Gaussian 09 GINC-KIMIK2035 CBGUSER 000156247 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 391.4208999999998 0 1 AuxInfo=1/0/N:19,15,16,18,11,8,17,7,13,14,10,12,6,9,5,2,1,3,4/E:(2,3)/CRV:7.3,10.3,12.3,19.1/rA:40BrBrClO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s1s7s9;s8s9;s4s5;s12;s2s6;s6;s6;s13s14;s9;s13;s7;s7;s8;s8;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30182.inp" -scrdir="/scratch/" chk=000156247.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156247 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 79 79 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 15 15 15 16 16 16 17 18 18 18 19 19 19 10 14 9 12 6 7 8 12 14 15 16 10 20 21 11 22 23 10 11 18 24 25 26 13 17 19 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 1.9684 1.8862 1.8105 1.2322 1.6092 1.5628 1.5582 1.5516 1.5429 1.5515 1.5539 1.5393 1.0949 1.0978 1.5319 1.0949 1.0946 1.5391 1.5416 1.5385 1.0956 1.098 1.0981 1.5271 1.4991 1.5288 1.0957 1.3446 1.0955 1.0952 1.0966 1.0932 1.0955 1.0966 1.0889 1.0942 1.0966 1.0952 1.0957 1.0964 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 8 5 5 5 14 14 15 5 5 5 10 10 20 5 5 5 11 11 22 3 3 3 10 10 11 1 1 1 7 7 9 8 8 8 9 9 25 4 4 5 12 12 12 17 17 19 2 2 6 6 6 6 28 28 29 6 6 6 31 31 32 13 13 14 9 9 9 35 35 36 13 13 13 38 38 39 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 12 8 12 12 14 15 16 15 16 16 10 20 21 20 21 21 11 22 23 22 23 23 10 11 18 11 18 18 7 9 24 9 24 24 9 25 26 25 26 26 5 13 13 17 19 27 19 27 27 6 17 17 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.4711 111.7773 105.6128 108.582 109.2294 109.075 110.4425 110.7927 110.2655 107.0663 111.1363 107.0428 114.3755 109.9258 109.9207 108.6261 107.9667 105.6424 113.6181 111.6597 110.2072 108.0223 107.6128 105.3054 109.7029 106.8956 107.1774 108.1137 114.3782 110.3239 107.9399 112.7634 102.7993 113.7372 109.3743 109.6334 112.5974 108.6594 108.8397 110.2406 110.2221 106.0529 122.2126 120.6969 117.0876 110.123 110.994 107.9146 110.0776 109.291 108.381 118.2217 118.2711 123.4891 111.9415 111.615 111.709 107.9872 107.047 106.2387 112.2957 111.9642 111.7724 107.7254 105.589 107.1245 125.4808 115.3888 119.1293 112.2127 110.9514 112.2237 107.2171 107.1996 106.7253 111.2196 111.4879 110.8468 108.0559 107.5403 107.5141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 8 8 5 5 15 15 16 16 5 5 5 14 14 14 16 16 16 5 5 5 14 14 14 15 15 15 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 3 3 3 10 10 10 11 11 11 4 4 4 5 5 5 12 12 19 19 27 27 12 12 12 17 17 17 27 27 27 2 2 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 14 15 16 14 15 16 14 15 16 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 4 13 4 13 4 13 2 17 2 17 2 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 9 24 1 9 24 1 9 24 9 25 26 9 25 26 9 25 26 1 7 24 1 7 24 1 7 24 8 25 26 8 25 26 8 25 26 35 36 37 35 36 37 35 36 37 17 19 27 17 19 27 14 34 14 34 14 34 38 39 40 38 39 40 38 39 40 13 34 13 34 166.8447 48.3838 -69.9361 -70.7032 170.8359 52.516 47.7895 -70.6715 171.0087 172.8581 50.3629 -65.5133 48.621 -73.8742 170.2496 -70.2225 167.2823 51.4061 -175.7714 61.7505 -54.9174 -51.1229 -173.6011 69.731 67.8177 -54.6604 -171.3283 119.3738 -61.2488 -1.8101 177.5674 -120.3464 59.0311 160.5924 -20.9841 -78.6953 99.7282 37.8806 -143.6959 55.3399 -65.8394 175.3768 -65.1497 173.6711 54.8873 175.5996 54.4204 -64.3634 47.371 -73.9733 165.8304 170.1849 48.8405 -71.3558 -73.2248 165.4309 45.2346 -178.895 -52.9748 69.9627 -55.6958 70.2244 -166.8381 58.4097 -175.6701 -52.7326 57.8757 -179.7077 -64.6452 -177.6605 -55.244 59.8186 -64.4243 57.9922 173.0548 -66.1286 170.5436 47.7482 177.6437 54.3158 -68.4796 54.3147 -69.0132 168.1914 -174.6804 63.7977 -52.9404 -56.6409 -178.1627 65.0992 69.1107 -52.4112 -169.1493 174.5985 -65.4867 53.8095 52.7614 172.6761 -68.0276 -69.3686 50.5461 169.8424 -140.4157 -18.2607 100.3607 40.1969 162.3518 -79.0268 -6.5291 173.0669 -129.2245 50.3714 111.8519 -68.5521 -179.7229 -59.0478 60.6868 -57.5415 63.1336 -177.1318 61.9375 -177.3874 -57.6528 176.9238 -2.6583 -1.499 178.9189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 12561 NPrTT= 60462 LenC2= 11815 LenP2D= 38433. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 242 RedAO= T EigKep= 1.19D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00238 0.00258 0.00266 0.00397 0.00470 0.00486 0.00624 0.00730 0.01178 0.01442 0.01693 0.01833 0.02486 0.02986 0.03710 0.03766 0.04016 0.04076 0.04414 0.04680 0.04881 0.04966 0.05052 0.05256 0.05276 0.05339 0.05506 0.05530 0.05580 0.05594 0.05594 0.05607 0.05637 0.05884 0.06084 0.06252 0.06496 0.06847 0.07057 0.07622 0.08086 0.08289 0.08381 0.08763 0.09249 0.10058 0.10817 0.11562 0.12823 0.13622 0.14337 0.14783 0.15442 0.15805 0.15979 0.15989 0.16000 0.16000 0.16000 0.16007 0.16018 0.16024 0.16038 0.16066 0.16132 0.16244 0.16292 0.17315 0.17939 0.18773 0.19091 0.20057 0.21765 0.24348 0.25174 0.25471 0.26073 0.26452 0.27319 0.27518 0.27540 0.27851 0.27854 0.28296 0.28821 0.28926 0.29469 0.29794 0.29954 0.31410 0.33880 0.33921 0.33956 0.34052 0.34063 0.34073 0.34077 0.34105 0.34160 0.34169 0.34188 0.34200 0.34222 0.34231 0.34257 0.34358 0.34416 0.34500 0.34609 0.34896 0.35883 0.54572 0.88822 RFO step: Lambda=-1.81309972D-07. 