Gaussian 09 GINC-KIMIK2024 CBGUSER 000210667 EM64L-G09RevD.01 20-Nov-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 341.73009999999977 0 1 AuxInfo=1/0/N:11,9,10,22,23,20,21,15,16,18,19,13,24,17,7,12,8,14,1,5,6,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:44ClS1ONN2NC3C3CCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s2s6s13;s6;s6;s4;s3s15;s3s16;s17;s17;s20;s21;s1s22s23;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2672.inp" -scrdir="/scratch/" chk=000210667.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 000210667 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 35 32 16 14 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 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 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 3 0 0 2 2 2 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 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 19 5 8 17 12 14 15 16 8 9 12 10 11 25 26 11 27 28 29 30 13 14 31 32 18 33 34 19 35 36 20 21 37 38 39 40 22 41 23 42 24 43 24 44 1.7221 1.6714 1.443 1.441 1.3767 1.3921 1.4361 1.3771 1.351 1.4915 1.4905 1.4085 1.483 1.4186 1.4856 1.5621 1.1051 1.1076 1.5642 1.1046 1.1053 1.1013 1.1013 1.4868 1.5074 1.1146 1.122 1.5371 1.1137 1.1181 1.5387 1.1127 1.1148 1.4071 1.4093 1.1046 1.1051 1.1049 1.1048 1.3958 1.0899 1.3939 1.094 1.3971 1.0912 1.3986 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|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 A84 A85 A86 18 5 5 8 4 14 14 15 8 8 9 4 4 7 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 5 5 7 12 12 12 14 14 31 2 2 6 6 6 6 18 18 33 6 6 6 19 19 35 4 4 20 3 3 3 15 15 37 3 3 3 16 16 39 17 17 22 17 17 23 20 20 24 21 21 24 1 1 22 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 8 17 17 12 15 16 16 9 12 12 7 10 10 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 7 13 13 14 31 32 31 32 32 6 13 13 18 33 34 33 34 34 19 35 36 35 36 36 20 21 21 15 37 38 37 38 38 16 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 22 23 23 113.0381 110.0209 120.6871 129.2783 107.2429 122.7296 124.6311 111.7156 111.6137 106.2511 142.135 107.1901 139.4511 113.3508 103.6263 112.0647 111.7692 111.7002 111.7939 106.0399 102.5033 112.572 112.2445 111.0758 111.3378 107.1707 108.8985 110.2882 110.2787 110.1917 110.2485 106.926 109.2949 122.1695 128.5348 110.9325 111.2544 108.7309 111.8052 109.4239 104.4449 121.23 118.2071 120.5158 109.062 108.2014 111.7769 110.7579 110.4805 106.526 109.0696 112.0677 108.2414 110.3415 110.183 106.8942 119.3924 119.7857 120.8219 110.6696 109.2269 102.3395 111.9807 112.0498 110.1406 110.1912 102.5437 109.5747 112.1206 111.8837 110.1246 119.4689 120.876 119.6527 119.4962 120.1129 120.3907 119.1709 120.3287 120.4999 119.1507 120.379 120.4701 119.0538 119.0573 121.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D119 D120 D121 D122 D123 D124 D125 D126 19 19 19 18 18 18 8 17 5 5 17 17 5 5 8 8 4 4 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 9 9 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 7 7 7 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 5 5 5 7 7 7 12 12 31 31 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 4 4 21 21 4 4 20 20 17 17 41 41 17 17 42 42 20 20 43 43 21 21 44 44 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 18 18 18 19 19 19 5 5 8 8 8 8 17 17 17 17 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 15 37 38 16 39 40 12 12 7 10 7 10 20 21 20 21 7 13 2 13 2 13 18 33 34 18 33 34 19 35 36 19 35 36 4 10 4 10 11 25 26 11 25 26 5 13 5 13 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 14 31 32 14 31 32 2 6 2 6 2 6 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 1 23 1 23 1 22 1 22 58.255 -65.4732 177.8098 -58.5594 -178.0873 64.9627 -0.037 -178.8071 -0.0236 -178.8527 178.61 -0.2191 -157.3299 22.662 24.163 -155.8451 0.0834 179.792 -7.8072 174.7322 -175.8855 6.6539 -112.9694 126.4767 9.4886 56.4884 -64.0655 178.9464 112.1713 -10.3094 -127.941 -57.0479 -179.5287 62.8398 -179.7971 -0.6262 0.0726 179.2436 0.8683 121.4512 -119.6732 -178.9281 -58.3452 60.5304 -0.0973 -179.7819 179.7054 0.0208 178.8534 -61.7353 59.2911 0.0718 119.4831 -119.4905 -0.8071 120.2249 -121.9033 -121.6365 -0.6045 117.2672 119.7177 -119.2503 -1.3786 0.4704 -120.6207 121.5852 -119.9816 118.9274 1.1332 120.6637 -0.4274 -118.2215 108.5822 -16.5532 -131.042 -71.7694 163.0951 48.6063 102.0117 -80.4523 -133.1634 44.3725 -17.9517 159.5842 -55.568 66.5614 -169.0984 63.4045 -174.4662 -50.1259 -178.802 -56.6726 67.6676 56.5109 170.0438 -65.6573 -179.977 -66.4441 57.8548 -62.1704 51.3625 175.6614 -179.4158 1.15 0.5924 -178.8418 179.6656 -0.473 -0.3426 179.5188 -0.3838 179.8604 179.0574 -0.6983 -0.1093 -179.952 -179.9703 0.187 -179.9841 -0.0679 -0.2288 179.6874 -179.7663 0.3175 0.0763 -179.8399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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= 18528 NPrTT= 92368 LenC2= 15685 LenP2D= 48284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00213 0.00318 0.00537 0.00587 0.00910 0.01020 0.01118 0.01207 0.01429 0.01472 0.01643 0.01753 0.01839 0.01998 0.02062 0.02073 0.02112 0.02116 0.02128 0.02136 0.02144 0.02727 0.03075 0.03196 0.03284 0.03429 0.04308 0.04397 0.04997 0.05065 0.05118 0.05303 0.05456 0.05722 0.05809 0.05991 0.05992 0.06203 0.06362 0.06615 0.07281 0.07520 0.07934 0.08236 0.08820 0.08897 0.09011 0.09111 0.09211 0.10086 0.10873 0.10984 0.11597 0.11795 0.13269 0.13481 0.15911 0.15983 0.16004 0.16029 0.16461 0.16867 0.19094 0.21871 0.21951 0.22104 0.23016 0.23335 0.23694 0.23913 0.24541 0.24970 0.25000 0.25174 0.25652 0.25876 0.26742 0.27194 0.27548 0.27731 0.28972 0.30138 0.31464 0.31696 0.31861 0.31917 0.32106 0.32205 0.32245 0.32309 0.32456 0.32660 0.32857 0.33110 0.33130 0.33168 0.33176 0.33209 0.33232 0.33266 0.33550 0.33644 0.34252 0.34396 0.34553 0.34651 0.34750 0.35026 0.36920 0.38112 0.38935 0.39980 0.40350 0.40817 0.41712 0.43724 0.44091 0.44987 0.45633 0.46073 0.47544 0.48251 0.50467 0.52321 0.68988 RFO step: Lambda=-2.68089845D-08. 