Gaussian 09 GINC-KIMIK2025 CBGUSER 000211284 EM64L-G09RevD.01 19-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 339.08879999999976 0 1 AuxInfo=1/0/N:16,22,20,9,8,10,11,13,14,21,12,17,23,15,19,18,2,1,7,6,4,3,5/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,13.3,15.3,16.3/rA:47ClClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s4s12;s7;s5s15;s5;s1s18;s18;s19;s20;s2s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21818.inp" -scrdir="/scratch/" chk=000211284.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 000211284 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 35 35 16 16 16 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 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 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 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 R48 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 19 23 13 14 15 44 17 18 8 10 11 9 12 16 9 24 25 26 27 13 28 29 14 30 31 15 32 33 34 35 36 37 17 38 39 40 41 42 43 19 20 21 22 45 23 46 23 47 1.7123 1.7226 1.4419 1.4442 1.4462 0.9749 1.4518 1.3758 1.4992 1.4999 1.5005 1.4985 1.496 1.4914 1.5449 1.1099 1.1112 1.1093 1.1193 1.5383 1.1102 1.1107 1.535 1.1104 1.1167 1.5422 1.1123 1.1099 1.1045 1.1034 1.1034 1.1043 1.5353 1.1177 1.1003 1.1013 1.1028 1.1104 1.1057 1.4142 1.4001 1.3923 1.3962 1.0961 1.3995 1.0921 1.3977 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 13 15 17 8 8 10 9 9 12 6 6 6 9 9 24 7 7 7 8 8 26 6 6 6 13 13 28 6 6 6 14 14 30 7 7 7 15 15 32 3 3 3 10 10 34 3 3 3 11 11 36 4 4 4 12 12 17 7 7 7 39 39 40 5 5 5 15 15 42 5 5 19 1 1 18 18 18 22 19 19 23 20 20 23 2 2 21 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 14 44 18 10 11 11 12 16 16 9 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 17 38 17 38 38 39 40 41 40 41 41 15 42 43 42 43 43 19 20 20 18 21 21 22 45 45 23 46 46 23 47 47 21 22 22 112.3735 111.2029 119.565 111.2307 110.9923 109.5507 111.7418 111.3586 111.481 107.7497 109.366 113.5784 109.5853 110.2548 106.2692 107.7468 113.6375 110.5914 110.0239 109.6098 105.1992 108.1996 108.5298 113.091 109.6926 109.8238 107.4661 108.3856 112.9721 108.3734 109.8446 109.9689 107.2665 106.6469 113.6783 111.5597 110.3633 109.0743 105.4999 110.7987 108.8752 102.4354 111.5794 112.2476 110.5041 110.4042 102.4267 109.0408 112.4033 111.7467 110.3992 109.815 103.7165 107.4271 115.4114 110.5463 109.4569 114.8647 109.2708 108.7937 108.6273 107.9961 107.0026 113.9615 99.6091 110.1134 110.794 111.2134 110.6152 113.1083 126.3439 120.5477 119.4338 120.2211 120.343 119.2511 120.5308 120.1994 118.2312 120.7367 121.032 119.5068 120.1189 120.3741 118.7553 119.1375 122.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 44 44 44 18 18 18 17 17 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 16 16 16 9 9 9 16 16 16 9 9 9 12 12 12 6 6 6 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 12 12 12 38 38 38 5 5 20 20 5 5 19 19 1 1 18 18 18 18 45 45 19 19 46 46 20 20 47 47 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 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 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 14 14 14 15 15 15 17 17 17 18 18 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 34 35 11 36 37 12 17 38 15 42 43 19 20 9 24 25 9 24 25 13 28 29 13 28 29 14 30 31 14 30 31 8 26 27 8 26 27 15 32 33 15 32 33 39 40 41 39 40 41 7 26 27 7 26 27 7 26 27 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 4 17 38 4 17 38 4 17 38 5 42 43 5 42 43 5 42 43 1 21 1 21 22 45 22 45 23 46 23 46 23 47 23 47 2 22 2 22 2 21 2 21 58.0508 -65.0184 177.951 -58.1971 -178.0886 64.9347 -58.3256 177.7944 61.9462 -80.4392 161.5745 45.3241 -177.1015 2.997 159.2606 40.2098 -78.3063 -78.4907 162.4585 43.9424 -177.1436 -58.1762 60.969 59.7771 178.7444 -62.1104 176.523 -61.5094 57.2083 -60.2567 61.7109 -179.5715 -140.4944 97.3297 -20.7144 94.1067 -28.0691 -146.1132 97.7541 -24.0959 -143.2406 -136.9147 101.2353 -17.9094 64.8768 -172.7814 -56.2814 -60.667 61.6748 178.1748 165.0937 -70.5245 44.6937 -75.9955 48.3863 163.6045 40.6358 165.0176 -79.7642 -57.9208 63.5709 -171.7652 -176.149 -54.6574 70.0066 65.9535 -172.5548 -47.8909 58.4468 172.1303 -63.0958 -65.4154 48.2681 173.042 176.7529 -69.5636 55.2103 161.5018 -81.7406 43.1416 -74.5743 42.1833 167.0655 40.8902 157.6478 -77.4701 99.572 -149.0718 -25.6092 -20.5781 90.7781 -145.7593 -146.0232 -34.667 88.7957 -1.6811 178.8404 178.2269 -1.2517 -178.8347 2.7333 1.2704 -177.1616 -179.1058 0.8523 0.3686 -179.6733 -0.4287 179.722 178.0086 -1.8407 -179.8284 0.4815 0.2136 -179.4765 179.856 -0.4551 -0.2951 179.3938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 282 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 47 47 47 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= 18915 NPrTT= 93218 LenC2= 16080 LenP2D= 48916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.17D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00349 0.00358 0.00433 0.00497 0.00580 0.00633 0.00712 0.00756 0.01079 0.01171 0.01426 0.01617 0.01824 0.01948 0.02016 0.02071 0.02089 0.02113 0.02122 0.02131 0.02137 0.02152 0.02916 0.03096 0.04271 0.04312 0.04488 0.04654 0.04836 0.04909 0.05104 0.05396 0.05433 0.05473 0.05547 0.05750 0.06006 0.06127 0.06227 0.06281 0.06832 0.06905 0.07240 0.07771 0.08611 0.08796 0.08840 0.08951 0.09034 0.09093 0.09455 0.10822 0.11594 0.11637 0.11747 0.12672 0.12800 0.12908 0.13268 0.14185 0.15227 0.15559 0.15837 0.15992 0.16002 0.16018 0.16113 0.16128 0.16218 0.17179 0.18763 0.19529 0.21159 0.21569 0.21751 0.21948 0.22328 0.23041 0.23782 0.24333 0.24780 0.24992 0.25286 0.25760 0.26701 0.27567 0.28019 0.28735 0.28898 0.29850 0.31422 0.31519 0.31702 0.31823 0.31940 0.32267 0.32375 0.32501 0.32522 0.32555 0.32564 0.32580 0.32614 0.32643 0.32834 0.33095 0.33164 0.33204 0.33222 0.33308 0.33317 0.33385 0.33531 0.33593 0.33817 0.33877 0.34212 0.34566 0.34645 0.35670 0.36362 0.37748 0.38075 0.38448 0.40664 0.42028 0.43418 0.44957 0.45749 0.46067 0.47082 0.52249 0.59342 0.71535 RFO step: Lambda=-8.65735347D-08. 1 2 0.00107260 0.00000066 0.00000032 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A87 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 3.43667 3.44639 2.78151 2.78562 2.78702 1.87122 2.79921 2.63850 2.79965 2.80667 2.81100 2.80246 2.79332 2.78658 2.92249 2.09133 2.11471 2.11090 2.08588 2.90686 2.09164 2.11632 2.90271 2.11618 2.08704 2.92949 2.08789 2.10767 2.10092 2.08412 2.08332 2.10001 2.89431 2.10416 2.11428 2.08789 2.08605 2.08276 2.08904 2.68413 2.67974 2.65751 2.66770 2.06646 2.66183 2.06471 2.65792 2.06625 1.91161 1.91200 2.09603 1.97568 1.97167 1.91793 2.00816 2.00175 1.99044 1.94486 1.87773 1.96307 1.91547 1.89195 1.86903 1.95885 1.96422 1.87298 1.89103 1.89873 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0.00121 0.00102 -0.00115 -0.00124 0.00056 0.00045 0.00041 0.00056 0.00045 0.00041 0.00001 0.00002 0.00003 0.00002 0.00003 0.00005 -0.00010 -0.00012 -0.00016 -0.00005 -0.00008 -0.00011 -0.00032 -0.00007 -0.00021 -0.00054 -0.00030 -0.00044 0.00009 0.00019 0.00024 0.00037 0.00047 0.00053 -0.00026 -0.00029 -0.00030 -0.00052 -0.00055 -0.00056 -0.00041 -0.00060 -0.00052 -0.00022 -0.00041 -0.00032 -0.00018 -0.00038 -0.00029 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00008 0.00005 0.00005 0.00006 0.00009 0.00010 0.00011 0.00011 0.00012 0.00013 -0.00052 -0.00029 -0.00050 -0.00081 -0.00058 -0.00080 -0.00059 -0.00037 -0.00058 0.00022 -0.00002 0.00014 0.00001 -0.00024 -0.00008 0.00025 0.00000 0.00016 0.00006 0.00004 0.00014 0.00013 -0.00002 -0.00009 -0.00011 -0.00018 -0.00006 -0.00010 -0.00005 -0.00009 0.00001 -0.00003 0.00009 0.00006 -0.00013 -0.00005 -0.00009 -0.00001 0.00015 0.00007 0.00018 0.00011 0.00013 0.00002 0.00002 0.00005 -0.00009 0.00000 0.00000 -0.00008 0.00001 0.00006 0.00001 -0.00009 -0.00009 -0.00011 -0.00005 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00005 -0.00002 0.00004 0.00004 -0.00004 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00006 0.00007 -0.00002 -0.00003 0.00009 0.00023 -0.00003 -0.00015 0.00018 -0.00012 0.00005 0.00004 0.00001 -0.00004 0.00001 0.00002 -0.00014 0.00003 0.00013 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00005 0.00000 0.00004 -0.00005 -0.00028 -0.00027 0.00018 0.00011 0.00026 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00016 0.00020 -0.00002 -0.00025 -0.00004 -0.00005 0.00001 -0.00007 0.00001 -0.00002 0.00006 0.00001 -0.00006 -0.00009 0.00005 -0.00025 0.00006 0.00028 0.00000 0.00004 -0.00004 -0.00004 0.00000 0.00005 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00000 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00150 0.00157 0.00153 0.00062 0.00100 0.00070 -0.00075 -0.00080 0.00034 0.00025 0.00019 0.00034 0.00025 0.00019 0.00004 0.00005 0.00007 0.00004 0.00005 0.00006 -0.00012 -0.00015 -0.00020 -0.00007 -0.00010 -0.00015 -0.00090 -0.00069 -0.00087 -0.00122 -0.00101 -0.00119 0.00115 0.00138 0.00141 0.00159 0.00182 0.00185 -0.00052 -0.00059 -0.00061 -0.00089 -0.00096 -0.00098 -0.00081 -0.00093 -0.00083 -0.00065 -0.00076 -0.00067 -0.00059 -0.00070 -0.00061 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00008 0.00005 0.00006 0.00007 0.00010 0.00010 0.00012 0.00014 0.00014 0.00016 -0.00042 -0.00023 -0.00047 -0.00086 -0.00067 -0.00091 -0.00064 -0.00045 -0.00069 0.00026 -0.00003 0.00019 0.00009 -0.00020 0.00002 0.00032 0.00003 0.00025 0.00017 0.00013 0.00021 0.00018 -0.00008 -0.00022 -0.00013 -0.00027 -0.00012 -0.00014 -0.00008 -0.00010 0.00000 -0.00004 0.00014 0.00009 -0.00012 -0.00006 -0.00010 -0.00004 0.00016 0.00010 0.00020 0.00014 3.43680 3.44641 2.78153 2.78566 2.78693 1.87121 2.79921 2.63843 2.79966 2.80672 2.81101 2.80237 2.79323 2.78647 2.92244 2.09134 2.11471 2.11088 2.08593 2.90685 2.09164 2.11631 2.90271 2.11617 2.08705 2.92949 2.08784 2.10773 2.10092 2.08412 2.08333 2.10000 2.89426 2.10420 2.11426 2.08793 2.08609 2.08272 2.08905 2.68410 2.67975 2.65751 2.66772 2.06647 2.66187 2.06470 2.65791 2.06625 1.91160 1.91200 2.09609 1.97574 1.97165 1.91790 2.00826 2.00199 1.99041 1.94471 1.87791 1.96295 1.91551 1.89199 1.86904 1.95881 1.96423 1.87301 1.89090 1.89876 1.87540 1.91632 1.90339 1.95041 1.90755 1.89974 1.88584 1.91930 1.93582 1.92070 1.90359 1.90527 1.87845 1.93169 1.93435 1.94471 1.88665 1.89630 1.86790 1.94170 1.91469 1.84195 1.90780 1.94162 1.91521 1.94110 1.84114 1.91375 1.93998 1.91164 1.91514 1.95161 1.87907 1.91632 1.95873 1.89529 1.86054 1.97361 1.91824 1.92890 1.88526 1.88410 1.87023 1.98136 1.81544 1.92787 1.87895 1.93304 1.92275 2.04213 2.17648 2.06440 2.09056 2.06509 2.12753 2.10617 2.07895 2.09622 2.06330 2.10253 2.11732 2.08184 2.09771 2.10349 2.07241 2.08784 2.12291 1.00936 -1.10375 3.11730 -1.00653 -3.11167 1.11039 -0.81067 -2.96996 1.29427 -1.73666 2.50939 0.44662 -2.75373 0.40809 2.71015 0.60966 -1.44450 -1.37904 2.80365 0.74949 -3.05033 -0.96068 1.12308 1.01038 3.10002 -1.09940 3.04869 -1.12741 0.94923 -1.00973 1.09734 -3.10920 -2.73450 1.41017 -0.64940 1.18805 -0.95046 -3.01004 2.13457 0.04153 -2.03650 -1.78280 2.40734 0.32931 1.07723 -3.09778 -1.03712 -1.29142 0.81676 2.87741 2.97964 -1.12404 0.90966 -1.22531 0.95419 2.98789 0.81057 2.99007 -1.25941 -1.02051 1.09664 -3.06879 -3.10761 -0.99046 1.12729 1.11956 -3.04647 -0.92872 1.01505 3.06090 -1.10311 -1.11133 0.93452 3.05370 3.12382 -1.11351 1.00567 3.04058 -1.12886 0.92342 -1.12121 0.99254 3.04482 0.90002 3.01377 -1.21714 1.34230 -2.94130 -0.83822 -0.81266 1.18693 -2.99317 -2.88551 -0.88592 1.21716 0.00893 -3.13485 3.13164 -0.01214 -3.14028 0.06660 0.02178 -3.05453 3.13393 0.00112 -0.00551 -3.13832 -0.01371 -3.13752 3.06196 -0.06186 -3.13468 0.01414 -0.00194 -3.13631 -3.13901 -0.00471 -0.01526 3.11904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000013 0.003798 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650982e-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 R48 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 19 23 13 14 15 44 17 18 8 10 11 9 12 16 9 24 25 26 27 13 28 29 14 30 31 15 32 33 34 35 36 37 17 38 39 40 41 42 43 19 20 21 22 45 23 46 23 47 1.8186 1.8237 1.4719 1.4741 1.4748 0.9902 1.4813 1.3962 1.4815 1.4852 1.4875 1.483 1.4782 1.4746 1.5465 1.1067 1.1191 1.117 1.1038 1.5382 1.1069 1.1199 1.536 1.1198 1.1044 1.5502 1.1049 1.1153 1.1118 1.1029 1.1024 1.1113 1.5316 1.1135 1.1188 1.1049 1.1039 1.1021 1.1055 1.4204 1.4181 1.4063 1.4117 1.0935 1.4086 1.0926 1.4065 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 13 15 17 8 8 10 9 9 12 6 6 6 9 9 24 7 7 7 8 8 26 6 6 6 13 13 28 6 6 6 14 14 30 7 7 7 15 15 32 3 3 3 10 10 34 3 3 3 11 11 36 4 4 4 12 12 17 7 7 7 39 39 40 5 5 5 15 15 42 5 5 19 1 1 18 18 18 22 19 19 23 20 20 23 2 2 21 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 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 14 44 18 10 11 11 12 16 16 9 24 25 24 25 25 8 26 27 26 27 27 13 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 17 38 17 38 38 39 40 41 40 41 41 15 42 43 42 43 43 19 20 20 18 21 21 22 45 45 23 46 46 23 47 47 21 22 22 109.5271 109.5494 120.0936 113.1979 112.9685 109.8891 115.0592 114.6921 114.0439 111.4322 107.5861 112.4758 109.7481 108.4007 107.0876 112.234 112.5416 107.3139 108.3482 108.7893 107.4452 109.7983 109.056 111.7519 109.2936 108.8464 108.0493 109.9684 110.9159 110.0451 109.0678 109.1617 107.6301 110.6934 110.8455 111.4133 108.0913 108.6353 107.0216 111.2499 109.7035 105.5349 109.3099 111.2468 109.7346 111.2173 105.4893 109.65 111.1526 109.5301 109.7285 111.81 107.6516 109.7979 112.2412 108.5945 106.604 113.0793 109.9109 110.5172 108.0184 107.9478 107.1553 113.527 104.0219 110.4562 107.67 110.7513 110.1495 117.0053 124.7012 118.2837 119.7828 118.3213 121.8958 120.6736 119.1134 120.1065 118.219 120.466 121.313 119.2799 120.1931 120.519 118.7406 119.6232 121.6349 -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 = -0.0001|-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 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 14 14 14 13 13 13 44 44 44 18 18 18 17 17 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 12 12 12 16 16 16 9 9 9 16 16 16 9 9 9 12 12 12 6 6 6 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 4 4 4 12 12 12 38 38 38 5 5 20 20 5 5 19 19 1 1 18 18 18 18 45 45 19 19 46 46 20 20 47 3 3 3 3 3 3 4 4 4 5 5 5 5 5 6 6 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 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 13 14 14 14 15 15 15 17 17 17 18 18 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 34 35 11 36 37 12 17 38 15 42 43 19 20 9 24 25 9 24 25 13 28 29 13 28 29 14 30 31 14 30 31 8 26 27 8 26 27 15 32 33 15 32 33 39 40 41 39 40 41 7 26 27 7 26 27 7 26 27 3 34 35 3 34 35 3 34 35 3 36 37 3 36 37 3 36 37 4 17 38 4 17 38 4 17 38 5 42 43 5 42 43 5 42 43 1 21 1 21 22 45 22 45 23 46 23 46 23 47 23 47 2 22 2 22 2 21 2 57.8337 -63.2394 178.6086 -57.6706 -178.2856 63.6219 -46.5341 -170.2566 74.0687 -99.5391 143.7205 25.5497 -157.7342 23.4276 155.261 34.9164 -82.7748 -79.0328 160.6226 42.9314 -174.7734 -55.046 64.3439 57.8881 177.6155 -62.9946 174.6844 -64.5874 54.398 -57.8493 62.8789 -178.1357 -156.6241 80.8364 -37.158 68.1398 -54.3997 -172.3942 122.2362 2.3004 -116.7636 -102.238 137.8262 18.7622 61.7503 -177.4557 -59.3881 -73.9421 46.8518 164.9195 170.7675 -64.3493 52.1678 -70.1683 54.7148 171.232 46.4757 171.3588 -72.1241 -58.4705 62.8329 -175.8267 -178.0528 -56.7494 64.591 64.1491 -174.5476 -53.2071 58.1547 175.3733 -63.2078 -63.6802 53.5384 174.9573 178.9741 -63.8073 57.6116 174.2362 -64.6658 52.9348 -64.1916 56.9064 174.507 51.6039 172.7019 -69.6975 76.8928 -168.5224 -48.0376 -46.567 68.0178 -171.4974 -165.3457 -50.7609 69.7239 0.5019 -179.6209 179.4173 -0.7055 -179.9198 3.8285 1.2557 -174.996 179.5677 0.072 -0.3112 -179.8069 -0.7851 -179.7641 175.4294 -3.5495 -179.5969 0.8138 -0.1056 -179.6949 -179.8614 -0.2757 -0.8859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 339.08879999999976 AuxInfo=1/0/N:16,22,20,9,8,10,11,13,14,21,12,17,23,15,19,18,2,1,7,6,4,3,5/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,13.3,15.3,16.3/rA:47ClClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s4s12;s7;s5s15;s5;s1s18;s18;s19;s20;s2s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381533 