882 6.482815 5.368404 6.487833 6.707639 7.147193 6.697834 8.772147 4.141442 4.057511 3.096147 2.481592 3.747066 2.534606 0.000000 2.555038 7.149180 8.175937 3.457657 2.103020 3.897243 2.195762 3.398470 1.102498 4.664950 2.573686 5.169887 4.030824 5.742111 6.520258 4.707657 4.731383 6.988209 5.062427 6.083110 7.326242 6.804267 6.406618 8.361275 4.931929 4.146372 2.487031 2.543698 4.219299 3.710892 1.791766 0.000000 7.419830 6.523609 8.567789 2.717349 4.882576 2.566462 3.780494 4.095050 4.963086 2.184419 6.021401 3.458929 6.312811 1.094958 3.897573 5.616796 4.761149 2.165413 7.626432 6.478085 3.428540 7.755164 8.291840 7.958105 2.382251 2.333379 3.667619 4.341093 4.503853 4.623712 5.462357 5.795462 0.000000 9.558179 11.179335 12.961738 4.645585 7.394271 5.879472 5.224199 6.994179 6.462027 3.438510 8.740040 2.164906 9.702453 3.899804 1.097303 9.601200 2.711656 3.429046 10.946760 10.772530 2.173842 11.892037 12.002207 12.624151 5.834754 6.383922 5.733535 4.632270 7.921038 6.840158 6.320548 7.113621 4.994700 0.000000 4.209838 2.832558 4.494054 4.312717 2.860233 3.214194 4.246136 2.934493 4.053079 5.379844 2.776683 6.698817 2.209113 5.459385 7.799257 1.093201 7.189347 6.786703 3.468659 2.172272 7.856045 3.448594 3.980363 4.210081 3.882206 2.520435 3.800759 5.317871 2.524086 4.011230 4.919412 4.409896 4.691216 8.791310 0.000000 6.884836 10.058128 11.542209 3.360749 5.257055 4.824334 3.120607 5.404103 3.965679 3.142593 6.458625 2.197944 7.710438 4.430949 3.108488 7.981821 1.108292 4.944687 8.866749 9.319948 4.410938 10.284797 10.114408 11.461042 5.296807 5.430622 3.879908 2.175726 6.490499 5.226305 3.712112 4.374424 5.276104 3.174603 7.330503 0.000000 6.415843 9.260953 10.568034 2.605538 4.434660 3.862373 2.910858 4.245820 3.420769 2.734052 5.720184 2.170189 6.852411 4.112295 3.394986 7.190589 1.104967 4.866482 7.906825 8.466942 4.587376 9.327066 9.107714 10.599776 4.153750 4.746861 3.950277 2.502006 5.301336 3.805189 2.875603 4.177322 4.834922 3.695151 6.676472 1.785104 0.000000 8.093355 10.793771 12.236314 3.960793 6.169760 5.296365 4.313285 5.932710 5.085699 3.439025 7.465164 2.167765 8.597413 4.584680 2.664555 8.841032 1.103886 4.831452 9.687331 10.103414 4.049057 11.031250 10.872640 12.173459 5.421502 6.086643 5.187776 3.633408 6.962650 5.511346 4.601379 5.721159 5.549400 2.427300 8.231915 1.775814 1.793771 0.000000 2.943725 5.279601 4.685953 6.684610 3.873561 5.892415 6.303994 4.469586 5.012253 8.102898 2.701203 9.053508 2.162900 8.752540 10.416671 3.449440 8.835484 10.161312 1.093744 3.874373 10.928498 3.399037 2.180426 5.682069 6.506643 5.988542 6.418677 7.154310 4.042345 4.743506 5.256675 5.005209 8.282494 11.190666 4.359091 8.901388 7.933689 9.725382 0.000000 9.747482 8.727192 10.860038 4.658429 7.238603 4.924719 5.678253 6.453797 7.057650 3.456857 8.440270 3.950690 8.797548 2.173630 3.434634 8.073769 5.466410 1.095914 10.109450 8.857664 2.181526 10.152220 10.750670 10.117662 4.547292 4.814196 5.606472 5.853672 6.910881 6.794041 7.421876 7.847530 2.486063 4.341387 7.121603 6.026858 5.938765 5.902644 10.749987 0.000000 10.651397 10.858145 12.882137 5.382217 8.253071 6.206704 6.232172 7.621967 7.652306 