1 2 3 0.00207054 0.00000121 0.00000000 0.00000058 0.00000009 0.00000009 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 A84 A85 A86 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 D119 D120 D121 D122 D123 D124 D125 D126 3.44523 3.26156 2.78545 2.77664 2.67145 2.62556 2.69469 2.59384 2.59420 2.80632 2.81215 2.63445 2.85474 2.70013 2.85117 2.97701 2.08551 2.09140 2.98081 2.09569 2.08849 2.08823 2.08557 2.85802 2.90437 2.08952 2.08085 2.91069 2.09287 2.08591 2.92108 2.07639 2.09415 2.67926 2.67944 2.09940 2.08235 2.08261 2.09967 2.66582 2.06412 2.66258 2.06315 2.65930 2.06655 2.66263 2.06679 1.91833 1.92579 2.07856 2.27840 1.83555 2.13381 2.19668 1.95195 1.94230 1.85160 2.48903 1.87979 2.42172 1.98163 1.77988 1.98390 1.93864 1.95551 1.95364 1.85498 1.76103 1.94673 1.99248 1.94184 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-0.00019 -0.00015 -0.00015 -0.00011 0.00008 0.00003 0.00009 0.00007 0.00002 0.00008 0.00009 0.00004 0.00011 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00008 0.00004 0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00005 -0.00006 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 3.44532 3.26160 2.78546 2.77669 2.67145 2.62559 2.69467 2.59379 2.59415 2.80635 2.81215 2.63442 2.85476 2.70014 2.85118 2.97698 2.08551 2.09139 2.98082 2.09568 2.08849 2.08823 2.08558 2.85799 2.90447 2.08950 2.08085 2.91075 2.09285 2.08590 2.92106 2.07637 2.09415 2.67926 2.67946 2.09940 2.08235 2.08261 2.09964 2.66583 2.06413 2.66258 2.06315 2.65929 2.06654 2.66262 2.06678 1.91831 1.92579 2.07859 2.27839 1.83555 2.13387 2.19668 1.95189 1.94230 1.85161 2.48902 1.87978 2.42173 1.98162 1.77987 1.98391 1.93860 1.95555 1.95359 1.85502 1.76101 1.94679 1.99240 1.94186 1.94707 1.87496 1.87916 1.90283 1.95948 1.89474 1.94925 1.87720 1.93200 2.09051 2.26068 1.96946 1.90541 1.90940 1.94622 1.85069 1.87972 2.15865 2.07234 2.05212 1.91806 1.89046 1.88762 1.91413 1.94291 1.90974 1.91177 1.94438 1.89063 1.89637 1.90940 1.91112 2.10570 2.08489 2.09258 1.94155 1.91864 1.84243 1.91637 1.93194 1.91166 1.94861 1.84487 1.92481 1.92682 1.90870 1.90909 2.09638 2.10990 2.07682 2.09578 2.07542 2.11197 2.08015 2.10065 2.10236 2.08142 2.10008 2.10168 2.08064 2.08253 2.12001 1.01511 -1.11138 3.11158 -1.01378 -3.10946 1.11200 -0.00977 -3.12350 0.00938 3.13863 3.11893 -0.03500 -2.94144 0.19593 0.23453 -2.91128 0.00647 -3.13618 0.01589 -3.13811 -3.08073 0.04845 -2.12401 2.06835 0.00020 0.97833 -1.11250 3.10253 2.13112 0.03253 -2.07054 -0.96951 -3.06810 1.11201 3.11808 -0.01463 -0.00508 -3.13780 0.23799 2.34623 -1.84599 -2.93276 -0.82452 1.26644 -0.00100 -3.14139 -3.11431 0.02848 2.93955 -1.28012 0.84922 -0.21487 1.84864 -2.30520 -0.36558 1.68680 -2.51811 -2.49344 -0.44105 1.63722 1.70780 -2.52301 -0.44473 0.35353 -1.70409 2.51229 -1.71356 2.51201 0.44520 2.47606 0.41844 -1.64836 1.94556 -0.22893 -2.28190 -1.19732 2.91138 0.85840 1.75155 -1.37827 -2.37962 0.77375 -0.33835 2.81502 -0.99571 1.13211 -3.03836 1.08065 -3.07472 -0.96200 -3.08656 -0.95875 1.15398 0.98719 3.03403 -1.14785 3.11482 -1.12152 0.97978 -1.08273 0.96411 3.06542 -3.13506 0.02045 0.01078 -3.11690 3.13925 0.00196 -0.00654 3.13936 -0.00694 -3.14054 3.12100 -0.01260 -0.00144 -3.13713 3.13576 0.00007 -3.14102 -0.00115 -0.00742 3.13245 -3.13797 0.00535 -0.00229 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.008250 0.002070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.009290e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 14 18 19 5 8 17 12 14 15 16 8 9 12 10 11 25 26 11 27 28 29 30 13 14 31 32 18 33 34 19 35 36 20 21 37 38 39 40 22 41 23 42 24 43 24 44 1.8231 1.7259 1.474 1.4693 1.4137 1.3894 1.426 1.3726 1.3728 1.485 1.4881 1.3941 1.5107 1.4288 1.5088 1.5754 1.1036 1.1067 1.5774 1.109 1.1052 1.105 1.1036 1.5124 1.5369 1.1057 1.1011 1.5403 1.1075 1.1038 1.5458 1.0988 1.1082 1.4178 1.4179 1.111 1.1019 1.1021 1.1111 1.4107 1.0923 1.409 1.0918 1.4072 1.0936 1.409 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 18 5 5 8 4 14 14 15 8 8 9 4 4 7 7 7 7 11 11 25 8 8 8 11 11 27 9 9 9 10 10 29 5 5 7 12 12 12 14 14 31 2 2 6 6 6 6 18 18 33 6 6 6 19 19 35 4 4 20 3 3 3 15 15 37 3 3 3 16 16 39 17 17 22 17 17 23 20 20 24 21 21 24 1 1 22 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 8 17 17 12 15 16 16 9 12 12 7 10 10 11 25 26 25 26 26 11 27 28 27 28 28 10 29 30 29 30 30 7 13 13 14 31 32 31 32 32 6 13 13 18 33 34 33 34 34 19 35 36 35 36 36 20 21 21 15 37 38 37 38 38 16 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 22 23 23 109.9124 110.3399 119.0928 130.5429 105.169 122.2582 125.8608 111.8387 111.2857 106.089 142.6108 107.7038 138.7541 113.5389 101.9797 113.669 111.076 112.0426 111.9355 106.2826 100.8995 111.5394 114.1607 111.2594 111.5603 107.426 107.6682 109.0225 112.2694 108.5603 111.6848 107.5563 110.6952 119.764 129.5408 112.8487 109.1612 109.4035 111.5125 106.0365 107.6991 123.6818 118.7369 117.5777 109.8999 108.3171 108.1506 109.6751 111.3189 109.4156 109.5355 111.4045 108.326 108.6559 109.4006 109.497 120.6498 119.4528 119.8969 111.2449 109.929 105.5646 109.8002 110.6909 109.5285 111.6506 105.7049 110.2832 110.3971 109.3586 109.3814 120.1128 120.8879 118.9946 120.0787 118.9134 121.0075 119.1855 120.3581 120.4548 119.2579 120.3251 120.4161 119.2131 119.3214 121.4654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D118 D119 D120 D121 D122 D123 D124 D125 19 19 19 18 18 18 8 17 5 5 17 17 5 5 8 8 4 4 15 15 16 16 14 14 14 16 16 16 14 14 14 15 15 15 9 9 12 12 8 8 8 12 12 12 8 8 9 9 4 4 4 7 7 7 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 5 5 5 7 7 7 12 12 31 31 32 32 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 4 4 21 21 4 4 20 20 17 17 41 41 17 17 42 42 20 20 43 43 21 21 44 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 18 18 18 19 19 19 5 5 8 8 8 8 17 17 17 17 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 15 37 38 16 39 40 12 12 7 10 7 10 20 21 20 21 7 13 2 13 2 13 18 33 34 18 33 34 19 35 36 19 35 36 4 10 4 10 11 25 26 11 25 26 5 13 5 13 11 27 28 11 27 28 10 29 30 10 29 30 10 29 30 9 29 30 9 29 30 9 29 30 14 31 32 14 31 32 2 6 2 6 2 6 3 37 38 3 37 38 3 37 38 3 39 40 3 39 40 3 39 40 