0.000000 5.163907 10.372867 0.000000 5.803577 6.749262 8.536622 0.000000 2.805037 5.859471 5.750583 3.231763 0.000000 4.246009 9.350584 2.855096 6.456549 4.147393 0.000000 5.002814 8.333505 6.488234 3.696037 3.420394 3.749523 0.000000 4.768605 9.377195 4.266719 5.524255 3.922587 1.499191 2.458323 0.000000 3.972356 8.139411 5.201894 4.622638 3.119901 2.458945 1.498470 1.544888 0.000000 5.570700 10.786424 2.453756 7.752957 5.561087 1.499908 4.927087 2.475052 3.779411 0.000000 3.650851 8.650512 2.446962 6.102947 3.429792 1.500531 4.260500 2.472036 3.097352 2.451049 0.000000 4.755990 7.152823 7.281536 2.445788 2.829521 4.756870 1.496015 3.690418 2.478761 6.090340 4.893898 0.000000 5.624688 10.979024 1.441919 8.793861 6.208621 2.461210 6.190074 3.812445 4.882651 1.538347 2.866644 7.210382 0.000000 3.780452 8.936366 1.444203 7.411743 4.448161 2.461851 5.682177 3.809233 4.384129 2.874010 1.534977 6.251975 2.397951 0.000000 5.105545 7.247338 7.275703 1.446173 2.505119 5.072722 2.436870 4.088608 3.299992 6.336830 4.840122 1.542204 7.435541 6.236764 0.000000 6.096680 9.233712 7.465029 4.678161 4.831281 4.616836 1.491444 3.271081 2.469358 5.591210 5.447422 2.469126 6.918687 6.801350 3.643454 0.000000 4.238583 6.793153 6.289162 2.345567 1.451825 4.558067 3.212688 3.987354 3.426894 5.832959 3.904332 2.601500 6.707960 5.159332 1.535345 4.653270 0.000000 2.704048 4.491369 6.746011 3.423390 1.375835 5.305165 4.348174 5.151357 4.125888 6.753515 4.580598 3.407435 7.264743 5.353146 3.229323 5.610700 2.443740 0.000000 1.712263 3.977934 6.550357 4.770931 2.328149 5.389679 5.068190 5.539572 4.497103 6.817430 4.694640 4.323649 7.080724 5.118244 4.476437 6.216687 3.684482 1.414234 0.000000 4.009629 3.993420 8.069780 2.975662 2.477190 6.579081 5.038198 6.249325 5.165529 8.021596 5.860796 3.793698 8.609486 6.689104 3.398078 6.205048 2.925719 1.400121 2.444010 0.000000 2.696346 2.691734 7.729470 5.565636 3.626055 6.712062 6.247744 6.882282 5.756659 8.125003 6.030015 5.352516 8.290316 6.298680 5.549309 7.280235 4.870457 2.434750 1.392307 2.829339 0.000000 4.513192 2.695469 9.053135 4.122317 3.715947 7.699117 6.220382 7.464320 6.290326 9.159070 6.974941 4.928844 9.629420 7.629322 4.716277 7.268032 4.318278 2.412505 2.801285 1.396209 2.447709 0.000000 3.982640 1.722617 8.887538 5.274535 4.137698 7.738727 6.727718 7.718801 6.523934 9.187276 7.027884 5.585971 9.472930 7.445170 5.622425 7.734091 5.097049 2.768779 2.395924 2.413547 1.399476 1.397683 0.000000 5.678952 10.277049 4.792146 6.256280 4.961125 2.140794 2.835905 1.109902 2.183601 2.573927 3.411672 4.265654 4.024186 4.591726 4.832317 3.136054 4.962885 6.146028 6.501790 7.204277 7.806936 8.400497 8.647576 0.000000 5.281161 9.618093 4.560469 5.117072 3.876987 2.194292 2.561251 1.111155 2.193151 2.932387 2.664884 3.678745 4.307015 4.133713 3.680529 3.539419 3.561275 5.208810 5.833961 6.178233 7.208472 7.488452 7.914785 1.776950 0.000000 4.036646 8.247790 5.480639 5.415171 3.861504 2.793818 2.192908 2.188783 1.109280 4.007404 3.682062 3.092078 4.978246 4.721282 4.201840 2.579406 4.396679 4.644524 4.740206 5.711920 5.874821 6.681659 6.736840 2.450980 3.099239 0.000000 2.953191 7.199112 4.944954 4.307146 2.148244 2.581269 2.162901 2.190961 1.119337 4.064097 2.683642 2.507878 4.916676 3.877455 3.092718 3.372622 2.816462 3.125424 3.435222 4.290577 4.742562 5.391045 5.558510 3.094637 2.668692 1.770446 0.000000 6.185324 11.367903 3.405798 8.204752 6.230473 2.130920 5.018288 2.692333 3.945367 1.110249 3.410193 6.325012 2.179503 3.863480 6.768239 5.385708 6.485380 7.396588 7.442961 8.645619 8.723828 9.770640 9.788928 2.324714 3.307647 3.957724 4.471531 0.000000 6.250755 11.325046 2.766133 7.781253 5.828271 2.188673 5.180656 2.784533 4.262336 1.110748 2.762976 6.347566 2.181565 3.324334 6.370199 5.900335 5.851531 7.112341 7.351376 8.301759 8.702885 9.519545 9.678233 2.880973 2.816453 4.702807 4.565844 1.790723 0.000000 4.498951 9.172159 2.753350 6.023045 3.688237 2.187463 4.511743 2.782937 3.632553 2.757986 1.110353 5.133356 3.309267 2.178578 4.777290 5.758862 3.780014 4.940671 5.297366 6.086404 6.649321 7.292078 7.513380 3.693513 2.519759 4.412681 3.309453 3.775020 2.605803 0.000000 2.766014 7.573136 3.409715 5.252518 2.366728 2.134227 3.805929 2.680610 2.720252 3.414679 1.116687 4.140689 3.867373 2.184925 4.089654 5.113170 3.076366 3.469091 3.618674 4.769161 4.978110 5.865137 5.931897 3.747224 2.878843 3.362034 1.959051 4.245115 3.780920 1.793301 0.000000 3.898071 6.193540 7.153344 2.835049 2.414893 4.778073 2.193549 3.993141 2.573953 6.219101 4.809994 1.112255 7.156916 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5.389937 3.046111 4.452923 3.717328 6.659746 5.107932 2.558591 7.748961 6.479132 1.531605 4.252570 0.000000 2.809080 4.646791 7.787145 3.434518 1.396236 6.193444 4.775845 5.769798 4.879314 7.590026 5.472794 3.990653 8.289325 6.431561 3.434113 6.181367 2.493537 0.000000 1.818606 4.093991 7.413961 4.797781 2.401660 6.304233 5.682854 6.212670 5.440299 7.664654 5.348331 5.050495 8.109705 5.997257 4.745584 7.144042 3.741149 1.420379 0.000000 4.119030 4.113909 9.191966 3.078261 2.492933 7.487293 5.536775 6.913516 5.926699 8.886614 6.847540 4.497491 9.658755 7.846286 3.629022 6.816291 2.990023 1.418058 2.436627 0.000000 2.776983 2.789381 8.510181 5.654985 3.710680 7.630979 7.020524 7.606322 6.804936 8.971306 6.608778 6.262482 9.305943 7.085975 5.875208 8.466949 4.936683 2.471027 1.406296 2.835930 0.000000 4.630135 2.800033 10.109116 4.279100 3.765955 8.643296 6.903875 8.194773 7.205288 10.045116 7.880609 5.824085 10.695062 8.718772 5.007919 8.193072 4.385344 2.458909 2.811623 1.411688 2.457775 0.000000 4.085611 1.823749 9.791240 5.419104 4.216807 8.688094 7.528727 8.476923 7.564340 10.065092 7.760965 6.569895 10.521563 8.372173 5.959526 8.910190 5.169979 2.823056 2.415588 2.431730 1.408582 1.406511 0.000000 6.459841 11.289779 4.795505 6.595256 5.402751 2.100088 2.856133 1.106682 2.184730 2.525696 3.384850 4.294118 3.980463 4.567916 5.200267 2.882291 5.236024 6.756788 7.273658 7.828895 8.669040 9.145915 9.497980 0.000000 5.320239 10.042689 4.623682 5.798257 4.155848 2.171349 2.657134 1.119055 2.176370 2.966416 2.658988 3.916601 4.341613 4.139138 4.361112 3.316278 3.950749 5.504453 6.038530 6.599190 7.438352 7.903741 8.248126 1.790201 0.000000 5.410785 9.854692 5.492749 5.424372 4.420815 2.776907 2.171906 2.174193 1.117041 3.958215 3.676289 2.975783 4.924053 4.704447 4.345889 2.763502 4.661006 5.585797 6.047292 6.607965 7.348201 7.823855 8.129412 2.468921 3.089739 0.000000 3.792584 8.334640 5.145175 4.580090 2.781706 2.682561 2.095708 2.170192 1.103801 4.143037 2.824687 2.568290 5.050213 4.053291 3.486175 3.405435 3.289198 3.966283 4.389345 5.124893 5.746444 6.332183 6.574847 3.083569 2.573825 1.790375 0.000000 7.181189 12.504307 3.432052 8.672708 6.989315 2.122371 5.008294 2.687416 3.938311 1.106850 3.392698 6.355993 2.171732 3.859097 7.305315 5.094494 7.116014 8.233318 8.419201 9.473076 9.752424 10.685198 10.792218 2.274897 3.339080 3.899107 4.525586 0.000000 6.619495 11.956645 2.767516 8.612277 6.568663 2.166310 5.276477 2.806978 4.299328 1.119910 2.739986 6.590556 2.175629 3.303463 7.204916 5.634481 6.673041 7.766344 7.892190 9.033751 9.205240 10.208964 10.267224 2.849903 2.874218 4.684204 4.631314 1.802066 0.000000 4.232376 9.521795 2.765829 7.201205 4.590058 2.157796 4.713218 2.794370 3.723267 2.727117 1.119834 5.622426 3.294701 2.176547 5.955289 5.684464 5.025931 5.585509 5.529577 6.915804 6.784495 7.961911 7.887684 3.658688 2.525380 4.428450 3.425902 3.742471 2.555298 0.000000 2.957699 8.359274 3.429010 6.209451 3.528798 2.135093 4.001752 2.695066 2.840659 3.398053 1.104412 4.593467 3.859822 2.166295 5.137225 5.213556 4.348692 4.441262 4.299661 5.829823 5.578266 6.836300 6.713343 3.751449 2.856628 3.404202 2.141585 4.235204 3.756105 1.795246 0.000000 4.573237 7.608052 7.324055 2.772266 2.532688 4.818327 2.137288 3.982928 2.519155 6.232572 