1 2 0.00133338 0.00000089 0.00000063 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.86817 3.76387 3.65120 2.37837 3.05137 2.95102 2.95318 2.92907 2.90153 2.95065 2.93858 2.92107 2.08653 2.08148 2.92347 2.08654 2.08628 2.90809 2.93253 2.89612 2.07806 2.08766 2.09145 2.89982 2.87897 2.92230 2.10756 2.55729 2.08722 2.08622 2.08652 2.08597 2.08410 2.08391 2.07063 2.09054 2.08428 2.07984 2.08726 2.08534 2.08311 1.93541 1.94057 1.87025 1.90091 1.90999 1.90627 1.87776 1.92950 1.93588 1.88503 1.94252 1.89278 1.97638 1.91859 1.91568 1.90416 1.86497 1.88110 1.95217 1.93653 1.89657 1.91623 1.90415 1.85530 1.88062 1.83418 1.85154 1.87724 2.02929 1.97866 1.87216 1.96560 1.78503 1.97685 1.93090 1.92359 1.94550 1.92281 1.93339 1.89383 1.90023 1.86588 2.13275 2.11494 2.03542 1.92330 1.96216 1.86097 1.95116 1.88479 1.87694 2.03161 2.03423 2.21542 1.95384 1.93393 1.91378 1.89306 1.88673 1.88042 1.93556 1.96417 1.91459 1.89899 1.87482 1.87255 2.14832 2.02953 2.10470 1.93419 1.92235 1.93188 1.89329 1.88307 1.89794 1.92566 1.93439 1.92749 1.89444 1.90090 1.87986 2.93568 0.88111 -1.21919 -1.22981 2.99881 0.89850 0.85215 -1.20242 2.98046 3.02830 0.89363 -1.17252 0.88744 -1.24723 2.96980 -1.19536 2.95315 0.88700 -3.07590 1.06104 -0.97273 -0.93814 -3.08438 1.16503 1.14698 -0.99927 -3.03304 2.04155 -1.08727 -0.05825 3.09611 -2.13774 1.01662 2.82440 -0.38666 -1.37561 1.69652 0.70022 -2.51084 0.86463 -1.25113 2.95854 -1.18548 2.98194 0.90843 2.99052 0.87476 -1.19875 0.86971 -1.26208 2.93783 2.95974 0.82794 -1.25534 -1.25227 2.89912 0.81584 -3.13187 -0.95204 1.21769 -0.98919 1.19064 -2.92281 1.04005 -3.06330 -0.89357 1.04976 -3.12994 -1.06905 -3.07570 -0.97222 1.08867 -1.04899 1.05450 3.11539 -1.20162 2.95314 0.77944 3.11230 0.98387 -1.18983 0.87261 -1.25581 2.85367 -3.03174 1.13103 -0.89376 -1.03132 3.13145 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2.08393 2.07067 2.09053 2.08426 2.07983 2.08727 2.08535 2.08313 1.93529 1.94070 1.87006 1.90090 1.90983 1.90662 1.87773 1.92969 1.93587 1.88492 1.94243 1.89282 1.97623 1.91874 1.91572 1.90412 1.86487 1.88120 1.95199 1.93659 1.89648 1.91634 1.90418 1.85538 1.88045 1.83407 1.85153 1.87734 2.02910 1.97901 1.87219 1.96544 1.78512 1.97692 1.93098 1.92348 1.94561 1.92296 1.93327 1.89381 1.90011 1.86586 2.13269 2.11502 2.03539 1.92289 1.96227 1.86113 1.95137 1.88457 1.87710 2.03147 2.03418 2.21551 1.95384 1.93383 1.91364 1.89310 1.88683 1.88052 1.93547 1.96414 1.91444 1.89904 1.87496 1.87263 2.14840 2.02947 2.10467 1.93401 1.92229 1.93167 1.89351 1.88316 1.89809 1.92559 1.93437 1.92747 1.89451 1.90097 1.87983 2.93500 0.88046 -1.22001 -1.23050 2.99815 0.89768 0.85184 -1.20269 2.98002 3.02897 0.89434 -1.17205 0.88803 -1.24660 2.97020 -1.19510 2.95346 0.88707 -3.07643 1.06044 -0.97341 -0.93875 -3.08506 1.16428 1.14638 -0.99993 -3.03378 2.04015 -1.08801 -0.05930 3.09572 -2.13890 1.01613 2.82631 -0.38648 -1.37355 1.69685 0.70221 -2.51058 0.86427 -1.25148 2.95822 -1.18585 2.98158 0.90810 2.99030 0.87455 -1.19894 0.87010 -1.26168 2.93824 2.96002 0.82824 -1.25502 -1.25213 2.89927 0.81600 -3.13171 -0.95202 1.21769 -0.98896 1.19073 -2.92275 1.04032 -3.06318 -0.89347 1.04984 -3.12971 -1.06883 -3.07559 -0.97195 1.08893 -1.04869 1.05494 3.11583 -1.20231 2.95249 0.77871 3.11176 0.98337 -1.19041 0.87166 -1.25673 2.85268 -3.03110 1.13143 -0.89326 -1.03088 3.13165 1.10696 1.23767 -0.88298 -2.90767 3.08195 -1.10597 0.99350 0.99230 3.08756 -1.09615 -1.19721 0.89806 2.99754 -2.43591 -0.24666 1.80641 0.69240 2.88165 -1.34847 -0.11929 2.98393 -2.31472 0.78849 1.90695 -1.27303 3.06802 -1.11626 0.96552 -1.04153 1.05738 3.13916 1.02445 3.12335 -1.07805 3.06812 -0.03349 -0.00217 -3.10379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000016 0.007709 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.916481e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 13 13 13 14 15 15 15 16 16 16 17 18 18 18 19 19 19 10 14 9 12 6 7 8 12 14 15 16 10 20 21 11 22 23 10 11 18 24 25 26 13 17 19 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 2.0469 1.9918 1.9321 1.2586 1.6147 1.5616 1.5628 1.55 1.5354 1.5614 1.555 1.5458 1.1041 1.1015 1.547 1.1041 1.104 1.5389 1.5518 1.5326 1.0997 1.1047 1.1067 1.5345 1.5235 1.5464 1.1153 1.3533 1.1045 1.104 1.1041 1.1038 1.1029 1.1028 1.0957 1.1063 1.103 1.1006 1.1045 1.1035 1.1023 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 7 7 8 5 5 5 14 14 15 5 5 5 10 10 20 5 5 5 11 11 22 3 3 3 10 10 11 1 1 1 7 7 9 8 8 8 9 9 25 4 4 5 12 12 12 17 17 19 2 2 6 6 6 6 28 28 29 6 6 6 31 31 32 13 13 14 9 9 9 35 35 36 13 13 13 38 38 39 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 12 8 12 12 14 15 16 15 16 16 10 20 21 20 21 21 11 22 23 22 23 23 10 11 18 11 18 18 7 9 24 9 24 24 9 25 26 25 26 26 5 13 13 17 19 27 19 27 27 6 17 17 28 29 30 29 30 30 31 32 33 32 33 33 14 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.8908 111.1862 107.1575 108.914 109.4342 109.221 107.5878 110.5523 110.9178 108.004 111.2984 108.4483 113.2384 109.9269 109.7601 109.1005 106.8548 107.7789 111.8509 110.9547 108.6653 109.7916 109.1 106.3008 107.7518 105.0905 106.0853 107.5579 116.2696 113.3687 107.2668 112.6208 102.2745 113.2652 110.6326 110.2134 111.4689 110.1691 110.7749 108.5083 108.875 106.9068 122.1976 121.1773 116.6209 110.1971 112.4235 106.6259 111.7932 107.9906 107.5407 116.4025 116.5529 126.934 111.9466 110.8058 109.6515 108.4641 108.1017 107.7401 110.8996 