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 1 23 1 23 1 22 1 58.1557 -63.6842 178.2754 -58.0815 -178.1566 63.7161 -0.5593 -178.9484 0.5485 179.8166 178.6961 -2.0358 -168.51 11.2485 13.4778 -166.7637 0.3596 -179.7038 0.923 -179.7759 -176.5135 2.7876 -121.7141 118.4832 -0.0079 56.0479 -63.7548 177.754 122.1228 1.881 -118.6146 -55.5419 -175.7837 63.7207 178.6326 -0.8411 -0.3085 -179.7821 13.6349 134.425 -105.7734 -168.0408 -47.2507 72.5509 -0.039 -179.9676 -178.414 1.6574 168.4545 -73.3177 48.6831 -12.306 105.9218 -132.0774 -20.942 96.6503 -144.2739 -142.8573 -25.2651 93.8107 97.858 -144.5498 -25.4739 20.2502 -97.641 143.9385 -98.1811 143.9277 25.5071 141.8687 23.9775 -94.4431 111.5602 -13.0286 -130.6495 -68.5168 166.8945 49.2736 100.3782 -78.9585 -136.3281 44.3351 -19.3718 161.2914 -57.0428 64.872 -174.0803 61.9299 -176.1554 -55.1076 -176.8383 -54.9235 66.1242 56.5574 173.8356 -65.7723 178.4623 -64.2595 56.1326 -62.041 55.2372 175.6293 -179.6231 1.1729 0.6195 -178.5846 179.8627 0.1073 -0.3768 179.8677 -0.3979 -179.94 178.8212 -0.7209 -0.0817 -179.7429 179.6685 0.0074 -179.9674 -0.0667 -0.4258 179.475 -179.7924 0.3069 -0.1315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.73009999999977 AuxInfo=1/0/N:11,9,10,22,23,20,21,15,16,18,19,13,24,17,7,12,8,14,1,5,6,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:44ClS1ONN2NC3C3CCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s2s6s13;s6;s6;s4;s3s15;s3s16;s17;s17;s20;s21;s1s22s23;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.415401 0.000000 9.232558 5.054804 0.000000 5.927193 5.643762 5.489881 0.000000 6.739136 4.831834 4.901182 1.376668 0.000000 9.871515 2.638242 2.841982 4.802529 3.764149 0.000000 8.130016 3.885442 5.571644 2.254073 2.280324 4.102005 0.000000 6.889191 5.207406 5.881520 1.392149 2.268388 4.994408 1.408465 0.000000 9.275755 3.841758 6.401722 3.596597 3.761965 4.866888 1.482973 2.392013 0.000000 7.234831 6.046780 6.892554 2.699626 3.749326 6.197439 2.418550 1.485577 2.543623 0.000000 8.789748 5.323102 7.183433 3.771092 4.442518 6.122483 2.393953 2.379067 1.562137 1.564238 0.000000 8.018301 3.598608 4.939455 2.217122 1.377123 3.189120 1.418582 2.261512 2.744665 3.627979 3.812172 0.000000 9.235049 2.728972 4.934347 3.641729 2.507480 2.483096 2.617448 3.718678 3.524684 5.003416 4.893776 1.486827 0.000000 10.038126 1.671363 4.033736 4.483173 3.463640 1.351050 3.270941 4.423182 3.870781 5.572160 5.283594 2.466636 1.507384 0.000000 10.831469 3.034519 2.451738 5.965538 5.086302 1.491462 5.173924 6.035025 5.694587 7.068825 6.876264 4.504265 3.879238 2.495748 0.000000 8.814514 4.054072 2.444316 4.414040 3.331915 1.490536 4.458049 5.005436 5.550678 6.339935 6.623184 3.338483 2.968015 2.517115 2.468043 0.000000 4.491133 7.016228 6.079279 1.436092 2.444487 5.880333 3.663631 2.555747 4.921315 3.433241 4.804448 3.583600 4.923426 5.758042 6.990537 5.203090 0.000000 10.228064 4.071773 1.443020 5.819127 5.220396 2.466728 5.324707 5.894185 5.860458 6.784581 6.758604 4.870072 4.696491 3.480119 1.537143 2.878149 6.669334 0.000000 8.119217 4.856491 1.441018 4.253304 3.578802 2.467362 4.641246 4.853995 5.714155 6.030768 6.496460 3.840234 3.992340 3.492016 2.884467 1.538684 4.812741 2.405488 0.000000 3.988911 7.875609 6.651726 2.454715 3.686142 6.839027 4.383047 3.049859 5.388163 3.344434 4.876426 4.648190 6.069264 6.753296 7.783725 6.221190 1.407063 7.230919 5.555547 0.000000 3.988014 7.695510 6.498950 2.461525 2.878116 6.285249 4.655195 3.764023 6.023940 4.764003 6.075783 4.209727 5.314842 6.270226 7.481670 5.363090 1.409267 7.274345 5.132162 2.449050 0.000000 2.693407 9.211072 7.542483 3.730328 4.842944 7.995771 5.761547 4.431372 6.772132 4.626941 6.183613 5.933437 7.308557 8.014667 8.915810 7.214986 2.420868 8.283395 6.463893 1.395839 2.815845 0.000000 2.694678 9.055249 7.403615 3.733609 4.259660 7.524937 5.969543 4.948280 7.286177 5.735317 7.165209 5.595532 6.694509 7.610043 8.649842 6.487217 2.421435 8.316842 6.100069 2.816523 1.393893 2.443911 0.000000 1.722086 9.718120 7.869428 4.205122 5.051862 8.279686 6.413481 5.196310 7.587595 5.659574 7.192077 6.308266 7.556813 8.370177 9.288638 7.314064 2.769051 8.761197 6.688349 2.408626 2.407971 1.397143 1.398617 0.000000 9.954141 3.916119 7.209269 4.271751 4.283766 5.328992 2.156810 3.163008 1.105132 3.313032 2.222215 3.159056 3.644903 4.150969 6.224509 6.103561 5.604843 6.610793 6.490310 6.176915 6.586454 7.536285 7.874252 8.269099 0.000000 9.963280 3.211918 5.967189 4.263794 4.284247 4.492877 2.155089 3.150677 1.107627 3.302629 2.225286 3.164996 3.663023 3.560211 5.070614 5.390065 5.602458 5.219362 5.512989 6.032352 6.717750 7.423471 7.987703 8.274719 1.767653 0.000000 7.004301 6.549053 6.740966 3.129012 4.275119 6.499265 3.178223 2.164932 3.295059 1.104629 2.215799 4.296923 5.683460 6.059190 7.208955 6.570201 3.589364 6.689695 6.003341 3.127583 4.992561 4.318754 5.810131 5.515781 4.201561 3.797309 0.000000 6.953705 6.933222 7.860520 3.113250 4.257468 7.105074 3.175490 2.161412 3.302834 1.105264 2.219600 4.285548 5.670387 6.428254 8.068240 7.162692 3.557702 7.828459 6.905729 3.359037 4.780439 4.471159 5.616735 5.469065 3.821731 4.202171 1.778394 0.000000 9.257641 5.980429 8.244540 4.482138 5.163734 7.010737 3.146849 3.135878 2.201412 2.202032 1.101307 4.521231 5.528772 6.055441 7.818163 7.541241 5.439914 7.797133 7.515397 5.490406 6.647594 6.722989 7.695492 7.709395 2.352662 2.951292 2.940157 2.346551 0.000000 9.293663 5.544251 7.197814 4.497418 5.184878 6.409034 3.158576 3.143251 2.201259 2.202728 1.101264 4.540762 5.552155 5.674830 6.942234 6.992403 5.462543 6.667297 6.707072 5.351973 6.803393 6.621268 7.838049 7.741603 2.937234 2.355183 2.342696 2.940127 1.769705 0.000000 9.105995 3.560502 5.103020 3.969297 2.646190 2.739041 3.494953 4.379574 4.555090 5.770424 5.846652 2.157412 1.114577 2.182348 4.206286 2.800688 5.054353 5.098480 4.046911 6.331771 5.144079 7.451434 6.472619 7.493046 4.635913 4.765224 6.444109 6.343914 6.452195 6.559701 0.000000 9.941592 2.730444 5.968763 4.266570 3.282192 3.371943 2.873830 4.113134 