4.980473 1.104863 7.199857 6.161482 2.165097 3.324457 2.757313 3.428532 4.303611 4.075098 5.479222 5.302658 5.882951 4.619746 4.211124 2.850651 2.193503 6.444848 6.689898 5.470115 4.152600 0.000000 6.323618 8.908399 8.506489 2.686834 3.932901 5.735196 2.152379 4.586463 3.233700 6.978359 6.229357 1.115332 8.139678 7.515185 2.179937 2.534693 3.504395 4.843215 5.923716 5.144093 7.041817 6.397940 7.227415 4.858202 4.790301 3.411254 3.478016 6.944776 7.386205 6.637588 5.583940 1.784979 0.000000 6.642411 12.133069 2.122727 9.618792 7.446440 2.741849 6.334568 4.092116 4.927381 2.175595 3.276382 7.392202 1.111758 2.681278 8.414161 6.804795 8.034978 8.430592 8.208517 9.794209 9.368811 10.798783 10.593154 4.219949 4.833006 4.691436 5.052477 2.479990 3.095219 3.983544 4.079561 7.104886 8.050235 0.000000 7.562290 13.109454 2.062130 10.510614 8.266408 3.439908 7.136765 4.655670 5.876281 2.193644 3.849292 8.353922 1.102870 3.334437 9.191368 7.497797 8.678864 9.312880 9.136421 10.678356 10.324407 11.723150 11.547640 4.648784 5.092659 5.876690 6.084596 2.555995 2.482625 4.081777 4.892202 8.227189 9.080417 1.811177 0.000000 3.943971 9.368618 2.063084 8.642539 5.734228 3.440935 6.480288 4.651856 5.215428 3.848664 2.190202 7.133926 3.333069 1.102448 7.624175 7.566940 6.662582 6.320482 5.701792 7.730028 6.660980 8.474102 7.993866 5.492678 4.791808 5.560068 4.635941 4.890239 4.086262 2.484465 2.543996 6.629632 8.106643 3.669494 4.113521 0.000000 4.368797 9.830492 2.123576 8.432377 5.846798 2.750700 5.902883 4.097939 4.465527 3.285073 2.176160 6.585853 2.684062 1.111277 7.419528 6.859054 6.785307 6.556267 6.062039 7.958727 7.096223 8.785768 8.394374 4.799666 4.652406 4.460767 4.030243 4.081696 3.995821 3.097388 2.483521 6.023210 7.405775 2.477435 3.670759 1.810371 0.000000 6.345681 8.618762 8.726313 2.127759 3.427264 6.119497 2.675816 4.816263 4.013089 7.250601 6.325033 2.178028 8.563257 7.803321 1.113472 3.183382 2.135483 4.391598 5.719472 4.506047 6.854668 5.870441 6.894148 5.199927 4.407034 4.785271 4.135541 7.403406 7.275679 6.294749 5.747114 3.078712 2.563558 8.801015 9.420949 8.212141 8.047184 0.000000 7.482066 11.151915 7.686374 5.134449 5.544071 4.802367 2.172480 3.586160 2.824285 5.629447 5.859421 2.905241 6.906818 7.093852 4.120847 1.118828 5.085785 6.763215 7.652330 7.395348 8.938575 8.722292 9.398407 3.237221 4.079798 2.635585 3.769223 5.222860 6.082876 6.298634 5.659685 3.565404 2.643288 6.802533 7.665514 7.950785 7.004826 4.030989 0.000000 7.606226 10.807272 8.377149 4.258523 5.154479 5.498866 2.122463 4.059168 3.434248 6.350487 6.315722 2.645971 7.769593 7.741128 3.195002 1.104866 4.252849 6.370704 7.486101 6.795215 8.758103 8.173094 9.039383 3.866170 4.060864 3.789443 4.211225 6.103797 6.522997 6.478440 6.050713 3.680723 2.479546 7.883685 8.508314 8.461368 7.861609 2.678584 1.799235 0.000000 7.399361 11.407607 6.994451 5.504224 5.443025 4.179595 2.129331 2.774337 2.760624 4.776913 5.226179 3.414137 6.241417 6.587418 4.188241 1.103893 4.775281 6.801029 7.696466 7.534011 9.065075 8.929011 9.594382 2.261520 2.910406 3.097162 3.775074 4.427655 4.933073 5.381077 5.245602 4.207710 3.619523 6.419609 6.885274 7.413306 6.772692 3.835772 1.797644 1.777305 0.000000 4.545413 7.796798 6.866268 3.364855 2.049402 4.682980 2.749245 3.698321 3.310626 5.832116 4.457065 2.837324 6.995413 5.910386 2.141334 3.890707 1.102148 3.268053 4.302950 3.979956 5.591168 5.340459 5.998268 4.460530 3.018850 4.375531 3.043124 6.299422 5.733306 4.233866 3.884510 3.183063 3.852058 7.388153 7.862064 6.150048 6.343657 2.365384 4.841013 4.003126 4.175777 0.000000 4.843956 6.619558 8.380806 2.592331 2.135615 6.359635 4.080296 5.447956 4.810711 7.577360 5.956290 3.515957 8.652724 7.291081 2.183505 5.172504 1.105474 2.620611 3.912174 2.700736 4.909768 3.995230 4.915863 6.218737 4.825027 5.765862 4.363855 8.077905 7.489347 5.740482 5.206404 3.732091 4.334083 9.002037 9.553936 7.355829 7.666143 2.543010 6.047028 5.012510 5.662677 1.810029 0.000000 6.601060 7.638162 10.044928 0.990204 3.901830 7.474383 3.966615 6.363089 5.088060 8.799491 7.603943 2.601713 9.933228 8.903717 2.032970 4.545095 3.292556 4.264130 5.563230 3.889231 6.382468 4.978987 6.114815 6.821942 6.263833 5.505174 4.960486 8.941741 9.063079 7.837151 6.781298 2.938364 2.352640 9.939017 10.908133 9.262789 8.884557 2.489671 4.894211 4.104150 5.531484 4.131323 3.553492 0.000000 4.979005 4.975724 9.665782 2.219368 2.752605 7.705195 5.247365 6.934230 5.902333 9.088034 7.238585 4.111595 10.001669 8.376715 3.021132 6.382587 2.710736 2.171545 3.426203 1.093522 3.927453 2.176541 3.424351 7.750277 6.583004 6.598462 5.264358 9.579964 9.207270 7.277519 6.270412 3.920743 4.628209 10.151976 11.004833 8.367265 8.509336 3.778661 6.986005 6.200615 7.144928 3.784283 2.300046 3.041867 0.000000 2.898984 2.929969 8.483147 6.702108 4.576137 7.954038 7.790288 8.120106 7.404620 9.233091 6.830145 7.125485 9.391415 7.074068 6.855521 9.253041 5.880298 3.458419 2.174750 3.928510 1.092596 3.450729 2.185762 9.202438 8.005108 7.885374 6.312588 10.067310 9.493620 7.039528 5.851082 6.279294 7.920261 9.423599 10.387239 6.531255 7.039483 7.843423 9.685570 9.627282 9.806578 6.438572 5.904143 7.407252 5.019817 0.000000 5.723431 2.934711 11.174438 4.556216 4.663540 9.622831 7.610989 9.086595 8.054157 11.027842 8.912714 6.438783 11.729850 9.791890 5.511153 8.813269 5.058504 3.448952 3.904960 2.177379 3.446352 1.093414 2.176188 9.995577 8.770360 8.662574 7.243293 11.632482 11.174983 8.971766 7.874667 6.007936 6.888698 11.833212 12.756552 9.559907 9.857590 6.282090 9.335541 8.676688 9.592131 6.062361 4.534072 5.162890 2.510787 4.352674 0.000000 0.2842568 0.1059275 0.0792289 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= 274 274 274 274 274 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 93218 LenC2= 15472 LenP2D= 46526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.93D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1877.50144185197 -1877.59021289773 -0.088771045752 -1877.84520631076 -0.254993413037 -1877.84341936303 0.001786947735 -1877.87457705674 -0.031157693709 -1877.87575000420 -0.001172947465 -1877.87581226316 -0.000062258960 -1877.87583157635 -0.000019313184 -1877.87597236903 -0.000140792679 -1877.87597610269 -0.000003733666 -1877.87597467160 0.000001431088 -1877.87597723366 -0.000002562062 -1877.87597728456 -0.000000050897 -1877.87597728591 -0.000000001352 -1877.87597728596 -0.000000000045 -1877.87597728602 -0.000000000058 -1877.87597729 16 1.871579734054e+03 -9.162033505739e+03 3.042250351280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. 2.43610077e-01 2.08169577e+00 -3.03753845e-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 45 46 47 17 17 8 8 8 7 7 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 1 1 1 1 -0.044421753 -0.016678311 0.009070774 0.034420467 -0.016590007 0.029193684 -0.005296835 -0.013493553 -0.013180466 0.026427112 -0.004842377 -0.004853018 -0.001446384 -0.000852578 -0.003934402 -0.006427100 0.008028199 -0.016840448 0.006722204 0.002442450 0.026737681 -0.003485137 -0.010958164 0.015222897 0.001496005 -0.002263946 -0.012672532 -0.000635872 -0.001021703 0.013427569 0.008234531 0.000460559 0.016950155 -0.008570739 -0.000689028 -0.008625725 -0.008700171 0.002389752 -0.006176162 0.007425286 -0.002880139 -0.006793408 0.005109352 0.004720862 -0.004932543 -0.004244312 -0.000942814 -0.014649421 -0.021676315 -0.003784072 -0.009904100 -0.002823451 -0.006609523 0.007283685 0.036353494 0.010615802 -0.004070100 0.002252495 0.005828101 -0.010283684 -0.000407716 -0.003350423 0.004188925 0.006785510 0.000943749 -0.000156399 -0.017263738 0.009523113 -0.016009914 -0.000484991 -0.002922231 0.000057328 0.003103107 -0.001765231 -0.002014383 -0.001393303 0.003504921 0.001042433 -0.006320863 0.012544771 -0.002555068 0.001312798 -0.001335035 -0.000291669 0.001995559 -0.000625359 -0.004416889 -0.003645219 0.001744773 -0.005351404 -0.008131220 -0.003906984 -0.003806935 -0.001868774 0.001931567 -0.001275377 -0.003354849 0.001680759 -0.003745470 -0.001821045 0.004136834 0.005061943 -0.003918841 0.005056912 0.003881210 0.006289366 0.001909908 0.003442876 0.004114447 0.001908375 0.004526521 -0.005431988 -0.004565666 0.007107102 0.002197486 -0.002000951 0.009183621 0.001324285 0.002372367 -0.000295359 -0.001419168 0.000227521 0.000371535 0.006704385 0.005917933 -0.003948590 -0.001056342 0.003474003 -0.001938029 0.002005668 0.011877213 0.002533318 -0.001554560 -0.000894932 0.002571263 -0.000106309 -0.000470216 0.000593151 0.001633441 0.000202799 0.000273825 0.044421753 0.009540625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1877.90520204857 -1877.90529626559 -0.000094217024 -1877.90529339329 0.000002872306 -1877.90546009665 -0.000166703359 -1877.90546458853 -0.000004491883 -1877.90546390784 0.000000680695 -1877.90546482395 -0.000000916110 -1877.90546486480 -0.000000040854 -1877.90546486530 -0.000000000499 -1877.90546486549 -0.000000000192 -1877.90546486547 0.000000000025 -1877.90546487 11 1.870656913468e+03 -8.930101579843e+03 2.926803911947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 -100.708688 -100.703542 -18.802270 -18.779507 -18.751088 -13.999191 -13.990166 -9.984137 -9.973982 -9.969813 -9.967834 -9.963380 -9.934055 -9.933454 -9.931269 -9.930702 -9.925470 -9.922539 -9.918928 -9.918572 -9.918227 -9.917768 -9.912179 -9.187519 -9.182537 -7.013511 -7.008377 -6.999540 -6.999035 -6.994467 -6.994254 -0.979547 -0.945391 -0.924318 -0.847626 -0.832466 -0.822354 -0.789614 -0.752921 -0.720444 -0.692280 -0.687301 -0.683376 -0.667203 -0.643140 -0.625136 -0.586971 -0.579817 -0.569082 -0.555526 -0.533762 -0.521877 -0.497243 -0.486821 -0.480499 -0.453571 -0.451951 -0.445633 -0.433328 -0.427882 -0.418181 -0.413493 -0.412332 -0.409894 -0.405663 -0.396243 -0.392573 -0.382471 -0.378194 -0.371170 -0.362913 -0.360463 -0.353843 -0.351272 -0.344938 -0.338959 -0.334249 -0.329569 -0.324493 -0.318463 -0.313351 -0.306893 -0.303405 -0.293816 -0.287717 -0.286146 -0.271870 -0.267717 -0.262221 -0.249357 -0.241993 -0.232399 -0.200943 -0.196058 -0.170199 -0.165245 -0.055136 -0.042715 -0.036666 -0.000330 0.021068 0.039438 0.055167 0.071764 0.078638 0.085443 0.088854 0.096526 0.099882 0.104254 0.105224 0.111319 0.114062 0.118733 0.122264 0.130090 0.132576 0.136120 0.140051 0.141796 0.145711 0.149803 0.153483 0.154708 0.160042 0.167998 0.172055 0.175257 0.184116 0.186511 0.193327 0.196840 0.199463 0.201704 0.203987 0.213285 0.215632 0.220075 0.223158 0.234309 0.240329 0.243551 0.257740 0.262180 0.263938 0.267575 0.268864 0.283881 0.292178 0.296966 0.310418 0.312558 0.319673 0.321451 0.330353 0.333685 0.337494 0.345173 0.347472 0.350138 0.358387 0.361221 0.366523 0.367892 0.374970 0.376441 0.380665 0.384756 0.390581 0.392330 0.397833 0.406117 0.412444 0.414239 0.418922 0.430127 0.439122 0.440846 0.445575 0.463654 0.464875 0.475534 0.481386 0.496226 0.509379 0.510698 0.518939 0.531854 0.548231 0.556388 0.564514 0.591333 0.597817 0.606434 0.616248 0.649621 0.658511 0.675549 0.688877 0.693420 0.703930 0.723721 0.726522 0.745674 0.759097 0.771017 0.798171 0.799645 0.822102 0.836914 0.843383 0.856956 0.870126 0.874725 0.886358 0.886741 0.902274 0.907414 0.913912 0.928533 0.944214 0.945543 0.959438 0.964550 0.975067 0.981295 0.990421 0.993759 1.009047 1.024879 1.034978 1.046993 1.060496 1.064601 1.068797 1.089100 1.105203 1.107131 1.125527 1.132403 1.143845 1.148390 1.153575 1.163073 1.178741 1.184885 1.206667 1.225286 1.240063 1.251456 1.291241 1.320530 1.324157 1.351038 1.396855 1.418633 1.451872 1.496290 1.513804 1.583173 1.694098 1.716036 1.822099 5.870268 5.880865 5.906200 5.907630 5.914980 5.970743 8.766045 8.857712 22.236653 22.451004 22.473399 22.497139 22.531891 22.559299 22.562419 22.575791 22.593704 22.608966 22.619372 22.632494 22.658628 22.666572 22.677216 22.764266 31.522376 31.544516 41.488038 41.530680 41.563808 217.659454 217.768289 137.016921 137.016906 29.116132 29.118540 29.118364 22.049935 22.049457 15.956513 15.955553 15.956625 15.959435 15.957819 15.957552 15.958507 15.954228 15.958482 15.954913 15.957628 15.954243 15.957586 15.957915 15.957771 15.957080 21.398375 21.398111 20.478963 20.479015 20.497793 20.498012 20.497689 20.497561 2.504138 2.550790 2.389878 1.746710 1.837960 1.900018 2.587745 2.405309 1.735341 1.500578 1.886693 1.654826 1.913611 1.648730 1.623659 1.694990 1.537433 1.569498 1.761782 1.685019 1.446455 1.316547 1.500289 1.353612 1.199225 1.276020 1.326438 1.819637 1.230003 1.346396 1.313199 1.404841 1.361844 1.183577 1.459482 1.302360 1.370982 1.378978 1.261146 1.169623 1.411550 1.809301 1.532477 1.452793 1.464798 1.349988 1.338089 1.556436 1.508374 1.281140 1.225761 2.013705 1.876023 1.735966 1.760189 2.365316 2.392576 2.157291 2.041154 2.146409 1.618344 1.956883 2.231650 1.710475 1.692784 1.492934 1.764816 2.637774 2.670271 1.635186 1.907897 1.876261 1.801822 1.115452 1.557712 1.588246 1.345704 1.295659 1.418300 1.464282 1.377212 1.244773 1.550004 1.422636 1.289013 1.326186 1.370138 1.474884 1.344841 1.366803 1.545433 1.324117 1.334793 1.518742 1.376168 1.331987 1.459371 1.321204 1.469988 1.517551 1.543598 1.288632 1.289582 1.544651 1.508617 1.202129 1.549434 1.535866 1.887105 1.620309 1.649165 1.322524 1.491300 1.519253 1.415795 1.633883 1.355328 1.462162 1.839939 1.846156 1.728357 1.481520 1.708625 1.447268 2.005471 1.878882 1.688811 1.661713 1.756284 2.051132 1.830102 1.697039 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-0.21870 -1.29527 0.40085 0.77020 -0.43298 -1.28436 1.17702 0.73978 -0.37001 -0.15300 -0.36507 0.22275 0.63855 -0.95684 0.37048 0.15998 0.07974 -0.08264 -0.22225 -0.28348 0.08000 0.03759 0.12029 -0.44281 -0.94781 -1.34777 -1.03663 2.11871 -1.77700 0.96469 0.75458 0.91898 0.70990 2.24637 -0.24547 -0.03951 0.03360 -0.37841 -0.03788 -0.48374 -0.00291 0.00237 0.11310 0.00792 -0.03285 -0.01031 -0.23187 0.13188 -0.08752 0.01731 -0.00349 -0.12906 -0.00593 -0.01828 -0.08863 -0.01346 0.01088 0.00212 0.01569 -0.04595 0.01046 0.00503 0.01889 0.07697 0.00318 -0.00101 0.01723 -0.00155 -0.06530 -0.04662 0.02822 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97466 1.01016 1.08983 0.92617 1.78532 1.79937 1.80270 0.22854 0.22756 0.22768 0.70236 0.88057 0.91871 0.63523 0.88868 0.97470 0.74383 1.22402 0.97456 1.01044 1.08783 0.92846 1.79065 1.79719 1.79970 0.22825 0.22781 0.22802 0.76929 0.85183 0.87944 0.73356 0.85979 0.92407 1.13243 0.85935 0.94995 0.90145 1.01486 1.10777 1.27779 0.21962 0.34453 0.44047 1.13234 0.85950 0.94170 0.92202 1.09751 1.14173 1.20191 0.40348 0.36470 0.40864 1.13229 0.85940 0.93928 0.91208 1.13523 1.13426 1.16746 0.33285 0.31789 0.35039 1.15940 0.83090 0.82932 0.75541 0.90949 0.89734 1.20196 0.05861 0.05512 0.39614 1.15929 0.83108 0.81947 0.72960 0.92210 0.93354 1.18028 0.09399 0.05786 0.37429 1.17435 0.81415 0.73417 0.62585 0.90472 0.82870 0.89322 0.11642 0.10024 0.16446 1.17435 0.81415 0.73364 0.63196 0.88551 0.84985 0.88968 0.11530 0.13340 0.14672 1.17434 0.81420 0.73455 0.60610 0.82042 0.91547 0.89708 0.07564 0.13902 0.17365 1.17432 0.81417 0.73289 0.61908 0.89143 0.81768 0.93094 0.13225 0.03806 0.19851 1.17434 0.81418 0.73291 0.64365 0.80642 0.95072 0.87635 0.04680 0.21689 0.15144 1.17441 0.81414 0.74434 0.61112 0.86803 0.76633 0.95107 0.13763 0.06506 0.18260 1.17441 0.81415 0.74458 0.61443 0.75538 0.93233 0.89833 0.07336 0.15615 0.16016 1.17451 0.81399 0.75123 0.52543 0.74767 0.90313 0.87722 0.01768 0.14169 0.06854 1.17429 0.81433 0.73464 0.70186 0.91599 0.82711 0.93444 0.19593 0.12218 0.22370 1.17442 0.81408 0.74868 0.62958 0.99273 0.77907 0.81580 0.22267 0.05627 0.11859 1.17441 0.81400 0.77403 0.25849 0.84188 0.87092 0.82986 -0.00139 -0.15432 0.12975 1.17444 0.81393 0.74025 0.71312 0.78340 0.88666 0.87851 0.00936 0.04802 0.23015 1.17434 0.81410 0.75331 0.52534 0.88387 0.94300 0.80487 -0.02408 0.18618 0.23945 1.17435 0.81408 0.75216 0.51218 0.88315 0.92947 0.81405 -0.05339 0.17993 0.20108 1.17437 0.81409 0.75188 0.53309 0.94276 0.88011 0.79515 0.16184 -0.01036 0.18710 1.17447 0.81403 0.74761 0.64779 0.82353 0.88157 0.83645 -0.03152 0.00558 