3.946036 9.573297 3.462840 10.246224 3.439291 2.180740 9.794450 4.716596 2.183123 11.558073 10.771272 1.095263 12.013986 12.404617 12.289064 5.932594 6.409517 6.418793 5.965588 8.333071 7.698543 7.768949 8.380093 4.336967 2.504209 8.871336 5.233478 5.524719 4.732433 12.018304 2.523530 0.000000 5.249247 4.500682 2.843799 8.351621 5.790999 7.236293 8.212648 5.984958 7.146845 9.674972 4.720808 10.810731 3.475348 10.025538 12.085538 3.980120 10.835567 11.397478 2.198008 3.448351 12.368151 2.177612 1.092524 4.221536 7.631472 7.122766 8.168790 9.188882 5.163692 6.381511 7.496714 7.252657 9.337336 12.965045 5.072812 11.015179 9.959711 11.738875 2.536067 11.789533 13.423054 0.000000 8.124354 2.119195 2.119886 8.692337 7.336554 7.275326 9.019530 6.914681 8.744286 9.539196 6.883019 10.948019 5.469784 9.166313 11.851351 4.440209 11.624702 10.251174 5.455673 3.117202 11.557783 3.115794 4.446986 1.100698 7.302914 6.668731 8.631704 10.113993 5.908857 7.679015 9.402856 9.139865 8.144651 12.913879 4.896994 11.977214 11.039323 12.563251 6.484862 10.174459 12.427101 4.907675 0.000000 7.519716 2.123961 2.122568 8.898912 7.247593 7.608143 8.929417 7.193280 8.587997 9.829248 6.567776 11.224027 5.196135 9.556202 12.190206 4.217589 11.828839 10.698142 5.175356 2.942476 11.972276 2.939201 4.216003 1.106045 7.889839 6.878966 8.391898 9.990114 6.304683 8.078010 9.370749 8.767992 8.559936 13.241321 4.686716 12.014765 11.278779 12.842525 6.177744 10.683622 12.875093 4.697058 1.842111 0.000000 C19H20N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:17,21,18,15,14,19,23,6,7,8,9,16,24,12,13,10,22,20,11,4,5,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:44S1OONNCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s1s5;s10;s11;s10;s12;s13;s12;s14;s13;s2s16;s15s18;s3s20;s19s22;s2s3;s6;s6;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s17;s17;s19;s18;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3983340 0.1015609 0.0839581 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= 17766 NPrTT= 89816 LenC2= 14566 LenP2D= 45151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.29D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1392.33093585802 -1392.43467197275 -0.103736114735 -1392.57744566395 -0.142773691191 -1392.58270606081 -0.005260396870 -1392.61247384577 -0.029767784955 -1392.61566520979 -0.003191364019 -1392.61616226094 -0.000497051156 -1392.61622382037 -0.000061559420 -1392.61623547243 -0.000011652066 -1392.61608033589 0.000155136542 -1392.61608911672 -0.000008780835 -1392.61608462792 0.000004488802 -1392.61608985043 -0.000005222506 -1392.61609001663 -0.000000166205 -1392.61609002330 -0.000000006670 -1392.61609002371 -0.000000000402 -1392.61609002372 -0.000000000015 -1392.61609002377 -0.000000000048 -1392.61609002 18 1.386651150854e+03 -7.414601633554e+03 2.558615011400e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271402 IEndB= 271402 NGot= 402653184 MDV= 402481655 LenX= 402481655 LenY= 402398270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652452 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= 710000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 7.41D+02 1.26D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.49D+02 3.06D+00. 