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4.093424 2.564052 1.103817 3.402927 7.685364 2.197060 3.868094 8.607059 8.133056 9.805448 9.387911 10.141278 5.814704 4.946196 7.341636 8.374298 7.804924 7.342867 4.561203 4.592244 1.804912 0.000000 8.164314 4.416275 3.426620 3.664325 2.441669 2.148324 3.965712 4.408534 5.242124 5.848400 6.308043 2.697740 2.486473 2.695045 3.423525 1.098778 4.404194 3.869933 2.164102 5.663370 4.313701 6.629388 5.516441 6.551309 5.684075 5.322438 6.112959 6.578094 6.892378 7.105955 2.082980 3.556440 3.740782 4.238962 0.000000 9.476857 4.740244 2.766033 5.415972 4.239714 2.116508 5.512135 6.079119 6.600980 7.451690 7.803877 4.308445 3.673845 3.230967 2.725806 1.108177 6.084365 3.294062 2.180703 7.277893 5.884330 8.157057 6.937042 7.993018 6.977649 6.461828 7.599418 8.260504 8.457106 8.496417 3.215232 4.628201 2.517874 3.722422 1.802266 0.000000 10.265542 4.046602 2.126787 5.597792 5.162441 2.769344 4.940982 5.491433 5.307223 6.233485 6.345689 4.716868 4.705508 3.548130 2.183106 3.308033 6.490534 1.110956 2.693909 7.127212 7.085060 8.219155 8.178145 8.679594 5.958435 4.566094 5.921920 7.286116 7.327507 6.539567 5.223787 5.507335 3.097907 2.507443 4.098298 3.989559 0.000000 11.459030 4.912740 2.063632 7.151856 6.531205 3.435945 6.588637 7.196841 6.988319 8.021892 8.115671 6.147305 5.819644 4.498927 2.187711 3.867086 7.961824 1.101933 3.334720 8.673173 8.348521 9.664989 9.369722 9.970890 7.526778 6.235552 7.714974 9.064097 9.071362 8.307466 6.130765 6.611445 2.494344 2.587490 4.899371 4.076701 1.807462 0.000000 7.786061 6.050237 2.061586 4.742344 4.109165 3.436164 5.517240 5.550901 6.689166 6.741398 7.505988 4.649539 4.823583 4.542537 3.858180 2.188929 4.987761 3.337167 1.102068 5.877064 4.850697 6.551275 5.642779 6.434837 7.405076 6.515295 6.596631 7.483608 8.306269 8.096775 4.609438 5.922277 4.065605 4.897872 2.534027 2.491783 3.682060 4.114175 0.000000 7.897137 4.895914 2.127295 3.727953 3.312088 2.770455 4.065055 4.170300 5.067780 5.230434 5.871772 3.522941 3.961476 3.582449 3.304389 2.182332 4.323450 2.698309 1.111099 5.103127 4.701366 6.068723 5.730020 6.327177 5.865345 4.798655 5.033462 6.097233 6.753240 6.377308 4.164887 5.007663 3.984480 4.101137 2.469636 3.095941 2.504259 3.684710 1.806049 0.000000 4.956940 7.927991 7.341655 2.721006 4.112080 7.123956 4.175356 2.794376 4.923672 2.600040 4.176398 4.770825 6.270059 6.960958 8.113715 6.706764 2.189357 7.690625 6.226325 1.092287 3.450231 2.162628 3.922860 3.415714 5.854572 5.395032 2.442449 2.374108 4.626720 4.692741 6.645242 6.823488 8.970843 8.544880 6.087794 7.691912 6.988965 8.637148 6.309366 5.260903 0.000000 4.979435 7.250391 6.255502 2.662319 2.444301 5.609981 4.589455 4.033207 6.076301 5.294179 6.364907 3.792866 4.633574 5.685028 6.912003 4.607020 2.167785 6.996568 4.793504 3.436404 1.091771 3.923944 2.182215 3.429729 6.638930 6.647905 5.704996 5.423571 6.647852 7.322783 4.215907 5.369210 7.326034 7.656868 3.610662 5.150627 6.898951 8.040921 4.505689 4.539072 4.344802 0.000000 2.924173 10.207038 8.781365 4.645685 5.868772 9.017427 6.522604 5.152482 7.393306 5.049392 6.608770 6.852159 8.285488 9.049904 9.995331 8.285395 3.444312 9.441359 7.652416 2.178373 3.925874 1.093570 3.445668 2.176293 8.287146 7.875298 4.839817 4.571979 6.924218 7.081917 8.425543 8.915953 10.728487 10.586386 7.618265 9.118526 8.864227 10.337719 7.393999 6.841993 2.492905 5.017502 0.000000 2.927771 9.712772 7.899316 4.630016 4.869120 7.892072 6.818108 5.936735 8.229749 6.856962 8.192040 6.234109 7.151642 8.130290 9.060214 6.711837 3.442660 8.893439 6.545118 3.924454 2.176578 3.445259 1.093696 2.177572 8.884993 8.802725 7.085584 6.702787 8.434866 9.062509 6.701754 7.885601 9.408471 9.899068 5.846230 7.117083 8.802699 9.851772 5.929784 6.310304 5.016491 2.523628 4.345265 0.000000 0.3165083 0.1047956 0.0873950 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. 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 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= 18528 NPrTT= 92368 LenC2= 15569 LenP2D= 47836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.48D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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 -1793.72868509135 -1793.78360029398 -0.054915202631 -1793.99450791119 -0.210907617205 -1793.96483290658 0.029675004606 -1794.05963182361 -0.094798917029 -1794.06429739594 -0.004665572334 -1794.06455248674 -0.000255090796 -1794.06467806279 -0.000125576049 -1794.06469309684 -0.000015034052 -1794.06450891140 0.000184185442 -1794.06451509723 -0.000006185828 -1794.06450903328 0.000006063952 -1794.06451760446 -0.000008571183 -1794.06451784206 -0.000000237597 -1794.06451784581 -0.000000003751 -1794.06451784621 -0.000000000408 -1794.06451784634 -0.000000000126 -1794.06451784633 0.000000000012 -1794.06451785 18 1.787951364741e+03 -8.826779813277e+03 2.940128483922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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. -7.63963132e-01 1.10413750e-01 -2.95241038e-01 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 17 16 8 7 7 7 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 -0.043113623 -0.019851640 -0.002975182 0.025718755 0.030700224 -0.010643133 -0.001706721 -0.018984641 -0.009101143 -0.007551843 0.011585050 -0.012477754 0.012252677 -0.016356024 0.020262094 -0.007883197 -0.020581402 -0.005831759 -0.018399204 -0.008419759 -0.003614404 0.016631831 -0.004956251 0.008636389 0.013495695 0.007223220 -0.001721742 -0.010916981 0.002859395 -0.005449336 0.000505094 0.006829594 -0.003988084 -0.021098795 0.000296173 -0.004102877 -0.002487801 0.001645481 0.025872915 0.004824346 0.000349922 0.009105948 0.012683620 0.001392723 -0.000570704 -0.004529922 -0.000250118 0.012101221 0.014728596 0.005856095 0.002717656 0.007031908 -0.005271713 -0.003597809 -0.006170565 -0.007636410 0.003445190 0.004250409 0.004415436 -0.002460454 0.010219125 0.000571858 0.006449866 -0.002406140 0.002870093 -0.006213562 -0.000874058 -0.003610936 0.004868099 0.021292533 0.009724616 0.001439030 