112.5385 109.6978 108.804 107.4191 107.2891 123.0896 116.2836 120.5904 110.8212 110.1425 110.6887 108.4774 107.8917 108.744 110.332 110.8323 110.4372 108.5433 108.9134 107.7079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 7 7 8 8 5 5 15 15 16 16 5 5 5 14 14 14 16 16 16 5 5 5 14 14 14 15 15 15 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 11 11 11 18 18 18 3 3 3 10 10 10 18 18 18 3 3 3 10 10 10 11 11 11 4 4 4 5 5 5 12 12 19 19 27 27 12 12 12 17 17 17 27 27 27 2 2 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 18 18 18 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 14 15 16 14 15 16 14 15 16 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 4 13 4 13 4 13 2 17 2 17 2 17 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 1 9 24 1 9 24 1 9 24 9 25 26 9 25 26 9 25 26 1 7 24 1 7 24 1 7 24 8 25 26 8 25 26 8 25 26 35 36 37 35 36 37 35 36 37 17 19 27 17 19 27 14 34 14 34 14 34 38 39 40 38 39 40 38 39 40 13 34 13 168.2021 50.4837 -69.8547 -70.4627 171.819 51.4805 48.8246 -68.8938 170.7678 173.5089 51.2015 -67.1804 50.8464 -71.4611 170.1571 -68.4892 169.2033 50.8215 -176.2359 60.7932 -55.7331 -53.7512 -176.7222 66.7515 65.7171 -57.2538 -173.7802 116.9724 -62.2961 -3.3374 177.3941 -122.4835 58.2481 161.826 -22.154 -78.8165 97.2035 40.1196 -143.8605 49.5394 -71.6845 169.5121 -67.9233 170.8528 52.0494 171.3441 50.1202 -68.6832 49.831 -72.312 168.325 169.5805 47.4375 -71.9255 -71.7496 166.1074 46.7444 -179.4428 -54.5478 69.7686 -56.6762 68.2188 -167.4649 59.5906 -175.5144 -51.198 60.1467 -179.3324 -61.2523 -176.2248 -55.7039 62.3761 -60.1024 60.4185 178.4985 -68.8476 169.2027 44.6587 178.3215 56.3719 -68.1722 49.997 -71.9527 163.5033 -173.7059 64.8033 -51.2085 -59.0901 179.4191 63.4073 70.8826 -50.6082 -166.62 176.5909 -63.3661 56.9242 56.8428 176.8858 -62.8238 -68.5896 51.4533 171.7437 -139.6896 -14.2573 103.3546 39.5869 165.0192 -77.369 -6.7523 171.0642 -132.5421 45.2744 109.3516 -72.8318 175.7624 -63.9812 55.2998 -59.6803 60.5761 179.8571 58.6943 178.9508 -61.7683 175.8494 -1.8763 -0.1653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 391.4208999999998 AuxInfo=1/0/N:19,15,16,18,11,8,17,7,13,14,10,12,6,9,5,2,1,3,4/E:(2,3)/CRV:7.3,10.3,12.3,19.1/rA:40BrBrClO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s1s7s9;s8s9;s4s5;s12;s2s6;s6;s6;s13s14;s9;s13;s7;s7;s8;s8;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.402623 0.000000 3.488563 8.805097 0.000000 4.558627 5.766114 4.939259 0.000000 4.318671 4.329503 4.687931 2.442119 0.000000 5.461097 2.948011 6.234553 3.471512 1.609198 0.000000 2.847913 5.578496 4.158942 2.757608 1.562758 2.637067 0.000000 4.776670 4.748460 4.115386 3.491775 1.558213 2.622611 2.534205 0.000000 2.930476 7.152887 1.810452 4.007647 3.075283 4.531543 2.577905 2.556978 0.000000 1.968387 6.901749 2.743236 3.068599 2.607169 4.028433 1.539314 2.944548 1.539078 0.000000 4.299327 6.244923 2.697528 3.685168 2.585983 4.006692 2.946670 1.531874 1.541626 2.494137 0.000000 4.922566 4.708892 5.011855 1.232183 1.551585 2.518113 2.539058 2.532919 3.793076 3.171931 3.121414 0.000000 6.402876 4.237951 5.983445 2.402428 2.626306 3.066944 3.957469 3.090850 4.876373 4.565720 3.799966 1.527143 0.000000 6.817844 1.886238 7.101550 3.926670 2.589267 1.542877 3.972228 3.198952 5.519645 5.193307 4.614017 2.828924 2.528861 0.000000 5.549997 3.514099 7.047729 3.609906 2.601793 1.551520 3.001609 3.979799 5.409427 4.498768 5.176303 3.089641 3.817653 2.488522 0.000000 5.740057 3.167238 6.592959 4.848772 2.595455 1.553909 3.209298 3.013309 4.790329 4.548222 4.423867 3.903893 4.440874 2.554235 2.497010 0.000000 7.143209 2.787212 6.977293 3.541403 2.911739 2.545184 4.405653 3.354815 5.619609 5.359047 4.510276 2.480830 1.499055 1.344636 3.395292 3.751366 0.000000 3.302936 7.424952 2.700018 5.296906 3.810487 4.936360 3.215589 3.118791 1.538539 2.586626 2.528109 4.920608 5.961047 6.046015 5.863809 4.694716 6.412237 0.000000 7.252196 5.100474 6.932761 2.756539 3.929260 4.270025 5.037093 4.568875 6.049671 5.553709 5.082356 2.518362 1.528763 3.621227 4.602305 5.752054 2.481477 7.274833 0.000000 2.935987 5.636727 4.571054 3.826238 2.192583 2.797392 1.094940 2.883299 2.892278 2.155231 3.429974 3.483613 4.787980 4.283552 3.152930 2.811470 4.977469 2.968517 5.963235 0.000000 2.952981 5.798920 4.880259 2.570347 2.194644 2.918256 1.097802 3.488938 3.499568 2.148763 3.915049 2.704978 4.181653 4.228967 2.697359 3.695000 4.653002 4.200128 4.994676 1.747076 0.000000 5.832166 4.341726 4.837068 3.856919 2.210522 2.894732 3.504160 1.094950 3.483922 3.944305 2.140897 2.749111 2.714059 2.904914 4.360435 3.369322 2.808510 4.057958 4.215469 3.895050 4.350532 0.000000 4.928678 4.787016 4.462067 4.433843 2.191894 2.818047 2.849717 1.094577 2.803803 3.353595 2.135288 3.486203 4.049830 3.550502 4.206798 2.597684 4.019399 2.777064 5.556489 2.770332 3.873735 1.740615 0.000000 2.455707 7.215710 2.818335 2.463873 2.928711 4.423044 2.165378 3.391082 2.168489 1.095632 2.792468 2.917935 4.279428 5.398403 4.784359 5.234901 5.321858 3.510384 5.024193 3.050763 2.423955 4.223121 4.058012 0.000000 5.104034 6.697425 2.911580 4.713768 3.518277 4.771685 3.956266 2.151411 2.180249 3.460286 1.098014 4.078507 4.497391 5.225899 6.072495 4.979237 5.092714 2.713096 5.798728 4.279986 4.969457 2.422472 2.433842 3.793505 