132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.53D+00 9.73D-02. 132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.57D-03 3.52D-03. 93 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.32D-07 4.47D-05. 9 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.67D-11 4.08D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.93D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.589 6.138 283.850 -5.777 4.607 138.855 560.226 7.545 604.613 -19.200 1.450 255.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7039.700S 2018-02-24T00:51:37.000+01:00 -88.02782 -18.82071 -18.81981 -14.05199 -14.01653 -10.02617 -9.98210 -9.98035 -9.97991 -9.94850 -9.94290 -9.94149 -9.93877 -9.93695 -9.93268 -9.92681 -9.92398 -9.91733 -9.91430 -9.90409 -9.90282 -9.90195 -9.90021 -9.89331 -7.62964 -5.65307 -5.64680 -5.63999 -1.03807 -0.95445 -0.90075 -0.86128 -0.79965 -0.77168 -0.73228 -0.71958 -0.69973 -0.69770 -0.69211 -0.66814 -0.63537 -0.62555 -0.61625 -0.60160 -0.57902 -0.57451 -0.56025 -0.53617 -0.52807 -0.50143 -0.48925 -0.47475 -0.47112 -0.46643 -0.46268 -0.43724 -0.43345 -0.43330 -0.42304 -0.41262 -0.41142 -0.40962 -0.39567 -0.38447 -0.38162 -0.37782 -0.36907 -0.36418 -0.36199 -0.35832 -0.34682 -0.33668 -0.33484 -0.33305 -0.32964 -0.32189 -0.31777 -0.31220 -0.30745 -0.30484 -0.30313 -0.29764 -0.27234 -0.24024 -0.23137 -0.21829 -0.19824 -0.19264 -0.17551 -0.16543 -0.07907 -0.04674 -0.03552 -0.03098 -0.02313 0.01790 0.04316 0.05516 0.06547 0.06747 0.07306 0.07795 0.08611 0.09035 0.09560 0.09799 0.10413 0.11226 0.11498 0.12231 0.12557 0.12980 0.13065 0.13765 0.13950 0.14591 0.15355 0.15682 0.15957 0.16376 0.16843 0.17085 0.17623 0.17641 0.18182 0.18581 0.19107 0.19553 0.20571 0.21074 0.21546 0.22028 0.22751 0.22833 0.23187 0.23805 0.24557 0.24615 0.26047 0.26684 0.27320 0.27782 0.27961 0.28564 0.29383 0.30122 0.30168 0.31209 0.31478 0.32284 0.32800 0.33394 0.34261 0.34847 0.35128 0.35680 0.35820 0.36534 0.36942 0.37100 0.37300 0.37641 0.38446 0.38655 0.39530 0.39575 0.40128 0.40157 0.40905 0.41924 0.41986 0.42376 0.42504 0.43190 0.43724 0.44475 0.45203 0.46258 0.46983 0.47554 0.47716 0.49683 0.50961 0.51641 0.52230 0.52878 0.54380 0.54608 0.55980 0.58063 0.59758 0.60420 0.60841 0.61494 0.62593 0.63188 0.63401 0.64137 0.65310 0.66889 0.67258 0.68622 0.69937 0.72200 0.74211 0.75064 0.76097 0.76564 0.77544 0.79087 0.80618 0.82369 0.82868 0.83251 0.85303 0.87501 0.88134 0.90888 0.92394 0.93432 0.93605 0.94461 0.95699 0.96609 0.97629 0.98296 1.00925 1.01876 1.01974 1.03728 1.04631 1.05873 1.07295 1.08310 1.09547 1.10142 1.10990 1.13124 1.13686 1.14741 1.15218 1.17283 1.17905 1.18755 1.19587 1.19903 1.21423 1.24323 1.24951 1.27126 1.32163 1.34971 1.37027 1.42960 1.46554 1.47861 1.53576 1.58087 1.72793 1.74635 5.15727 5.21116 5.22199 7.47635 22.27459 22.31216 22.44647 22.49720 22.51383 22.54462 22.55503 22.56283 22.57862 22.58458 22.61599 22.63247 22.64446 22.65669 22.67229 22.69722 22.69953 22.76979 22.78784 31.48890 31.57976 41.51842 41.53403 191.72147 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S O O N N C C C C 