0.000912959 0.000694715 -0.000168413 -0.000289207 0.000839545 0.001534703 -0.001142218 0.000666016 -0.002011249 -0.001971343 0.000270679 -0.001047587 -0.000751017 0.001508712 -0.000221066 0.000021531 0.000595224 -0.001560801 -0.002060462 0.000500512 -0.005482630 0.000915931 -0.010274455 -0.009410365 -0.005119092 0.000779568 -0.002088577 -0.010938656 -0.001757012 0.005643616 0.005170417 0.000284762 -0.007650834 -0.000822377 0.002267204 -0.004671355 0.002118025 0.006092889 -0.000377147 0.004158798 0.006764079 0.000487831 -0.003288541 0.005011373 0.004993725 -0.002907843 0.004350170 0.003333404 0.000858920 0.000708291 -0.001186693 0.001026596 0.001447493 -0.001971799 -0.001353682 -0.000303464 -0.001238817 -0.001034476 -0.000847286 0.000943590 0.043113623 0.009132414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1794.08290859485 -1794.08292833455 -0.000019739696 -1794.08292817575 0.000000158801 -1794.08292841434 -0.000000238592 -1794.08292844864 -0.000000034295 -1794.08292845619 -0.000000007558 -1794.08292845657 -0.000000000377 -1794.08292845672 -0.000000000147 -1794.08292845666 0.000000000056 -1794.08292846 9 1.787150433668e+03 -8.759812626354e+03 2.906985077979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 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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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74383 1.22402 0.97459 1.01037 1.08799 0.92825 1.78555 1.79895 1.80303 0.22870 0.22789 0.22746 0.70390 0.87189 0.92507 0.63849 0.90181 0.97329 0.74103 1.22738 0.97734 1.00950 1.05742 0.89683 1.79617 1.79881 1.80111 0.21232 0.21183 0.21177 0.65621 0.69167 0.71501 0.58811 0.66663 0.81087 1.13243 0.85934 0.95057 0.90041 1.03776 1.12265 1.24056 0.22888 0.35923 0.40812 1.15924 0.83091 0.82949 0.75879 0.98163 1.03025 1.04487 0.14671 0.22833 0.27216 1.16001 0.82997 0.89626 0.86819 0.85072 1.04317 0.93746 0.02264 0.28255 0.24380 1.15924 0.83106 0.82802 0.67457 1.00248 0.97421 1.08435 0.14965 0.02365 0.30750 1.17431 0.81381 0.74575 0.47108 0.88537 0.87873 0.85536 0.02032 0.05120 0.08032 1.17433 0.81400 0.75693 0.31378 0.90734 0.82243 0.85783 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0.81407 0.75239 0.55128 0.91339 0.83075 0.87986 0.11639 0.15562 0.19804 1.17437 0.81407 0.75210 0.53605 0.90987 0.83008 0.87820 0.10048 0.09088 0.12685 1.17438 0.81408 0.75332 0.53024 0.88842 0.85440 0.87291 -0.01261 0.20027 0.11218 1.17449 0.81400 0.74942 0.65116 0.77067 0.85247 0.91338 -0.00580 0.12210 0.07710 0.51202 0.24610 0.51105 0.24759 0.51084 0.25787 0.51206 0.24524 0.51476 0.25364 0.51495 0.25979 0.50845 0.25422 0.50612 0.21938 0.51080 0.25800 0.50002 0.24304 0.50939 0.21737 0.51142 0.25401 0.51183 0.28242 0.51458 0.25861 0.51445 0.25974 0.51146 0.28256 0.51670 0.22698 0.50893 0.19941 0.51128 0.23330 0.51110 0.23118 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 Cl S O N N N 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 -0.055098 -0.070034 -0.239951 -0.282386 -0.134764 -0.034741 0.023744 0.211427 -0.513732 -0.495249 -0.449227 0.147986 -0.570489 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-0.000001351 0.000004152 -0.000000019 -0.000000812 0.000006846 0.000001978 0.000004744 0.000007053 0.000011069 -0.000002841 -0.000003615 0.000008790 -0.000007090 -0.000001124 0.000004678 -0.000001218 0.000002106 0.000008862 0.000000802 -0.000001649 0.000002018 -0.000003824 -0.000002126 0.000001830 0.000004488 0.000004134 0.000004807 0.000001050 0.000001965 0.000001767 0.000005401 -0.000003519 -0.000005037 0.000011649 -0.000007014 0.000001195 0.000002189 0.000003718 -0.000006673 -0.000001019 0.000000972 -0.000003133 0.000003833 -0.000000465 -0.000004759 0.000000740 -0.000003274 -0.000009803 341.73009999999977 AuxInfo=1/0/N:11,9,10,22,23,20,21,15,16,18,19,13,24,17,7,12,8,14,1,5,6,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:44ClS1ONN2NC3C3CCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s2s6s13;s6;s6;s4;s3s15;s3s16;s17;s17;s20;s21;s1s22s23;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000210667 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.73009999999977 0 1 AuxInfo=1/0/N:11,9,10,22,23,20,21,15,16,18,19,13,24,17,7,12,8,14,1,5,6,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:44ClS1ONN2NC3C3CCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s2s6s13;s6;s6;s4;s3s15;s3s16;s17;s17;s20;s21;s1s22s23;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22309.inp" -scrdir="/scratch/" chk=000210667-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 000210667 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 35 32 16 14 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 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 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 3 0 0 2 2 2 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| 0.000213 0.000062 0.062390 0.025933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.947624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2271.5941923662 296 680 296 95 95 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 0 341.73009999999977 AuxInfo=1/0/N:11,9,10,22,23,20,21,15,16,18,19,13,24,17,7,12,8,14,1,5,6,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:44ClS1ONN2NC3C3CCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s2s6s13;s6;s6;s4;s3s15;s3s16;s17;s17;s20;s21;s1s22s23;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.652841 0.000000 9.591810 5.257104 0.000000 6.057291 5.760204 5.807431 0.000000 6.849243 4.937128 5.166796 1.413669 0.000000 9.993219 2.737051 2.899251 4.843496 3.791722 0.000000 8.263478 3.989166 5.847526 2.247645 2.304736 4.133638 0.000000 7.046184 5.310861 6.198333 1.389388 2.300930 5.023166 1.394089 0.000000 9.440435 3.922018 6.654613 3.612700 3.813550 4.894703 1.510666 2.398881 0.000000 7.415187 6.158454 7.219091 2.712767 3.804586 6.234905 2.428976 1.508772 2.545249 0.000000 8.945177 5.486239 7.658149 3.761734 4.468674 6.253755 2.398298 2.380026 1.575367 1.577377 0.000000 8.122507 3.703895 5.181578 2.213135 1.372599 3.223292 1.428846 2.255912 2.784548 