0.000000 4.630684 6.499486 2.810838 3.183986 2.855092 4.348262 3.333594 2.153813 2.180089 2.773238 1.098114 2.798268 3.337622 4.753076 5.406078 5.077776 4.353795 3.477546 4.411324 4.072545 4.106594 2.455179 3.039606 2.623269 1.754516 0.000000 6.601031 4.795577 5.578992 2.970369 3.009237 3.707211 4.338052 2.917375 4.649222 4.668620 3.359738 2.135938 1.095733 3.176333 4.706084 4.877799 2.129105 5.751600 2.143406 5.149578 4.768054 2.328797 3.913190 4.381276 3.857836 2.791106 0.000000 5.643520 4.010632 7.095444 2.992470 2.822873 2.208526 3.227125 4.318123 5.613594 4.561688 5.349632 2.734337 3.443045 2.788208 1.095512 3.476888 3.292316 6.318060 3.908732 3.683555 2.692606 4.640537 4.782277 4.593334 6.318989 5.360844 4.447036 0.000000 4.897673 4.434457 6.871816 3.935939 2.903065 2.204233 2.713032 4.276035 5.241277 4.200355 5.321411 3.619274 4.631321 3.463353 1.095226 2.700678 4.384413 5.554969 5.439583 2.630887 2.260569 4.879583 4.368499 4.611783 6.248582 5.656579 5.452411 1.772200 0.000000 6.555225 3.095242 8.100320 4.590438 3.570589 2.206415 4.054252 4.813935 6.424353 5.571139 6.122810 4.023515 4.481627 2.700466 1.096556 2.784929 3.745338 6.768018 5.161603 4.064511 3.751317 5.058985 4.930259 5.880774 6.951999 6.379266 5.399829 1.762644 1.753179 0.000000 4.984357 4.248559 6.153202 5.007045 2.759444 2.213269 2.818194 3.160259 4.350565 4.072663 4.333370 4.230636 5.057975 3.512547 2.868817 1.093166 4.616123 4.043288 6.374898 2.095996 3.352974 3.806732 2.589238 4.912341 4.913861 5.106588 5.452432 3.844563 2.643200 3.313158 0.000000 6.260938 3.180122 6.579245 5.339018 2.969837 2.210948 3.796107 2.816519 4.824500 4.922938 4.241321 4.264750 4.565512 2.743918 3.463921 1.095536 3.805562 4.613685 5.985288 3.431559 4.479949 2.951877 2.199659 5.628351 4.569928 4.969431 4.783073 4.355476 3.770075 3.717369 1.767610 0.000000 6.548170 2.908732 7.659875 5.621907 3.554938 2.209364 4.093915 4.088750 5.852549 5.513478 5.518006 4.718695 5.148442 2.916561 2.635151 1.096605 4.242790 5.687488 6.335449 3.627071 4.385415 4.344688 3.661326 6.184791 6.059668 6.144358 5.691276 3.696030 2.834304 2.479705 1.744092 1.763582 0.000000 8.215302 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21194 0.77018 1.17405 1.31353 1.17593 0.36189 0.49143 0.38190 0.03359 0.03525 0.02862 1.21189 0.79245 1.10173 1.23934 1.33815 0.29053 0.39815 0.51907 0.02332 0.02352 0.02821 0.74382 1.22404 0.97421 1.01098 1.08105 0.93131 1.79105 1.79535 1.80216 0.22832 0.22806 0.22735 0.77440 0.82823 0.91646 0.68612 0.79183 0.93943 1.13248 0.85915 0.97416 0.86153 1.12112 1.22747 1.04077 0.34108 0.33366 0.26500 1.17438 0.81377 0.71527 0.62442 0.84754 0.85226 0.86949 -0.03792 -0.07804 -0.08288 1.17441 0.81382 0.72025 0.57185 0.82163 0.86188 0.86966 -0.04684 0.01113 -0.07398 1.17425 0.81403 0.71943 0.67403 0.83758 0.91599 0.92492 0.02703 0.19001 0.21152 1.17422 0.81408 0.71603 0.69378 0.89039 0.92865 0.86760 0.12995 0.22205 0.13039 1.17450 0.81386 0.71880 0.71094 0.79667 0.83977 0.88629 0.04313 0.05197 0.03754 1.17447 0.81389 0.71310 0.83737 0.80734 0.94190 0.81175 0.09010 0.35265 0.06990 1.17426 0.81409 0.72086 0.63825 0.85241 0.91530 0.90706 0.02657 0.19656 0.16993 1.17464 0.81361 0.78685 0.43509 0.79116 0.88465 0.77737 0.13117 0.08805 0.09492 1.17422 0.81398 0.72834 0.58252 0.87475 0.88630 0.91460 0.05857 0.05331 0.13061 1.17452 0.81382 0.73956 0.69354 0.80160 0.89764 0.83431 0.04838 0.06133 0.26592 1.17421 0.81419 0.72179 0.73029 0.93347 0.93630 0.85430 0.21344 0.25683 0.12386 1.17421 0.81420 0.72174 0.73848 0.93142 0.86394 0.92788 0.24217 0.15188 0.23435 1.17437 0.81399 0.74837 0.49676 0.89799 0.90373 0.81529 0.11978 -0.08291 0.20792 1.17420 0.81426 0.72345 0.69323 0.93855 0.85864 0.92986 0.24615 0.10713 0.22852 1.17421 0.81429 0.72533 0.70110 0.92203 0.88339 0.91956 0.21067 0.17631 0.19156 0.51718 0.23796 0.51280 0.21278 0.51925 0.23424 0.52004 0.22485 0.51045 0.10946 0.51449 0.24779 0.51650 0.23875 0.51350 0.23357 0.51553 0.23934 0.51607 0.23753 0.51258 0.24659 0.51681 0.25360 0.51537 0.23836 0.51155 0.23859 0.51621 0.24400 0.51558 0.25977 0.51234 0.24997 0.50904 0.21983 0.51411 0.27004 0.51147 0.25430 0.51098 0.24027 -3.2381 1.3501 2.7401 4.4515 -159.8605 -138.3594 -142.9408 8.6801 5.4800 -4.5640 -12.8069 8.6941 4.1128 8.6801 5.4800 -4.5640 -126.3331 -47.3995 25.0900 -35.1482 -14.5815 11.2493 -32.0027 -11.5040 13.6839 11.9592 -6872.4392 -1838.0846 -1320.0927 274.3712 181.7602 183.5931 3.8716 212.7691 14.0593 -1362.2244 -1331.5389 -540.5532 10.1984 58.5550 76.8503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.4208999999998 AuxInfo=1/0/N:19,15,16,18,11,8,17,7,13,14,10,12,6,9,5,2,1,3,4/E:(2,3)/CRV:7.3,10.3,12.3,19.1/rA:40BrBrClO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s1s7s9;s8s9;s4s5;s12;s2s6;s6;s6;s13s14;s9;s13;s7;s7;s8;s8;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.497360 0.000000 3.598049 8.931539 0.000000 4.589582 5.863901 4.929029 0.000000 4.377131 4.385465 4.752895 2.462808 0.000000 5.497703 3.007389 6.311098 3.504117 1.614716 0.000000 2.908215 5.616458 4.246889 2.771313 1.561610 2.616152 0.000000 4.854504 4.782420 4.214484 3.532792 1.562755 2.621723 2.542232 0.000000 2.996896 7.189175 1.932129 3.999619 3.062015 4.516834 2.576190 2.561016 0.000000 2.046945 6.942775 2.813260 3.044133 2.594773 4.012325 1.545764 2.953540 1.538896 