0.20315 0.51819 0.27759 0.50974 0.29994 0.51135 0.28810 0.51638 0.23516 0.51435 0.27886 0.50970 0.30161 0.50917 0.29990 0.51335 0.25961 0.51127 0.23502 0.51388 0.29149 0.51197 0.29690 0.51598 0.27294 0.51563 0.26860 0.51211 0.29461 0.51382 0.28639 0.50900 0.29151 0.51440 0.26703 0.51509 0.24934 0.51004 0.23923 0.51165 0.25148 0.48664 0.16889 0.50403 0.18110 0.50713 0.21262 0.51113 0.23372 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 45 46 47 Cl Cl O O O N N 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 H H H H -0.040106 -0.058759 -0.248229 -0.473534 -0.281138 -0.093683 -0.101514 -0.356279 -0.374555 -0.350448 -0.349320 -0.413700 -0.314738 -0.323272 -0.021090 -0.644472 -0.351873 0.462353 -0.277836 -0.300378 -0.207039 -0.230030 -0.102671 0.204215 0.190320 0.200548 0.248460 0.206791 0.188685 0.190932 0.227033 0.253702 0.194627 0.191130 0.211079 0.215764 0.193283 0.199791 0.199495 0.218569 0.235565 0.250725 0.236870 0.344469 0.314861 0.280242 0.255151 0.00000 -2.24004097e-01 2.59125260e+00 -3.83379395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5694 6.5863 -0.9745 6.6823 -162.8347 -145.9294 -153.3442 -3.2492 -4.0867 -0.8546 -8.7986 8.1067 0.6919 -3.2492 -4.0867 -0.8546 -120.1460 215.4405 -88.2793 15.3206 154.6246 -51.0814 -29.5836 51.9583 -5.1195 31.3813 -11256.6364 -4307.4167 -1094.1843 462.6157 -1274.9245 427.6984 459.8612 -1233.1801 480.5175 -2956.2179 -2122.0542 -933.8334 156.1007 -428.7173 192.4799 0 -1877.9054649 4.694E-9 1.254E-5 -6.5415387,6.0271179,0.5144209,-2.4157087,-3.0383565,-0.6353947 C01 [X(C16H24Cl2N2O3)] -0.2240041 2.5912526 -0.3833794 @ -0.000022448 -0.000010339 -0.000004550 -0.000001838 0.000005199 0.000000335 -0.000007208 -0.000008533 -0.000005022 -0.000018115 0.000013451 -0.000030268 0.000005868 -0.000016842 -0.000005394 0.000021429 -0.000006114 0.000002033 -0.000029842 0.000000560 0.000023670 -0.000003087 0.000031025 0.000013032 0.000020229 -0.000021928 0.000010673 -0.000018980 -0.000003775 -0.000010306 0.000004123 -0.000002468 0.000006177 0.000000683 0.000008208 -0.000003678 0.000007208 -0.000002094 -0.000002163 0.000007360 -0.000001939 0.000001335 0.000034452 -0.000027742 0.000011041 0.000020576 -0.000016774 0.000020415 -0.000002516 -0.000003033 -0.000008523 -0.000030072 0.000013564 0.000006605 0.000043395 0.000031986 -0.000003819 -0.000004924 0.000002231 0.000003610 -0.000016934 -0.000008291 -0.000002273 0.000003111 -0.000007901 0.000007286 0.000014412 0.000016111 -0.000010981 0.000005753 0.000017196 -0.000006264 -0.000008016 -0.000007130 -0.000002514 -0.000006209 0.000002462 -0.000019346 0.000007584 -0.000024681 -0.000001551 -0.000001276 -0.000002046 -0.000000061 0.000003792 -0.000001865 0.000004013 0.000000435 0.000002588 0.000001992 0.000010351 -0.000001028 -0.000006718 -0.000018888 -0.000003395 -0.000008215 -0.000006653 0.000010177 0.000015752 0.000000638 -0.000004542 -0.000001031 0.000001374 -0.000002867 -0.000000333 0.000001692 -0.000002224 -0.000003520 0.000001264 -0.000001034 -0.000005065 -0.000007197 0.000004995 -0.000014512 -0.000000074 -0.000004795 -0.000003479 0.000009907 0.000008573 0.000000003 -0.000008780 -0.000007123 -0.000008796 -0.000013602 0.000019555 0.000033326 0.000012344 0.000003135 0.000011536 -0.000011098 -0.000010960 0.000016948 0.000000356 0.000010614 -0.000013734 0.000001646 0.000002404 -0.000001911 -0.000002226 0.000007429 -0.000005753 339.08879999999976 AuxInfo=1/0/N:16,22,20,9,8,10,11,13,14,21,12,17,23,15,19,18,2,1,7,6,4,3,5/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,13.3,15.3,16.3/rA:47ClClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s4s12;s7;s5s15;s5;s1s18;s18;s19;s20;s2s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000211284 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H24Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.08879999999976 0 1 AuxInfo=1/0/N:16,22,20,9,8,10,11,13,14,21,12,17,23,15,19,18,2,1,7,6,4,3,5/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,13.3,15.3,16.3/rA:47ClClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s4s12;s7;s5s15;s5;s1s18;s18;s19;s20;s2s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21822.inp" -scrdir="/scratch/" chk=000211284-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 000211284 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 35 35 16 16 16 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 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 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 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| 0.000332 0.000081 0.085155 0.025151 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.388533e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2254.7352873119 294 672 294 96 96 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 47 47 47 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 0 0 0 339.08879999999976 AuxInfo=1/0/N:16,22,20,9,8,10,11,13,14,21,12,17,23,15,19,18,2,1,7,6,4,3,5/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,13.3,15.3,16.3/rA:47ClClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s4s12;s7;s5s15;s5;s1s18;s18;s19;s20;s2s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551364 0.000000 5.740684 11.270234 0.000000 5.888986 7.017280 9.530095 0.000000 2.976565 6.040069 6.921770 3.091837 0.000000 5.073811 10.387735 2.908476 7.082734 5.023380 0.000000 5.570701 9.330615 6.645175 3.797587 3.468267 3.813216 0.000000 5.365224 10.258190 4.319093 6.019594 4.444217 1.481511 2.515286 0.000000 4.878684 9.342581 5.311336 4.842103 3.599272 2.502197 1.482999 1.546516 0.000000 6.334215 11.745568 2.484741 8.421504 6.409532 1.485223 4.974519 2.476742 3.798856 0.000000 3.935852 9.392461 2.484207 7.055764 4.486704 1.487516 4.413039 2.475381 3.177967 2.433474 0.000000 5.358603 8.322991 7.634720 2.505424 2.926803 4.939542 1.478161 3.823657 2.498239 6.244214 5.274977 0.000000 6.551138 12.092835 1.471911 9.534450 7.261024 2.473809 6.248760 3.818577 4.921038 1.538242 2.865419 7.392701 0.000000 4.309335 9.851895 1.474086 8.366581 5.657138 2.476439 5.816808 3.817818 4.465373 2.868095 1.536049 6.604153 2.406226 0.000000 5.431923 7.703777 8.322215 1.474827 2.520174 5.791691 2.491506 4.642293 3.609766 7.066124 5.862748 1.550219 8.256238 7.264613 0.000000 7.026903 10.700685 7.394402 4.612844 4.892925 4.494847 1.474593 3.101749 2.490133 5.356656 5.415776 2.477004 6.738753 6.785229 3.412383 0.000000 4.382269 6.961286 7.575011 2.427102 1.481279 5.389938 3.046112 4.452923 3.717328 6.659746 5.107932 2.558591 7.748960 6.479132 1.531605 4.252570 0.000000 2.809080 4.646791 7.787145 3.434518 1.396236 6.193444 4.775845 5.769798 4.879313 7.590026 5.472795 3.990653 8.289324 6.431562 3.434113 6.181367 2.493537 0.000000 1.818606 4.093991 7.413961 4.797781 2.401659 6.304233 5.682854 6.212670 5.440298 7.664654 5.348331 5.050495 8.109704 5.997257 4.745584 7.144042 3.741148 1.420379 0.000000 4.119031 4.113909 9.191967 3.078261 2.492933 7.487294 5.536776 6.913516 5.926699 8.886614 6.847540 4.497491 9.658755 7.846287 3.629022 6.816291 2.990023 1.418058 2.436627 0.000000 2.776983 2.789381 8.510181 5.654986 3.710681 7.630980 7.020525 7.606322 6.804936 8.971307 6.608778 6.262483 9.305943 7.085976 5.875208 8.466950 4.936683 2.471028 1.406297 2.835931 0.000000 4.630135 2.800033 10.109116 4.279100 3.765955 8.643297 6.903876 8.194773 7.205288 10.045116 7.880609 5.824085 10.695062 8.718772 5.007919 8.193072 4.385344 2.458908 2.811623 1.411688 2.457775 0.000000 4.085611 1.823750 9.791240 5.419104 4.216806 8.688093 7.528726 8.476922 7.564339 10.065091 7.760965 6.569895 10.521562 8.372172 5.959525 8.910189 5.169978 2.823056 2.415588 2.431730 1.408581 1.406511 0.000000 6.459840 11.289779 4.795506 6.595255 5.402751 2.100088 2.856132 1.106682 2.184730 2.525696 3.384850 4.294118 3.980464 4.567916 5.200267 2.882291 5.236024 6.756788 7.273657 7.828895 8.669041 9.145914 9.497979 0.000000 5.320239 10.042689 4.623682 5.798257 4.155848 2.171350 2.657134 1.119055 2.176370 2.966415 2.658988 3.916601 4.341612 4.139138 4.361113 3.316279 3.950750 5.504453 6.038530 