3.649761 3.818634 0.000000 9.328735 2.809228 5.078536 3.658474 2.496490 2.490031 2.660907 3.741185 3.600692 5.056211 4.936076 1.512397 0.000000 10.214732 1.725944 4.176032 4.566051 3.528934 1.372792 3.345201 4.495606 3.937922 5.658172 5.416821 2.540602 1.536929 0.000000 11.036473 3.127866 2.488063 6.082824 5.166284 1.485039 5.278180 6.153577 5.791794 7.205663 7.147388 4.583431 3.889903 2.503217 0.000000 8.916208 4.150445 2.494851 4.452559 3.354141 1.488124 4.478899 5.027301 5.572022 6.368717 6.732475 3.362338 2.960869 2.548056 2.462522 0.000000 4.631385 7.123374 6.390249 1.425969 2.447889 5.904765 3.650254 2.557234 4.932014 3.452060 4.795872 3.562395 4.914931 5.824540 7.097249 5.225291 0.000000 10.568230 4.225403 1.473997 6.079265 5.430523 2.476876 5.558679 6.162874 6.073470 7.069824 7.212949 5.064631 4.798461 3.568143 1.540273 2.887800 6.923108 0.000000 8.383040 5.017467 1.469334 4.492031 3.795420 2.478369 4.828590 5.069607 5.874211 6.238494 6.816361 4.023913 4.102712 3.602139 2.879321 1.545770 5.037345 2.409747 0.000000 4.108337 8.078161 7.175992 2.470806 3.743046 6.992039 4.399300 3.067858 5.411736 3.341386 4.883619 4.675144 6.119434 6.919381 8.063740 6.375985 1.417804 7.694287 5.947462 0.000000 4.109537 7.727528 6.572388 2.456046 2.820925 6.176971 4.646958 3.786213 6.056735 4.830414 6.091036 4.159504 5.251233 6.242589 7.414515 5.228343 1.417899 7.317268 5.148134 2.454514 0.000000 2.794368 9.414648 8.035981 3.758298 4.893004 8.134519 5.792777 4.472445 6.817783 4.662496 6.218463 5.962643 7.352967 8.173262 9.180026 7.350996 2.450943 8.724512 6.821898 1.410693 2.832339 0.000000 2.797330 9.112628 7.496422 3.746727 4.226624 7.441269 5.981529 4.991617 7.339258 5.822933 7.205553 5.565159 6.645068 7.605386 8.610720 6.376205 2.449118 8.388985 6.132082 2.830782 1.408974 2.456745 0.000000 1.823139 9.858058 8.167644 4.234166 5.067755 8.315105 6.444475 5.249862 7.648389 5.737261 7.242886 6.314950 7.560031 8.455273 9.409573 7.335800 2.808249 9.024424 6.888916 2.430327 2.431263 1.407242 1.409002 0.000000 10.241184 3.741769 7.316381 4.364177 4.358344 5.210939 2.199692 3.255411 1.103605 3.442219 2.237116 3.182078 3.641988 4.047466 6.123386 6.029143 5.712313 6.635789 6.556734 6.287508 6.734165 7.680835 8.049825 8.445540 0.000000 9.981301 3.502597 6.162841 4.195595 4.317755 4.592555 2.170111 3.051888 1.106720 3.134242 2.238127 3.247655 3.864542 3.756768 5.237610 5.433787 5.501263 5.413383 5.604169 5.936159 6.632618 7.336812 7.909334 8.197565 1.768520 0.000000 7.383514 6.495271 6.961912 3.182099 4.317871 6.399725 3.087897 2.175973 3.130936 1.108991 2.233055 4.241985 5.632064 6.005662 7.202610 6.500717 3.728460 6.836652 6.113009 3.358459 5.139846 4.594557 6.020197 5.780017 4.148045 3.373283 0.000000 6.994314 7.133940 8.149700 3.109812 4.337472 7.181025 3.273733 2.205173 3.434611 1.105179 2.234007 4.379195 5.815416 6.586091 8.222930 7.204781 3.500997 8.096228 7.088060 3.134587 4.837992 4.294599 5.660017 5.420109 4.165847 4.148643 1.784762 0.000000 9.188208 6.019382 8.572568 4.208511 4.889138 6.953347 2.948088 2.934063 2.199482 2.195197 1.105043 4.259365 5.309580 5.992320 7.944460 7.421985 5.173962 8.142140 7.650275 5.271972 6.396412 6.542257 7.478788 7.524732 2.392929 3.067622 3.057842 2.374785 0.000000 9.603954 5.907861 8.050384 4.676007 5.423209 6.837411 3.316684 3.295179 2.239988 2.234419 1.103637 4.741940 5.786328 6.050021 7.553852 7.411494 5.634823 7.499158 7.363835 5.542268 6.985231 6.825906 8.041709 7.956906 2.832979 2.449019 2.430184 2.826632 1.781820 0.000000 9.117409 3.644967 5.153790 3.936467 2.573428 2.719189 3.507552 4.360979 4.616520 5.786539 5.848627 2.146569 1.105725 2.197988 4.164127 2.747438 4.987477 5.119138 4.080639 6.315012 5.016354 7.422505 6.351248 7.421097 4.664139 4.934875 6.371880 6.448793 6.165230 6.756398 0.000000 10.040176 2.742685 6.077817 4.283027 3.265324 3.342733 2.927737 4.144169 3.534700 5.306927 4.906865 2.146248 1.101140 2.123605 4.609231 4.005399 5.585588 5.644504 5.179097 6.743615 5.976125 8.008898 7.372186 8.263553 3.241575 3.912406 6.012372 6.005559 5.097343 5.758089 1.781982 0.000000 11.535208 3.853759 2.759654 6.847293 5.809876 2.113211 6.192490 7.058393 6.790734 8.193398 8.171595 5.336140 4.471756 3.193844 1.107499 2.724927 7.784417 2.178913 3.284372 8.824820 7.929652 9.871418 9.075123 9.969370 7.060101 6.293102 8.220353 9.180595 8.928392 8.622817 4.510236 5.170024 0.000000 11.821595 2.510402 3.448889 6.546477 5.686416 2.108325 5.373120 6.397591 5.607598 7.321451 7.029480 4.866978 4.093425 2.564052 1.103816 3.402927 7.685364 2.197061 3.868095 8.607059 8.133057 9.805448 9.387911 10.141278 5.814704 4.946197 7.341636 8.374299 7.804924 7.342868 4.561203 4.592244 1.804912 0.000000 8.164315 4.416274 3.426620 3.664325 2.441668 2.148324 3.965711 4.408534 5.242124 5.848400 6.308042 2.697740 2.486473 2.695044 3.423525 1.098778 4.404194 3.869933 2.164102 5.663370 4.313702 6.629388 5.516441 6.551309 5.684075 5.322438 6.112958 6.578094 6.892378 7.105955 2.082979 3.556440 3.740782 4.238962 0.000000 9.476857 4.740244 2.766032 5.415972 4.239714 2.116508 5.512135 6.079119 6.600980 7.451690 7.803877 4.308445 3.673846 3.230967 2.725807 1.108177 6.084365 3.294062 2.180703 7.277893 5.884329 8.157057 6.937041 7.993017 6.977649 6.461829 7.599417 8.260504 8.457107 8.496418 3.215232 4.628202 2.517874 3.722423 1.802266 0.000000 10.265541 4.046602 2.126787 5.597792 5.162440 2.769344 4.940982 5.491433 5.307223 6.233486 6.345689 4.716868 4.705509 3.548129 2.183106 3.308032 6.490534 1.110956 2.693908 7.127211 7.085060 8.219154 8.178144 8.679593 5.958435 4.566094 5.921920 7.286116 7.327507 6.539567 5.223786 5.507334 3.097907 2.507444 4.098297 3.989559 0.000000 11.459030 4.912740 2.063632 7.151856 6.531204 3.435945 6.588637 7.196841 6.988318 8.021892 8.115670 6.147305 5.819645 4.498927 2.187711 3.867086 7.961824 1.101933 3.334720 8.673172 8.348521 9.664989 9.369722 9.970890 7.526778 6.235553 7.714974 9.064097 9.071362 8.307466 6.130765 6.611445 2.494345 2.587491 4.899371 4.076701 1.807462 0.000000 7.786060 6.050237 2.061586 4.742344 4.109164 3.436164 