0.000000 4.376783 6.288143 2.775338 3.678549 2.575881 4.006591 2.954708 1.547033 1.551830 2.493434 0.000000 4.965755 4.795491 5.009809 1.258577 1.549996 2.546850 2.540044 2.537631 3.761988 3.138883 3.080855 0.000000 6.452902 4.335636 5.965834 2.436883 2.624648 3.108022 3.960925 3.082657 4.842518 4.536501 3.746557 1.534519 0.000000 6.829596 1.991754 7.110704 3.930347 2.542270 1.535421 3.923946 3.134783 5.454435 5.134581 4.547561 2.812878 2.530505 0.000000 5.579965 3.576544 7.115552 3.610801 2.610661 1.561415 2.991401 3.989766 5.402394 4.486114 5.177478 3.104276 3.845458 2.505503 0.000000 5.780547 3.200698 6.703650 4.883414 2.611202 1.555031 3.195923 3.012529 4.785056 4.546360 4.440764 3.930901 4.475625 2.551496 2.528407 0.000000 7.208839 2.864992 7.003104 3.592651 2.915634 2.585718 4.413677 3.336656 5.598776 5.347575 4.473756 2.507990 1.523483 1.353260 3.434193 3.780003 0.000000 3.338782 7.547824 2.778976 5.330426 3.875186 5.009361 3.269900 3.186834 1.532559 2.608565 2.577514 4.950678 5.989973 6.071148 5.948896 4.786887 6.467076 0.000000 7.329002 5.248595 6.875212 2.815157 3.966978 4.365487 5.086760 4.578478 6.023839 5.547710 5.023302 2.560570 1.546416 3.687002 4.699572 5.838064 2.541992 7.308588 0.000000 2.998675 5.664289 4.678309 3.852785 2.198427 2.776628 1.104144 2.874508 2.883994 2.173822 3.435726 3.495035 4.797284 4.240240 3.167658 2.786281 4.987096 3.023109 6.025813 0.000000 2.993389 5.845935 4.938193 2.560140 2.194293 2.904548 1.101472 3.498058 3.492437 2.142421 3.912675 2.701444 4.185210 4.195239 2.684224 3.694708 4.668859 4.248834 5.053477 1.781878 0.000000 5.926226 4.334660 4.957432 3.920097 2.212587 2.876207 3.515339 1.104149 3.514774 3.969976 2.183855 2.768259 2.711852 2.810994 4.350396 3.341045 2.761058 4.139707 4.222033 3.882845 4.360304 0.000000 4.961427 4.820715 4.579906 4.458093 2.182973 2.799223 2.814960 1.104010 2.793530 3.335441 2.174830 3.488119 4.060602 3.500262 4.198607 2.573673 4.021692 2.843202 5.586350 2.704722 3.845597 1.766997 0.000000 2.521174 7.276070 2.835376 2.438425 2.931930 4.424848 2.190111 3.420164 2.178731 1.099661 2.795756 2.894458 4.259826 5.355999 4.776970 5.248555 5.325019 3.523961 5.016658 3.083669 2.425914 4.274171 4.063841 0.000000 5.164722 6.777565 2.949609 4.718044 3.533463 4.805907 3.972878 2.189136 2.171879 3.453352 1.104742 4.059006 4.465270 5.197030 6.105267 5.032266 5.082922 2.740109 5.742708 4.292661 4.977027 2.497782 2.517138 3.785445 0.000000 4.673619 6.566506 2.819749 3.151527 2.843863 4.355140 3.326343 2.198364 2.178140 2.740464 1.106747 2.745804 3.286717 4.703224 5.393563 5.103285 4.334115 3.504511 4.332678 4.069832 4.077596 2.550549 3.100213 2.585923 1.776652 0.000000 6.629026 4.884491 5.521169 3.018108 2.984558 3.728969 4.318219 2.868992 4.577383 4.613911 3.260863 2.139608 1.115274 3.162734 4.727576 4.883348 2.148118 5.726014 2.162133 5.123615 4.757231 2.301328 3.891042 4.347598 3.771814 2.717081 0.000000 5.599421 4.136943 7.072626 2.934417 2.789680 2.224199 3.160220 4.296161 5.542735 4.476278 5.294027 2.711350 3.465158 2.837937 1.104508 3.506586 3.359039 6.333638 4.013844 3.652735 2.610955 4.619903 4.747283 4.509632 6.295291 5.286356 4.465546 0.000000 4.965334 4.460886 6.998302 3.998151 2.953443 2.209381 2.751808 4.315007 5.278583 4.244629 5.367665 3.685943 4.698017 3.473998 1.103980 2.696289 4.441357 5.664725 5.581606 2.677272 2.312673 4.896385 4.363445 4.669303 6.315662 5.692478 5.506177 1.791947 0.000000 6.620673 3.087082 8.177286 4.563432 3.564688 2.194699 4.061811 4.804618 6.426593 5.574294 6.112907 4.001460 4.449220 2.672284 1.104136 2.832274 3.710000 6.882483 5.194305 4.112596 3.763457 5.005913 4.921527 5.876974 6.976198 6.347604 5.368852 1.787982 1.783456 0.000000 5.004997 4.288209 6.281183 5.023753 2.776502 2.204829 2.793231 3.181351 4.355279 4.069298 4.371358 4.248191 5.088648 3.506321 2.875490 1.103847 4.647732 4.149870 6.452400 2.054218 3.332896 3.810712 2.582114 4.920160 4.988261 5.140689 5.456119 3.831886 2.611951 3.361564 0.000000 6.299933 3.221509 6.685777 5.380946 2.983819 2.224662 3.780936 2.806079 4.810263 4.915784 4.253340 4.292640 4.601573 2.746156 3.502975 1.102856 3.833210 4.691948 6.061749 3.395211 4.479849 2.914423 2.176111 5.639947 4.620618 5.003011 4.783466 4.394640 3.776153 3.762351 1.794317 0.000000 6.605724 2.878140 7.783416 5.639683 3.561757 2.188649 4.089931 4.083318 5.861219 5.523644 5.535839 4.728977 5.157793 2.893991 2.650407 1.102756 4.237180 5.806866 6.400920 3.628942 4.391325 4.296389 3.646062 6.201608 6.116795 6.162431 5.678873 3.724419 2.810308 2.517547 1.778583 1.776300 0.000000 8.291562 2.924329 7.899212 4.503986 3.999999 3.569092 5.508397 4.257597 6.576362 6.405202 5.343707 3.504083 2.236077 2.130996 4.330080 4.620330 1.095733 7.434181 2.777130 6.063325 5.748156 3.500706 4.902588 6.336222 5.827433 5.143664 2.648112 4.229416 5.386214 4.404778 5.573709 4.554007 4.938230 0.000000 3.614978 6.803521 3.795435 5.371025 3.521269 4.355030 2.970063 2.945729 2.185828 2.865051 2.912275 4.843303 5.869390 5.500674 5.298421 3.880781 6.102133 1.106266 7.273506 2.416545 3.968689 3.909446 2.302782 3.907626 3.176799 3.935746 5.733150 5.844683 4.972893 6.145442 3.167442 3.805410 4.845125 7.075937 0.000000 4.367039 7.918571 2.964197 6.048100 4.536936 5.641649 4.210999 3.506951 2.174720 3.543492 2.766476 5.561225 6.397508 