6.599190 7.438352 7.903742 8.248125 1.790201 0.000000 5.410784 9.854692 5.492749 5.424372 4.420815 2.776907 2.171905 2.174192 1.117041 3.958214 3.676288 2.975783 4.924053 4.704447 4.345890 2.763502 4.661005 5.585796 6.047291 6.607965 7.348202 7.823855 8.129411 2.468920 3.089739 0.000000 3.792584 8.334640 5.145176 4.580089 2.781706 2.682562 2.095708 2.170192 1.103801 4.143038 2.824687 2.568289 5.050213 4.053291 3.486174 3.405435 3.289197 3.966283 4.389344 5.124892 5.746445 6.332183 6.574846 3.083569 2.573826 1.790375 0.000000 7.181188 12.504306 3.432052 8.672707 6.989315 2.122370 5.008294 2.687416 3.938311 1.106850 3.392697 6.355993 2.171732 3.859097 7.305315 5.094495 7.116014 8.233318 8.419200 9.473076 9.752425 10.685197 10.792217 2.274897 3.339079 3.899107 4.525586 0.000000 6.619495 11.956645 2.767517 8.612277 6.568663 2.166311 5.276476 2.806978 4.299328 1.119911 2.739986 6.590556 2.175629 3.303464 7.204916 5.634482 6.673041 7.766344 7.892190 9.033751 9.205240 10.208964 10.267224 2.849903 2.874218 4.684203 4.631314 1.802066 0.000000 4.232377 9.521795 2.765829 7.201205 4.590059 2.157797 4.713218 2.794370 3.723267 2.727117 1.119835 5.622427 3.294701 2.176546 5.955289 5.684465 5.025931 5.585510 5.529577 6.915804 6.784496 7.961912 7.887684 3.658688 2.525380 4.428450 3.425902 3.742470 2.555298 0.000000 2.957698 8.359274 3.429010 6.209451 3.528798 2.135094 4.001752 2.695067 2.840659 3.398054 1.104412 4.593467 3.859822 2.166295 5.137225 5.213556 4.348692 4.441262 4.299660 5.829823 5.578266 6.836300 6.713342 3.751450 2.856628 3.404202 2.141586 4.235204 3.756106 1.795247 0.000000 4.573236 7.608052 7.324055 2.772266 2.532688 4.818326 2.137288 3.982927 2.519155 6.232571 4.980472 1.104864 7.199857 6.161482 2.165097 3.324457 2.757313 3.428531 4.303610 4.075097 5.479222 5.302658 5.882950 4.619746 4.211125 2.850651 2.193502 6.444847 6.689898 5.470115 4.152600 0.000000 6.323617 8.908399 8.506489 2.686834 3.932901 5.735196 2.152380 4.586463 3.233700 6.978358 6.229357 1.115332 8.139677 7.515185 2.179937 2.534693 3.504396 4.843215 5.923716 5.144093 7.041818 6.397940 7.227414 4.858201 4.790302 3.411254 3.478016 6.944776 7.386205 6.637588 5.583940 1.784979 0.000000 6.642411 12.133070 2.122727 9.618791 7.446440 2.741848 6.334567 4.092116 4.927381 2.175594 3.276382 7.392201 1.111758 2.681279 8.414161 6.804795 8.034977 8.430593 8.208516 9.794209 9.368811 10.798783 10.593154 4.219949 4.833006 4.691436 5.052477 2.479990 3.095219 3.983543 4.079561 7.104885 8.050235 0.000000 7.562290 13.109454 2.062129 10.510613 8.266408 3.439908 7.136764 4.655669 5.876280 2.193643 3.849292 8.353921 1.102869 3.334436 9.191367 7.497797 8.678863 9.312880 9.136420 10.678355 10.324407 11.723150 11.547639 4.648784 5.092658 5.876689 6.084596 2.555994 2.482625 4.081777 4.892201 8.227188 9.080417 1.811177 0.000000 3.943970 9.368618 2.063085 8.642538 5.734228 3.440936 6.480288 4.651856 5.215428 3.848664 2.190203 7.133927 3.333069 1.102448 7.624175 7.566941 6.662582 6.320483 5.701791 7.730029 6.660980 8.474102 7.993866 5.492679 4.791808 5.560068 4.635941 4.890239 4.086262 2.484465 2.543996 6.629632 8.106643 3.669494 4.113521 0.000000 4.368796 9.830492 2.123577 8.432376 5.846798 2.750700 5.902883 4.097940 4.465527 3.285074 2.176160 6.585853 2.684062 1.111278 7.419529 6.859055 6.785307 6.556267 6.062038 7.958727 7.096223 8.785768 8.394374 4.799667 4.652407 4.460766 4.030244 4.081696 3.995822 3.097388 2.483521 6.023210 7.405775 2.477436 3.670759 1.810371 0.000000 6.345681 8.618762 8.726314 2.127758 3.427264 6.119497 2.675817 4.816263 4.013089 7.250602 6.325033 2.178028 8.563257 7.803322 1.113471 3.183382 2.135483 4.391598 5.719472 4.506046 6.854668 5.870441 6.894147 5.199927 4.407034 4.785271 4.135541 7.403406 7.275679 6.294750 5.747114 3.078712 2.563558 8.801015 9.420949 8.212141 8.047184 0.000000 7.482065 11.151915 7.686374 5.134449 5.544071 4.802367 2.172480 3.586160 2.824286 5.629447 5.859421 2.905241 6.906818 7.093853 4.120848 1.118828 5.085786 6.763215 7.652330 7.395348 8.938575 8.722292 9.398406 3.237221 4.079799 2.635585 3.769223 5.222860 6.082876 6.298634 5.659685 3.565404 2.643288 6.802533 7.665513 7.950786 7.004827 4.030990 0.000000 7.606226 10.807271 8.377149 4.258523 5.154479 5.498866 2.122463 4.059167 3.434248 6.350487 6.315721 2.645970 7.769593 7.741128 3.195002 1.104866 4.252849 6.370704 7.486101 6.795215 8.758104 8.173094 9.039382 3.866170 4.060864 3.789443 4.211225 6.103797 6.522997 6.478440 6.050712 3.680723 2.479546 7.883685 8.508314 8.461367 7.861609 2.678584 1.799236 0.000000 7.399361 11.407608 6.994451 5.504224 5.443025 4.179595 2.129331 2.774337 2.760624 4.776913 5.226179 3.414137 6.241417 6.587419 4.188241 1.103893 4.775281 6.801029 7.696466 7.534011 9.065075 8.929011 9.594381 2.261520 2.910407 3.097162 3.775074 4.427655 4.933073 5.381077 5.245603 4.207710 3.619523 6.419609 6.885274 7.413306 6.772692 3.835772 1.797645 1.777305 0.000000 4.545412 7.796798 6.866268 3.364855 2.049401 4.682981 2.749246 3.698321 3.310626 5.832116 4.457065 2.837323 6.995413 5.910387 2.141333 3.890707 1.102148 3.268053 4.302949 3.979956 5.591168 5.340458 5.998267 4.460530 3.018851 4.375531 3.043123 6.299422 5.733306 4.233867 3.884510 3.183062 3.852058 7.388153 7.862064 6.150048 6.343657 2.365384 4.841014 4.003126 4.175778 0.000000 4.843955 6.619558 8.380806 2.592331 2.135615 6.359635 4.080296 5.447956 4.810710 7.577360 5.956290 3.515957 8.652723 7.291081 2.183505 5.172504 1.105473 2.620610 3.912173 2.700736 4.909768 3.995230 4.915863 6.218737 4.825027 5.765861 4.363854 8.077904 7.489347 5.740482 5.206404 3.732090 4.334083 9.002037 9.553935 7.355829 7.666143 2.543010 6.047028 5.012510 5.662677 1.810029 0.000000 6.601059 7.638162 10.044929 0.990204 3.901829 7.474383 3.966616 6.363089 5.088060 8.799492 7.603943 2.601714 9.933228 8.903718 2.032970 4.545095 3.292556 4.264129 5.563229 3.889231 6.382468 4.978986 6.114814 6.821942 6.263834 5.505174 4.960486 8.941741 9.063080 7.837151 6.781298 2.938365 2.352640 9.939017 10.908132 9.262789 8.884557 2.489670 4.894212 4.104151 5.531484 4.131322 3.553491 0.000000 4.979005 4.975724 9.665782 2.219368 2.752605 7.705195 5.247365 6.934230 5.902332 9.088034 7.238585 4.111595 10.001668 8.376714 3.021132 6.382587 2.710736 2.171545 3.426203 1.093521 3.927453 2.176540 3.424350 7.750276 6.583004 6.598462 5.264358 9.579963 9.207270 7.277520 6.270412 3.920743 4.628209 10.151975 11.004832 8.367264 8.509336 3.778661 6.986005 6.200615 7.144928 3.784282 2.300046 3.041866 0.000000 2.898985 2.929969 8.483148 6.702107 4.576136 7.954039 7.790289 8.120106 7.404620 9.233092 6.830145 7.125486 9.391415 7.074069 6.855521 9.253042 5.880298 3.458419 2.174750 3.928510 1.092595 3.450728 2.185762 9.202438 8.005108 7.885374 6.312588 10.067309 9.493620 7.039528 5.851082 6.279294 7.920260 9.423600 10.387239 6.531255 7.039483 7.843422 9.685570 9.627281 9.806579 6.438572 5.904142 7.407251 5.019816 0.000000 5.723432 2.934710 11.174438 4.556216 4.663540 9.622831 7.610990 9.086596 8.054157 11.027843 8.912714 6.438784 11.729850 9.791891 5.511153 8.813270 5.058505 3.448952 3.904960 2.177380 3.446352 1.093415 2.176188 9.995577 8.770361 8.662574 7.243293 11.632482 11.174983 8.971767 7.874667 6.007936 6.888698 11.833212 12.756552 9.559907 9.857590 6.282090 9.335541 8.676688 9.592131 6.062361 4.534073 5.162890 2.510787 4.352674 0.000000 C16H24Cl2N2O3 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 0 0 0 339.08879999999976 AuxInfo=1/0/N:16,22,20,9,8,10,11,13,14,21,12,17,23,15,19,18,2,1,7,6,4,3,5/E:(6,7)(8,9)/CRV:2.3,3.3,10.3,13.3,15.3,16.3/rA:47ClClOOONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s7;s3s10;s3s11;s4s12;s7;s5s15;s5;s1s18;s18;s19;s20;s2s21s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s4;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2842568 0.1059275 0.0792289 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= 18915 NPrTT= 93218 LenC2= 15472 LenP2D= 46526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.93D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1877.55444187649 -1877.63050654465 -0.076064668162 -1877.87564269644 -0.245136151792 -1877.87606461164 -0.000421915195 -1877.90396203116 -0.027897419526 -1877.90522975276 -0.001267721595 -1877.90528994892 -0.000060196157 -1877.90531109695 -0.000021148036 -1877.90521964110 0.000091455848 -1877.90522343237 -0.000003791271 -1877.90522190706 0.000001525312 -1877.90522528509 -0.000003378024 -1877.90522534828 -0.000000063190 -1877.90522535004 -0.000000001761 -1877.90522535038 -0.000000000338 -1877.90522535039 -0.000000000009 -1877.90522535 16 1.870657688265e+03 -8.930102507306e+03 2.926804306379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 3.95D+02 9.14D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.11D+02 2.52D+00. 