5.517240 5.550901 6.689166 6.741399 7.505987 4.649539 4.823583 4.542537 3.858181 2.188928 4.987761 3.337168 1.102068 5.877064 4.850697 6.551275 5.642779 6.434836 7.405076 6.515295 6.596631 7.483608 8.306269 8.096775 4.609438 5.922277 4.065605 4.897872 2.534027 2.491783 3.682059 4.114176 0.000000 7.897137 4.895914 2.127295 3.727953 3.312087 2.770455 4.065055 4.170299 5.067780 5.230434 5.871771 3.522941 3.961476 3.582448 3.304389 2.182332 4.323450 2.698310 1.111099 5.103127 4.701366 6.068723 5.730019 6.327176 5.865345 4.798655 5.033462 6.097233 6.753240 6.377308 4.164886 5.007663 3.984480 4.101138 2.469635 3.095941 2.504259 3.684711 1.806049 0.000000 4.956940 7.927991 7.341655 2.721005 4.112080 7.123956 4.175356 2.794376 4.923672 2.600039 4.176397 4.770825 6.270059 6.960957 8.113715 6.706764 2.189357 7.690625 6.226325 1.092286 3.450231 2.162628 3.922859 3.415714 5.854571 5.395031 2.442450 2.374108 4.626720 4.692741 6.645241 6.823488 8.970843 8.544881 6.087794 7.691912 6.988965 8.637148 6.309366 5.260903 0.000000 4.979435 7.250392 6.255503 2.662320 2.444302 5.609982 4.589456 4.033207 6.076301 5.294180 6.364907 3.792866 4.633575 5.685029 6.912004 4.607020 2.167786 6.996569 4.793504 3.436404 1.091771 3.923944 2.182215 3.429728 6.638931 6.647906 5.704996 5.423571 6.647853 7.322784 4.215907 5.369211 7.326034 7.656869 3.610663 5.150627 6.898951 8.040922 4.505689 4.539072 4.344803 0.000000 2.924173 10.207038 8.781366 4.645685 5.868773 9.017428 6.522604 5.152483 7.393306 5.049392 6.608769 6.852160 8.285489 9.049904 9.995332 8.285396 3.444312 9.441360 7.652416 2.178374 3.925874 1.093570 3.445668 2.176293 8.287146 7.875297 4.839817 4.571979 6.924219 7.081918 8.425543 8.915953 10.728487 10.586386 7.618266 9.118526 8.864227 10.337719 7.394000 6.841993 2.492905 5.017503 0.000000 2.927771 9.712771 7.899316 4.630015 4.869120 7.892072 6.818107 5.936735 8.229749 6.856962 8.192040 6.234108 7.151642 8.130290 9.060214 6.711837 3.442660 8.893440 6.545118 3.924455 2.176578 3.445259 1.093697 2.177573 8.884992 8.802725 7.085584 6.702786 8.434866 9.062509 6.701754 7.885601 9.408470 9.899068 5.846230 7.117082 8.802698 9.851772 5.929784 6.310303 5.016491 2.523628 4.345265 0.000000 C18H20ClN3OS 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 0 341.73009999999977 AuxInfo=1/0/N:11,9,10,22,23,20,21,15,16,18,19,13,24,17,7,12,8,14,1,5,6,4,3,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,24.1/rA:44ClS1ONN2NC3C3CCCC3CC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s4s7;s7;s8;s9s10;s5s7;s12;s2s6s13;s6;s6;s4;s3s15;s3s16;s17;s17;s20;s21;s1s22s23;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3165084 0.1047956 0.0873950 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= 18528 NPrTT= 92368 LenC2= 15569 LenP2D= 47836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.48D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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 -1793.76518329407 -1793.81185071047 -0.046667416394 -1794.01383226311 -0.201981552636 -1793.98405202134 0.029780241768 -1794.07666432379 -0.092612302455 -1794.08240955874 -0.005745234946 -1794.08284243839 -0.000432879650 -1794.08300687554 -0.000164437150 -1794.08303598420 -0.000029108661 -1794.08285325839 0.000182725810 -1794.08285842964 -0.000005171251 -1794.08285392292 0.000004506725 -1794.08286228036 -0.000008357439 -1794.08286244970 -0.000000169341 -1794.08286245781 -0.000000008112 -1794.08286245844 -0.000000000628 -1794.08286245862 -0.000000000181 -1794.08286245858 0.000000000036 -1794.08286246 18 1.787150848524e+03 -8.759813784576e+03 2.906985881227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 6.58D+02 1.62D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 1.54D+02 2.43D+00. 132 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 7.48D-01 1.40D-01. 132 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 1.07D-03 5.69D-03. 97 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 2.13D-07 3.09D-05. 13 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 3.15D-11 7.17D-07. 2 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 7.61D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 640 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.697 -49.412 235.248 12.003 21.039 171.502 585.349 -136.199 449.444 33.476 69.499 325.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7103.300S 2017-11-20T22:59:16.000+01:00 -100.70857 -88.02688 -18.77191 -14.09198 -14.05633 -14.02745 -9.98383 -9.97500 -9.97347 -9.95410 -9.95318 -9.94663 -9.94631 -9.94319 -9.93819 -9.93376 -9.93281 -9.93196 -9.92730 -9.92622 -9.92071 -9.91133 -9.90773 -9.90662 -9.18758 -7.62879 -7.01335 -6.99959 -6.99927 -5.65228 -5.64570 -5.63933 -0.97109 -0.94789 -0.89015 -0.82624 -0.79929 -0.78103 -0.75885 -0.72945 -0.71940 -0.70532 -0.68821 -0.67379 -0.65710 -0.64092 -0.63134 -0.60172 -0.58267 -0.56702 -0.55994 -0.54856 -0.52285 -0.51956 -0.49968 -0.49009 -0.45271 -0.44741 -0.44014 -0.43754 -0.43478 -0.43192 -0.42870 -0.41999 -0.40693 -0.40523 -0.40120 -0.39631 -0.38127 -0.38023 -0.36894 -0.36746 -0.36017 -0.35493 -0.35140 -0.34078 -0.33679 -0.33552 -0.33306 -0.32845 -0.31794 -0.31258 -0.30456 -0.29622 -0.29339 -0.27469 -0.26933 -0.25367 -0.25184 -0.24809 -0.22106 -0.21620 -0.20297 -0.18837 -0.16904 -0.07269 -0.06186 -0.05808 -0.02028 -0.01621 0.01922 0.04123 0.06202 0.06599 0.07185 0.07378 0.07747 0.08215 0.08949 0.09062 0.09703 0.10798 0.11017 0.11612 0.12552 0.13069 0.13290 0.13514 0.13900 0.13958 0.14339 0.14738 0.15192 0.15660 0.16373 0.16588 0.16763 0.17172 0.17323 0.18222 0.18762 0.19404 0.19756 0.20400 0.21084 0.21187 0.21811 0.22383 0.22648 0.23064 0.23744 0.24906 0.25270 0.25890 0.26800 0.27235 0.28070 0.28488 0.28581 0.29012 0.29312 0.30403 0.30940 0.31194 0.31807 0.32211 0.32614 0.33115 0.33377 0.34000 0.34522 0.34696 0.35742 0.36070 0.36702 0.37181 0.37300 0.37899 0.38233 0.38835 0.39292 0.39414 0.40190 0.40851 0.41260 0.41651 0.41828 0.43180 0.43450 0.44661 0.45229 0.45470 0.45944 0.47732 0.48861 0.49369 0.49805 0.50428 0.51260 0.52436 0.53840 0.54486 0.55335 0.57266 0.58818 0.59493 