6.525112 6.750278 5.334553 6.840675 1.102955 7.748369 3.993202 5.240905 4.261067 3.101854 4.336322 2.468391 3.716793 5.959362 7.160863 6.564893 7.636647 4.811398 5.018330 6.358880 7.721031 1.792693 0.000000 2.895739 8.442045 2.907881 5.885053 4.662815 5.781124 3.742452 4.197796 2.179880 2.905090 3.525405 5.691515 6.861048 6.964054 6.527220 5.532847 7.399530 1.100603 8.104258 3.414776 4.559107 5.195482 3.865161 3.798505 3.725683 4.321902 6.659366 6.885110 6.084578 7.481987 4.747717 5.558805 6.490717 8.401949 1.784171 1.791088 0.000000 8.352170 5.382812 7.626809 3.897159 4.796124 5.058044 6.045330 5.192966 6.823514 6.504624 5.666012 3.513262 2.190513 4.097148 5.501340 6.446871 2.797060 8.068216 1.104529 6.935390 6.088430 4.626370 6.171621 6.002505 6.237412 4.974030 2.489013 4.896024 6.459507 5.858348 7.169924 6.539972 6.954218 2.594642 8.027585 8.400688 8.927977 0.000000 7.465903 5.142075 7.512493 2.925196 4.211958 4.345297 5.203635 5.124245 6.551629 5.848459 5.712128 2.857260 2.196115 3.728579 4.314950 5.874794 2.811349 7.799504 1.103514 6.113347 4.956514 4.879066 6.059028 5.331170 6.533160 5.103898 3.092466 3.487100 5.208689 4.696138 6.489565 6.266210 6.294131 3.054406 7.672535 8.352336 8.533766 1.792477 0.000000 7.076554 6.265882 6.432342 2.633400 4.305255 5.019200 5.201121 4.868929 5.867385 5.373107 4.980942 2.782891 2.190209 4.576188 5.316626 6.492663 3.496449 7.272883 1.102333 6.232266 5.137205 4.646065 5.942334 4.660170 5.708307 4.116382 2.509973 4.548844 6.068354 5.948152 6.972273 6.732977 7.152441 3.819027 7.393909 7.716792 7.991729 1.795672 1.781257 0.000000 0.4104989 0.1105906 0.1050861 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= 236 236 236 236 236 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12561 NPrTT= 60462 LenC2= 11803 LenP2D= 38318. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 242 RedAO= T EigKep= 1.25D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 235 235 236 236 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1144.81489793943 -1144.87612395721 -0.061226017777 -1145.15814443479 -0.282020477585 -1145.16686776571 -0.008723330915 -1145.23192871611 -0.065060950401 -1145.23468609922 -0.002757383108 -1145.23479699483 -0.000110895610 -1145.23486489462 -0.000067899793 -1145.23486914739 -0.000004252768 -1145.23486974781 -0.000000600425 -1145.23486976902 -0.000000021210 -1145.23486977098 -0.000000001955 -1145.23486977103 -0.000000000057 -1145.23486977106 -0.000000000031 -1145.23486977 14 1.123385996900e+03 -5.989024964814e+03 2.063204832374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654464. IVT= 197226 IEndB= 197226 NGot= 939524096 MDV= 507043965 LenX= 507043965 LenY= 506984960 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.27395133e+00 5.31183061e-01 1.07804736e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014903142 0.007913358 -0.013975965 -0.024710631 0.020010919 0.005164766 0.027895804 -0.022963356 0.004869269 0.015802735 -0.018278674 -0.028712827 -0.002582714 -0.004683170 0.000997684 -0.001068525 0.012616659 -0.003485128 -0.006698403 0.002572126 0.000931673 -0.002502772 0.002815742 0.001177353 -0.020461054 0.025946649 0.000971007 -0.013373753 -0.008595737 0.007862124 -0.006566789 -0.005436051 -0.002649897 -0.004162387 0.016316087 0.025293776 -0.001565911 0.004592924 -0.010728299 0.033583203 -0.010434505 -0.006361050 0.001047801 -0.002443725 -0.004327375 -0.001108362 -0.000412139 0.004085236 -0.007260269 -0.001831436 0.009961617 0.003673306 0.002047174 0.000527690 -0.000177174 -0.009531698 -0.001315622 0.000648472 0.007032153 0.002397413 0.000018518 -0.003836694 -0.002232765 -0.006785771 -0.001932481 0.002426802 -0.001205093 0.007634709 -0.001638746 -0.000721965 -0.004196629 0.001063041 0.004507799 0.001142147 0.003363062 0.002564013 -0.006979630 -0.002653168 0.004777844 -0.002747788 0.009466626 0.000153376 -0.006063093 -0.002573085 0.005318082 0.002647914 -0.001942982 -0.005207480 0.002354988 0.003113044 0.007574996 -0.000552323 -0.003428709 -0.000389224 0.000530097 0.005535209 -0.005407211 -0.000026332 -0.001598616 -0.005363358 -0.002777944 0.001559948 -0.006092269 0.003417188 -0.002705717 0.000059372 -0.002773751 0.005321554 0.003115563 -0.001173595 -0.004449643 -0.004635168 -0.000955460 0.004260849 -0.001341826 0.001890481 -0.003864637 0.003744085 -0.002855102 -0.001705515 0.033583203 0.008941552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.24916343553 -1145.24918349928 -0.000020063744 -1145.24918321597 0.000000283305 -1145.24918365722 -0.000000441252 -1145.24918372422 -0.000000066997 -1145.24918373140 -0.000000007174 -1145.24918373195 -0.000000000553 -1145.24918373198 -0.000000000028 -1145.24918373194 0.000000000041 -1145.24918373 9 1.122610272499e+03 -5.960577416159e+03 2.049381293117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654464. IVT= 197226 IEndB= 197226 NGot= 939524096 MDV= 507043965 LenX= 507043965 LenY= 506984960 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -100.679431 -18.781129 -10.008842 -9.988888 -9.975108 -9.967495 -9.962405 -9.952921 -9.944426 -9.934065 -9.925493 -9.925395 -9.921459 -9.906246 -9.904859 -9.903527 -9.902840 -9.158316 -6.983635 -6.970711 -6.970581 -0.978463 -0.822086 -0.804252 -0.761971 -0.751952 -0.739943 -0.724945 -0.687347 -0.678287 -0.673293 -0.646942 -0.639868 -0.608191 -0.590214 -0.574110 -0.543338 -0.520011 -0.497459 -0.471834 -0.451444 -0.449564 -0.439484 -0.435616 -0.417854 -0.411949 -0.409373 -0.394531 -0.388084 -0.385104 -0.379422 -0.372082 -0.363590 -0.358804 -0.357109 -0.353461 -0.347773 -0.340453 -0.339405 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1.411184 1.336012 1.514000 1.423433 1.382191 1.423437 1.465141 1.281676 1.031328 1.134181 1.210535 1.327061 1.102099 1.215016 1.168052 1.184202 1.270725 1.460679 1.115663 1.148314 1.151859 1.271815 1.112178 1.182733 1.278831 1.259146 1.236846 1.341006 1.159594 1.220630 1.418261 1.321541 1.528126 1.316138 1.331591 1.364193 1.139501 0.791054 1.977491 2.296176 0.822867 1.101792 1.228119 2.116147 2.054921 1.431835 1.556559 1.472452 2.177187 0.506910 0.434316 0.495014 0.615834 0.427640 0.548366 0.720035 0.881881 1.200304 1.014823 1.223995 1.066082 1.228653 1.236766 1.195261 1.148777 1.184417 1.337348 1.400029 1.349379 1.244897 1.285898 1.134846 1.367289 1.222378 1.237703 1.296159 1.277542 1.166346 1.345507 1.279669 1.278223 1.344940 1.209388 1.357288 1.339734 1.323540 1.517574 1.364356 1.604427 1.486745 1.466654 1.547546 1.338021 1.637914 1.617263 1.266213 1.535862 1.623016 1.517961 1.727224 1.766349 1.686060 1.879801 1.795014 1.759964 1.863261 1.909723 2.115236 1.587828 1.899653 1.601242 2.086279 2.073376 2.416901 1.665694 2.109444 1.932729 2.204364 2.051050 2.124978 1.355829 1.583620 1.856377 1.929562 2.039932 1.774854 1.667037 1.765426 2.048751 2.307006 2.064403 2.219410 2.325865 2.420091 2.214397 2.173237 2.611996 1.896639 2.074874 2.142205 2.499872 2.292956 2.982404 2.421693 2.364385 2.443353 2.477026 2.482154 2.713962 2.955553 2.951365 2.732733 2.767469 2.911211 2.991609 2.878736 2.828624 2.953833 3.033940 2.995223 3.148806 3.000189 2.875250 3.028005 2.765832 2.758638 2.627797 2.704658 2.816560 2.738517 2.700487 2.777496 2.730717 2.794444 2.832499 2.717189 2.948389 2.766812 2.899801 3.113113 2.991292 3.158240 2.853581 2.915513 3.125161 3.117297 3.101002 5.220624 16.497396 16.519642 16.572831 3.395639 3.489394 34.758237 57.404880 57.416587 57.400322 57.408746 57.403461 57.403514 57.393004 57.390988 57.383243 57.384379 57.390487 57.395714 57.395477 57.401607 57.393571 105.841210 561.821649 1.122610272499D+03 PT4321.800S 2017-08-31T14:47:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Br Br Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.021669 0.033640 0.025833 -0.156432 0.301710 0.276176 -0.488787 -0.567139 -0.073473 -0.612457 -0.415285 0.022483 -0.217206 -0.330615 -0.758697 -0.800266 -0.095286 -0.713999 -0.718451 0.244861 0.274417 0.246516 0.255117 0.380098 0.237722 0.244750 0.252929 0.245136 0.246397 0.240829 0.229592 0.246272 0.249858 0.239789 0.224647 0.237693 0.271133 0.215845 0.234225 0.248757 0.00000 -9.96749 -9.96240 -9.95292 -9.94443 -9.93407 -9.92549 -9.92539 -9.92146 -9.90625 -9.90486 -9.90353 -9.90284 -9.15832 -6.98364 -6.97071 -6.97058 -0.97846 -0.82209 -0.80425 -0.76197 -0.75195 -0.73994 -0.72495 -0.68735 -0.67829 -0.67329 -0.64694 -0.63987 -0.60819 -0.59021 -0.57411 -0.54334 -0.52001 -0.49746 -0.47183 -0.45144 -0.44956 -0.43948 -0.43562 -0.41785 -0.41195 -0.40937 -0.39453 -0.38808 -0.38510 -0.37942 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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 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 -100.67943 -18.78113 -10.00884 -9.98889 -9.97511 -9.96749 -9.96240 -9.95292 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Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21353 0.76716 1.16838 1.30747 1.17490 0.37931 0.50433 0.40223 0.03324 0.03614 0.02841 1.21430 0.77977 1.08934 1.23098 1.33716 0.31304 0.42161 0.54071 0.02290 0.02353 0.03007 0.74383 1.22403 0.97437 1.01141 1.08198 0.92801 1.79147 1.79391 1.80201 0.22876 0.22862 0.22771 0.77394 0.80435 0.91024 0.74205 0.80253 0.96449 1.13254 0.85911 0.97618 0.87415 1.11187 1.22699 1.02872 0.34776 0.34612 0.26998 1.17440 0.81377 0.71560 0.62214 0.84694 0.84853 0.86897 -0.02126 -0.06879 -0.07810 1.17443 0.81380 0.72165 0.57305 0.81702 0.86267 0.86860 -0.03425 0.00928 -0.06730 1.17426 0.81404 0.71962 0.68024 0.83353 0.91092 0.92600 0.02306 0.19232 0.21053 1.17425 0.81409 0.71551 0.70310 0.88648 0.92133 0.86200 0.14373 0.21077 0.12072 1.17464 0.81382 0.72614 0.70626 0.76933 0.80868 0.88200 0.06458 0.06898 0.01891 1.17455 0.81387 0.71827 0.83172 0.78812 0.93417 0.80189 0.09849 0.33062 0.07043 1.17429 0.81411 0.72071 0.65436 0.84470 0.90923 0.90662 0.02381 0.18431 0.18144 1.17468 0.81363 0.78685 0.44311 0.78146 0.88030 0.77107 0.13110 0.09432 0.09250 1.17428 0.81399 0.72540 0.60904 0.86422 0.87695 0.90541 0.05917 0.05233 0.13410 1.17465 0.81378 0.74581 0.68078 0.77210 0.87941 0.82507 0.07308 0.05595 0.24408 1.17424 0.81421 0.72125 0.73796 0.93100 0.93307 0.84482 0.21341 0.25059 0.12035 1.17423 0.81421 0.72144 0.74241 0.92872 0.85788 0.92506 0.23560 0.14638 0.23049 1.17441 0.81401 0.74883 0.52531 0.89537 0.89398 0.81059 0.11989 -0.06802 0.21169 1.17422 0.81428 0.72434 0.69876 0.93227 0.85588 0.93130 0.22968 0.10805 0.22682 1.17424 0.81432 0.72436 0.70999 0.92080 0.87015 0.91775 0.21208 0.16714 0.19117 0.51354 0.24380 0.51075 0.21238 0.51446 0.23731 0.51568 0.23652 0.50718 0.12031 0.51104 0.25178 0.51182 0.24183 0.50565 0.24926 0.51137 0.24360 0.51198 0.24733 0.50908 