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 -0.047837 -0.267888 -0.258744 -0.189806 -0.040377 -0.396548 -0.381388 -0.419034 -0.385949 0.290170 -0.417458 0.301161 0.489222 -0.347302 -0.370926 -0.467939 -0.829532 -0.251931 -0.356768 0.193917 -0.251091 0.172365 -0.327543 -0.203608 0.242627 0.192002 0.222514 0.234682 0.255736 0.244998 0.229628 0.254350 0.239534 0.228351 0.269076 0.224140 0.242988 0.230279 0.270075 0.223917 0.226679 0.254221 0.242329 0.236708 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 S O O N N C C C C C C C C C C C C C C C C C C C -0.047837 -0.267888 -0.258744 -0.189806 -0.040377 0.038082 0.075808 0.081700 0.098029 0.290170 -0.417458 0.301161 0.489222 -0.107768 -0.142575 -0.198863 -0.132125 -0.028014 -0.086694 0.193917 -0.024412 0.172365 -0.073322 0.275430 0.00000 4.45724017e-01 -1.33940418e+00 4.91054998e-01 3.43588680e+02 6.13836088e+00 2.83850088e+02 -5.77655237e+00 4.60687210e+00 1.38854992e+02 -10.5372 -3.7744 -0.0016 -0.0013 -0.0002 5.2041 20.6132 31.4772 39.9117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2442 31.4535 39.9099 46.1906 75.7320 83.7711 86.0192 97.7461 152.4176 164.5767 191.1529 198.2149 213.2437 226.7975 244.1027 255.5434 271.6279 311.0436 319.0079 344.6671 362.5820 401.7352 404.8879 422.3554 445.8281 451.0205 464.3904 479.4294 529.1171 549.3711 552.9765 569.0459 596.7511 630.7467 633.2211 666.4555 682.6467 697.9433 722.8292 724.0244 760.4655 776.3440 789.4126 802.0348 822.4053 838.8371 839.9309 854.4283 870.0420 882.5531 923.9667 931.2612 942.3003 945.9516 971.1134 975.3781 982.0183 1007.7897 1024.1753 1042.9042 1043.6571 1046.9702 1053.1978 1061.5217 1070.4716 1089.8470 1115.8130 1126.9590 1132.6500 1142.9635 1173.7626 1179.1618 1194.0769 1201.8234 1211.1530 1219.8037 1234.3153 1257.5126 1267.0297 1277.6533 1290.7638 1329.7685 1334.6551 1342.1534 1357.4698 1360.8770 1364.6354 1374.2514 1378.1259 1392.3541 1422.5979 1432.7360 1442.5963 1457.1774 1459.8329 1462.3533 1466.9963 1468.5957 1473.6701 1485.0322 1488.7726 1491.8562 1582.7260 1601.3145 1609.0496 1621.6721 2873.2389 2905.8511 2964.6161 2975.9134 2981.7483 3004.1658 3044.2873 3055.7331 3074.3842 3082.4446 3094.6514 3110.1052 3111.4374 3116.2908 3127.8134 3145.5479 3162.3038 3162.4633 3168.8280 3186.3265 5.4901 4.3388 5.9329 5.9992 3.7091 4.4726 3.4931 3.1306 4.2897 5.1867 5.7369 1.0278 7.2128 5.1010 4.9287 3.6002 3.2915 2.7154 3.0608 3.7614 5.5610 2.2136 4.2631 3.0574 3.3267 2.8823 3.2419 3.4429 5.9047 3.6829 5.1988 6.5962 6.1337 3.3321 4.3762 5.5185 8.2847 3.4820 2.9881 3.0722 1.5408 6.6807 4.6566 4.8591 1.5770 1.6935 4.5191 1.3831 3.6953 1.5207 3.5370 1.5083 1.7922 1.6366 5.6070 1.3230 1.5571 2.3785 2.7555 1.5703 1.7573 2.2947 2.0914 4.2195 1.4899 2.3617 1.8991 1.0733 1.4031 3.5910 1.1259 2.1400 1.1148 2.1419 2.2600 2.0469 1.8268 1.7059 1.4121 2.6229 1.4878 1.3126 1.7305 1.4309 1.4952 1.5196 1.9443 3.1679 2.4283 1.2506 2.6615 2.0668 4.7662 1.1100 1.1151 1.1632 1.4217 1.0728 1.7446 1.2659 1.5344 1.5041 6.4410 7.8998 6.0697 8.4471 1.0701 1.0725 1.0402 1.0688 1.0652 1.0600 1.0925 1.0901 1.0974 1.0994 1.0888 1.1115 1.0933 1.0871 1.0876 1.0931 1.1006 1.0895 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