0.60273 0.60778 0.60928 0.62093 0.62494 0.63330 0.65335 0.66848 0.67278 0.68380 0.68755 0.69554 0.71255 0.72608 0.73661 0.75473 0.76016 0.79144 0.80947 0.82622 0.85456 0.86633 0.87841 0.88594 0.90167 0.91990 0.92647 0.93564 0.94215 0.95049 0.95503 0.96499 0.96742 0.98327 0.99591 1.01519 1.02612 1.03327 1.03490 1.04608 1.05690 1.07105 1.09056 1.09582 1.10971 1.11720 1.12792 1.13110 1.14116 1.15849 1.18294 1.18517 1.18946 1.20278 1.21567 1.22631 1.25229 1.27786 1.30487 1.36212 1.38946 1.43691 1.44466 1.47185 1.48865 1.51396 1.55941 1.69199 5.16981 5.20824 5.21662 5.86946 5.90157 5.90443 7.43444 8.80350 22.26531 22.36302 22.45116 22.49715 22.51272 22.53674 22.55064 22.56478 22.58721 22.59624 22.60561 22.62704 22.63934 22.66190 22.66941 22.68401 22.75736 22.78851 31.47869 31.50047 31.55831 41.51029 191.67330 217.70536 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 Cl S O N N N 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 -0.055074 -0.070019 -0.239966 -0.282429 -0.134855 -0.034718 0.023801 0.211502 -0.513714 -0.495229 -0.449226 0.148126 -0.570612 -0.209967 -0.361611 -0.392383 0.419638 -0.299850 -0.297010 -0.337578 -0.386234 -0.212910 -0.187535 -0.119061 0.241846 0.241310 0.231271 0.242681 0.231579 0.225240 0.237332 0.274483 0.231185 0.256943 0.273175 0.234549 0.205750 0.226803 0.225786 0.205950 0.256320 0.291603 0.255411 0.257698 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 Cl S O N N N C C C C C C C C C C C C C C C C C C -0.055074 -0.070019 -0.239966 -0.282429 -0.134855 -0.034718 0.023801 0.211502 -0.030558 -0.021277 0.007592 0.148126 -0.058797 -0.209967 0.126516 0.115341 0.419638 0.132704 0.134725 -0.081258 -0.094631 0.042501 0.070162 -0.119061 0.00000 4.97721672e-01 3.17814050e-01 3.63901142e-01 3.42697182e+02 -4.94119890e+01 2.35248096e+02 1.20032525e+01 2.10386923e+01 1.71502398e+02 -12.4486 -8.7840 -4.9650 -0.0021 -0.0013 0.0001 6.2968 17.1574 34.1208 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 -7.8952 16.6297 34.1132 41.1587 49.4608 53.9297 83.0439 92.8552 125.8514 137.7224 147.7323 169.9887 195.5011 230.7234 248.4417 269.4882 279.1584 288.7396 321.1091 338.2538 363.3291 387.6903 407.6210 409.4831 412.0528 437.5338 475.2383 484.7951 506.2846 517.0698 559.4791 577.1314 606.3236 622.3270 629.4700 645.0576 667.2410 699.8057 704.4258 715.2972 748.0445 797.9933 812.7600 825.6717 832.4979 834.6553 836.6345 849.5779 893.8233 895.7849 901.7533 943.2606 945.4653 970.9120 992.5251 1003.0845 1007.7959 1020.5598 1034.1848 1042.3934 1045.8797 1051.8141 1068.6736 1074.2135 1096.4092 1108.6341 1115.7400 1135.1212 1145.9238 1176.3926 1180.6119 1188.8159 1190.4143 1199.6416 1205.5951 1245.7134 1256.1021 1263.1663 1274.1501 1278.7956 1290.3802 1295.9804 1301.1156 1317.7662 1327.8370 1337.9618 1348.1716 1364.3604 1368.5524 1377.3282 1404.4351 1439.1024 1445.4274 1448.5405 1452.8685 1457.1600 1460.9250 1468.2008 1471.7828 1478.2701 1479.4296 1495.1446 1505.6717 1553.6378 1591.2050 1606.6469 2958.8132 2963.1270 2970.9581 2987.6867 2991.4801 2996.5166 3011.3968 3012.4164 3037.8624 3056.0424 3065.0591 3083.0401 3088.2286 3089.5275 3090.9818 3116.0465 3165.1108 3165.9731 3186.6670 3192.2745 6.4192 6.0422 3.8655 3.9314 6.7045 8.8063 5.4216 4.5840 2.4514 4.0940 3.2247 4.3598 3.0619 7.2388 3.8473 5.7118 3.9290 3.4076 4.6256 4.1237 3.5874 4.5950 3.2699 2.2930 2.9862 2.8225 7.2184 3.5484 3.0119 4.3964 3.6308 3.5400 2.9536 6.5286 6.6965 3.7852 3.6042 4.5283 3.6744 2.5931 5.9987 4.4358 1.3794 2.4372 1.7653 2.3772 1.6138 5.6041 1.5643 2.3731 2.5646 1.3444 2.3471 1.3478 4.6230 2.8228 2.5367 2.4315 3.2658 2.1855 2.3331 3.8838 3.3372 2.6066 2.7649 3.0052 1.3423 1.2138 1.8699 1.9239 1.2231 1.2684 1.0765 1.4629 2.2398 1.4931 1.4788 1.4121 1.2319 1.3162 1.6771 1.3058 1.6272 1.8291 1.2645 1.2219 1.3197 3.8007 1.4034 7.1573 3.7380 1.2983 3.8399 1.0859 1.1735 1.1236 1.1216 1.0962 1.1565 1.3020 1.5520 3.5083 7.4505 6.3252 8.1441 6.3857 1.0678 1.0676 1.0638 1.0623 1.0646 1.0648 1.0661 1.0636 1.0948 1.0967 1.1017 1.1046 1.0965 1.0978 1.0987 1.0959 1.0891 1.0903 1.0953 1.0958 0.0002 0.0010 0.0027 0.0039 0.0097 0.0151 0.0220 0.0233 0.0229 0.0458 0.0415 0.0742 0.0690 0.2270 0.1399 0.2444 0.1804 0.1674 0.2810 0.2780 0.2790 0.4069 0.3201 0.2265 0.2987 0.3184 0.9605 0.4914 0.4549 0.6925 0.6696 0.6947 0.6397 1.4897 1.5633 0.9280 0.9454 1.3066 1.0743 0.7817 1.9777 1.6642 0.5368 0.9789 0.7208 0.9757 0.6655 2.3832 0.7364 1.1219 1.2287 0.7048 1.2361 0.7486 2.6832 1.6734 1.5179 1.4921 2.0580 1.3991 1.5037 2.5316 2.2455 1.7722 1.9583 2.1762 0.9846 0.9215 1.4467 1.5687 1.0044 1.0562 0.8988 1.2405 1.9180 1.3651 1.3747 1.3275 1.1784 1.2681 1.6453 1.2921 1.6231 1.8714 1.3136 1.2887 1.4133 4.1685 1.5487 7.9997 4.3440 1.5842 4.7267 1.3425 1.4594 1.4057 1.4104 1.3923 1.4760 1.6764 2.0014 4.6208 9.9516 8.9954 12.1491 9.7118 5.5075 5.5225 5.5324 5.5867 5.6129 5.6332 5.6960 5.6869 5.9527 6.0345 6.0983 6.1861 6.1615 6.1739 6.1846 6.2694 6.4281 6.4388 6.5533 6.5793 0.8830 0.0495 0.2028 1.4747 1.7854 3.9092 1.0957 0.6812 0.4197 0.5216 0.8580 0.9137 9.4536 1.1551 1.1695 2.2531 7.6015 10.1603 7.0114 0.3537 0.4600 0.3394 4.5970 2.4800 0.0702 0.3376 31.7361 1.7827 20.7553 8.9837 12.6955 10.5889 11.9153 5.4116 1.1525 2.2087 4.3232 11.9078 2.1950 3.8749 3.4338 15.1268 20.8575 1.6669 0.8480 8.7616 53.6525 2.5917 0.7690 5.4754 2.0363 0.1319 36.1596 1.7403 41.8055 3.7986 7.3239 25.2230 30.9517 6.6886 25.1010 45.0688 30.0875 32.3524 34.4344 5.4335 9.2763 0.8272 22.0058 7.0991 0.5795 0.1988 2.3114 9.9473 9.7193 48.7141 11.2886 53.9391 28.3283 3.6778 6.1346 1.3453 34.2233 6.5350 6.6073 1.5891 6.2999 48.2256 10.3329 10.0892 7.8943 70.1962 1.3340 2.6063 23.3687 9.4078 6.9812 13.7956 36.9366 45.1805 82.7422 420.9779 12.3027 11.8879 1.0669 27.8561 41.5490 39.4172 32.2261 5.1679 110.3358 25.1660 44.2548 14.6467 22.4349 17.7863 12.6460 41.1578 27.0304 3.0137 33.5886 0.6091 2.8655 3.0529 4.0105 0.1168 17 16 8 7 7 7 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 -0.08 -0.07 0.09 0.03 0.00 0.18 0.11 -0.14 -0.15 -0.03 0.04 -0.01 -0.04 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