141 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 9.27D-01 1.63D-01. 141 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 9.33D-04 3.61D-03. 84 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.59D-07 2.45D-05. 7 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.63D-11 2.84D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.58D-15 5.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 657 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.948 8.105 230.037 4.730 7.955 136.072 461.423 7.561 380.002 11.346 25.025 231.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6470.400S 2017-11-19T23:12:28.000+01:00 -100.70868 -100.70356 -18.80226 -18.77950 -18.75109 -13.99917 -13.99016 -9.98413 -9.97398 -9.96981 -9.96783 -9.96337 -9.93405 -9.93346 -9.93126 -9.93070 -9.92546 -9.92254 -9.91891 -9.91857 -9.91821 -9.91775 -9.91218 -9.18751 -9.18255 -7.01350 -7.00840 -6.99953 -6.99902 -6.99448 -6.99427 -0.97955 -0.94539 -0.92432 -0.84762 -0.83246 -0.82235 -0.78961 -0.75292 -0.72044 -0.69228 -0.68730 -0.68337 -0.66720 -0.64314 -0.62513 -0.58697 -0.57982 -0.56908 -0.55552 -0.53376 -0.52187 -0.49724 -0.48682 -0.48049 -0.45356 -0.45194 -0.44562 -0.43332 -0.42787 -0.41818 -0.41350 -0.41233 -0.40989 -0.40566 -0.39624 -0.39257 -0.38247 -0.37819 -0.37117 -0.36291 -0.36046 -0.35384 -0.35127 -0.34494 -0.33896 -0.33425 -0.32957 -0.32449 -0.31846 -0.31335 -0.30690 -0.30340 -0.29381 -0.28771 -0.28614 -0.27187 -0.26771 -0.26222 -0.24936 -0.24198 -0.23240 -0.20094 -0.19606 -0.17019 -0.16526 -0.05513 -0.04271 -0.03666 -0.00033 0.02107 0.03944 0.05518 0.07177 0.07863 0.08545 0.08885 0.09653 0.09988 0.10426 0.10523 0.11132 0.11406 0.11874 0.12227 0.13011 0.13259 0.13612 0.14006 0.14180 0.14572 0.14981 0.15349 0.15472 0.16004 0.16800 0.17205 0.17525 0.18412 0.18651 0.19333 0.19684 0.19947 0.20170 0.20400 0.21330 0.21562 0.22009 0.22317 0.23433 0.24034 0.24356 0.25775 0.26218 0.26395 0.26758 0.26887 0.28389 0.29218 0.29698 0.31042 0.31255 0.31967 0.32147 0.33035 0.33368 0.33750 0.34518 0.34749 0.35013 0.35839 0.36121 0.36653 0.36791 0.37499 0.37644 0.38068 0.38477 0.39062 0.39234 0.39786 0.40613 0.41246 0.41424 0.41895 0.43014 0.43914 0.44085 0.44558 0.46368 0.46487 0.47553 0.48141 0.49624 0.50940 0.51072 0.51897 0.53189 0.54827 0.55639 0.56453 0.59134 0.59785 0.60642 0.61627 0.64962 0.65853 0.67554 0.68889 0.69342 0.70391 0.72374 0.72654 0.74568 0.75913 0.77102 0.79820 0.79960 0.82211 0.83692 0.84339 0.85698 0.87014 0.87473 0.88636 0.88674 0.90228 0.90744 0.91392 0.92854 0.94421 0.94556 0.95945 0.96456 0.97508 0.98131 0.99043 0.99374 1.00904 1.02486 1.03497 1.04700 1.06049 1.06460 1.06880 1.08909 1.10518 1.10713 1.12552 1.13240 1.14384 1.14839 1.15357 1.16306 1.17875 1.18489 1.20666 1.22528 1.24005 1.25145 1.29125 1.32052 1.32414 1.35104 1.39686 1.41863 1.45190 1.49628 1.51379 1.58315 1.69411 1.71604 1.82210 5.87022 5.88083 5.90619 5.90761 5.91499 5.97075 8.76601 8.85769 22.23666 22.45101 22.47340 22.49714 22.53190 22.55930 22.56243 22.57581 22.59371 22.60897 22.61938 22.63250 22.65864 22.66658 22.67723 22.76427 31.52239 31.54452 41.48805 41.53068 41.56382 217.65944 217.76829 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 45 46 47 Cl Cl O O O N N 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 H H H H -0.040019 -0.058779 -0.248290 -0.473652 -0.281172 -0.093599 -0.101503 -0.355956 -0.374689 -0.350621 -0.349254 -0.413489 -0.314608 -0.323244 -0.020932 -0.644497 -0.351903 0.462424 -0.277970 -0.300325 -0.207003 -0.230028 -0.102659 0.204151 0.190187 0.200518 0.248466 0.206849 0.188667 0.190864 0.227043 0.253646 0.194575 0.191074 0.211064 0.215760 0.193264 0.199769 0.199491 0.218555 0.235582 0.250757 0.236826 0.344482 0.314806 0.280248 0.255125 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C -0.040019 -0.058779 -0.248290 -0.129170 -0.281172 -0.093599 -0.101503 0.038383 0.074295 0.044895 0.068652 0.034731 0.087531 0.085780 0.178837 0.009131 0.135679 0.462424 -0.277970 0.014481 0.073245 0.025097 -0.102659 0.00000 6.83425970e-01 2.53634241e+00 -1.06764447e-01 2.91947753e+02 8.10536107e+00 2.30037106e+02 4.73020592e+00 7.95494469e+00 1.36071867e+02 -15.1410 -12.5607 -5.6001 -0.0019 0.0005 0.0009 2.7514 13.7745 21.8634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1086 12.9445 21.7063 24.9486 34.4622 47.1162 58.7983 85.0964 92.6428 107.8188 140.4060 153.4676 164.9802 172.8640 188.7728 197.3532 221.7911 233.6225 239.5749 257.6176 276.2258 301.2365 307.9793 324.5502 331.4732 342.5358 368.7588 390.2925 397.9342 416.1041 436.3922 439.9929 455.9354 472.4755 503.1367 526.3224 544.5554 598.5345 606.8338 630.0921 679.6300 699.4628 759.9585 773.1993 795.4156 811.7024 815.1188 819.5675 837.9105 842.4422 857.5347 899.0995 904.3378 931.1319 941.2543 996.3961 1002.2331 1022.6994 1029.1877 1037.7607 1048.0925 1055.2918 1056.3625 1062.8131 1080.6007 1086.3783 1088.8589 1103.0308 1112.2527 1126.6548 1138.4703 1147.0168 1155.7492 1190.2010 1203.5150 1208.5492 1225.5808 1243.9722 1257.2687 1259.3072 1266.9747 1272.3942 1285.7627 1294.3251 1299.9976 1302.3329 1324.9175 1335.5890 1344.1528 1354.0108 1356.8366 1363.4537 1368.4206 1376.5309 1386.0330 1387.1573 1397.0928 1436.8503 1442.6931 1448.0428 1449.3498 1450.5234 1458.7288 1462.4241 1464.5310 1470.4600 1472.6097 1480.5425 1484.1909 1568.1100 1592.7235 2856.6184 2861.2180 2864.8363 2873.2388 2890.0489 2909.2461 2944.7557 2952.2843 2959.0553 3015.3625 3019.3212 3023.7407 3025.1844 3045.4489 3049.6898 3057.8401 3076.6884 3077.2533 3083.7401 3099.6453 3157.7837 3175.8157 3182.2335 3562.1925 5.5548 4.3925 5.0251 5.1003 7.5054 3.7766 4.7888 4.6099 3.8834 4.1956 2.9503 7.4868 6.3782 2.8521 2.0181 4.2536 2.6529 2.0610 1.8090 1.5075 3.2983 4.3095 2.4890 3.1824 5.1041 3.9054 5.7586 4.7076 2.1742 2.3302 4.6398 3.3553 2.4722 2.5973 5.0895 3.5249 4.1952 3.6017 2.0340 5.2565 5.8238 4.2862 2.9814 5.6298 1.6563 2.7239 1.6991 2.5022 2.6169 1.9924 1.3806 2.4284 2.8924 2.6480 1.3442 3.0541 2.7417 3.3399 2.3599 2.2575 2.3386 2.0126 2.0725 2.6533 2.4478 3.0614 2.2741 1.7866 1.6561 2.4424 2.5816 1.4853 1.4553 1.0715 1.4507 1.3906 2.4681 1.5801 1.3009 1.3414 1.3494 1.3134 1.1878 1.2513 1.3803 1.5679 1.3486 1.2622 1.3554 1.4475 3.7747 1.3179 1.2944 1.3958 1.9173 3.3242 1.3550 1.1571 1.0826 1.0893 1.1039 1.0950 1.0945 1.1665 1.9336 1.1426 1.0609 1.0828 1.0564 7.8937 7.2404 1.0695 1.0706 1.0562 1.0687 1.0693 1.0700 1.0829 1.0663 1.0665 1.0878 1.0607 1.0829 1.0812 1.0921 1.0901 1.0905 1.1004 1.0966 1.0976 1.1047 1.0891 1.0966 1.0936 1.0660 0.0006 0.0004 0.0014 0.0019 0.0053 0.0049 0.0098 0.0197 0.0196 0.0287 0.0343 0.1039 0.1023 0.0502 0.0424 0.0976 0.0769 0.0663 0.0612 0.0589 0.1483 0.2304 0.1391 0.1975 0.3304 0.2700 0.4614 0.4225 0.2028 0.2377 0.5206 0.3827 0.3028 0.3416 0.7591 0.5753 0.7330 0.7602 0.4413 1.2296 1.5849 1.2355 1.0145 1.9830 0.6174 1.0574 0.6651 0.9902 1.0825 0.8331 0.5981 1.1566 1.3937 1.3527 0.7016 1.7865 1.6226 2.0582 1.4728 1.4324 1.5136 1.3205 1.3626 1.7659 1.6841 2.1288 1.5886 1.2807 1.2071 1.8266 1.9714 1.1513 1.1453 0.8943 1.2380 1.1966 2.1842 1.4406 1.2116 1.2533 1.2762 1.2528 1.1570 1.2351 1.3744 1.5668 1.3948 1.3266 1.4428 1.5635 4.0943 1.4435 1.4281 1.5582 2.1701 3.7687 1.5583 1.4074 1.3275 1.3458 1.3663 1.3574 1.3722 1.4698 2.4435 1.4556 1.3555 1.3984 1.3710 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