0.25059 0.51261 0.26477 0.51201 0.24247 0.50826 0.24154 0.51084 0.24395 0.50963 0.27556 0.50905 0.25369 0.50545 0.22297 0.51032 0.27703 0.50847 0.26014 0.50742 0.24471 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 Br Br Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.015109 -0.003421 -0.033695 -0.173397 0.277814 0.261045 -0.484518 -0.551977 -0.033349 -0.562123 -0.413572 0.030980 -0.214890 -0.264703 -0.740907 -0.776421 -0.126067 -0.695589 -0.701998 0.242664 0.276873 0.248236 0.247799 0.372508 0.237187 0.246346 0.245089 0.245032 0.240695 0.240331 0.222623 0.245523 0.250204 0.245211 0.214810 0.237263 0.271581 0.212655 0.231389 0.247877 0.00000 -1.37037329e+00 5.27813964e-01 1.09956913e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4831 1.3416 2.7948 4.6630 -163.6712 -138.6176 -143.7514 10.6299 6.0341 -4.4592 -14.9911 10.0625 4.9286 10.6299 6.0341 -4.4592 -127.1098 -51.5738 28.2839 -35.4321 -16.3827 11.9092 -31.8412 -12.4578 13.8653 14.3364 -7031.9282 -1914.7924 -1345.7483 343.2753 196.2136 221.9926 18.1016 224.8003 27.3695 -1398.2467 -1355.8718 -558.6155 15.1292 59.9784 90.7435 0 -1145.2491837 7.753E-9 3.549E-5 -11.1455259,7.4812001,3.6643258,7.9031021,4.4861944,-3.3152963 C01 [X(C15H21Br2Cl1O1)] -1.3703733 0.527814 1.0995691 @ 0.000019078 0.000033066 0.000005121 -0.000060060 0.000022630 -0.000013466 -0.000010689 0.000004082 -0.000013485 0.000041680 -0.000025243 -0.000098146 0.000058571 -0.000025605 0.000119109 0.000031019 0.000042291 -0.000106394 -0.000052156 0.000075068 -0.000020765 -0.000029078 -0.000003796 0.000013549 0.000071064 0.000015739 0.000063843 -0.000051138 -0.000019920 -0.000025799 -0.000053551 -0.000022934 0.000002112 -0.000045522 0.000027480 0.000080385 -0.000013820 -0.000070232 -0.000092131 0.000073790 -0.000076495 0.000084167 -0.000034663 -0.000007931 -0.000027780 -0.000007208 0.000047539 0.000041990 -0.000017982 0.000065516 0.000007555 0.000039037 0.000094376 0.000018460 0.000008359 -0.000043331 -0.000008691 0.000011706 -0.000015930 0.000005275 0.000001662 -0.000007423 -0.000004828 0.000001530 0.000004907 -0.000010714 0.000000204 -0.000010980 -0.000013698 0.000020758 -0.000006131 0.000002396 0.000013887 -0.000012100 0.000006681 0.000011534 0.000003058 -0.000013007 0.000014302 0.000010465 0.000026451 0.000007739 0.000009159 0.000004811 0.000005328 0.000001934 0.000016699 -0.000011613 0.000002141 0.000022053 -0.000014002 -0.000016114 0.000007604 -0.000009767 -0.000011697 -0.000001581 -0.000025533 -0.000015869 0.000003966 -0.000007179 -0.000019311 -0.000021382 -0.000010679 -0.000023878 -0.000007989 -0.000006691 -0.000019811 -0.000008701 -0.000011137 -0.000015391 -0.000011886 0.000008472 0.000006585 -0.000007244 0.000017897 0.000001924 -0.000011302 0.000014853 0.000002163 -0.000013237 391.4208999999998 AuxInfo=1/0/N:19,15,16,18,11,8,17,7,13,14,10,12,6,9,5,2,1,3,4/E:(2,3)/CRV:7.3,10.3,12.3,19.1/rA:40BrBrClO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s1s7s9;s8s9;s4s5;s12;s2s6;s6;s6;s13s14;s9;s13;s7;s7;s8;s8;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000156247 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21Br2ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.4208999999998 0 1 AuxInfo=1/0/N:19,15,16,18,11,8,17,7,13,14,10,12,6,9,5,2,1,3,4/E:(2,3)/CRV:7.3,10.3,12.3,19.1/rA:40BrBrClO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s1s7s9;s8s9;s4s5;s12;s2s6;s6;s6;s13s14;s9;s13;s7;s7;s8;s8;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11739.inp" -scrdir="/scratch/" chk=000156247-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156247 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 79 79 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000115 0.028359 0.008224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.415022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1643.3366488921 242 542 242 75 75 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 40 40 40 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 0 391.4208999999998 AuxInfo=1/0/N:19,15,16,18,11,8,17,7,13,14,10,12,6,9,5,2,1,3,4/E:(2,3)/CRV:7.3,10.3,12.3,19.1/rA:40BrBrClO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s1s7s9;s8s9;s4s5;s12;s2s6;s6;s6;s13s14;s9;s13;s7;s7;s8;s8;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.497359 0.000000 3.598050 8.931539 0.000000 4.589582 5.863901 4.929029 0.000000 4.377131 4.385465 4.752894 2.462808 0.000000 5.497703 3.007389 6.311098 3.504117 1.614717 0.000000 2.908215 5.616459 4.246888 2.771314 1.561610 2.616152 0.000000 4.854504 4.782419 4.214484 3.532792 1.562755 2.621722 2.542231 0.000000 2.996896 7.189175 1.932129 3.999619 3.062015 4.516834 2.576189 2.561016 0.000000 2.046944 6.942775 2.813261 3.044134 2.594772 4.012325 1.545764 2.953540 1.538896 0.000000 4.376784 6.288143 2.775338 3.678550 2.575881 4.006590 2.954708 1.547033 1.551830 2.493435 0.000000 4.965754 4.795491 5.009809 1.258577 1.549995 2.546850 2.540044 2.537631 3.761987 3.138883 3.080855 0.000000 6.452901 4.335636 5.965834 2.436883 2.624648 3.108022 3.960925 3.082656 4.842517 4.536501 3.746556 1.534519 0.000000 6.829596 1.991753 7.110704 3.930347 2.542270 1.535421 3.923946 3.134783 5.454435 5.134581 4.547562 2.812879 2.530505 0.000000 5.579965 3.576544 7.115552 3.610801 2.610661 1.561416 2.991401 3.989766 5.402394 4.486114 5.177478 3.104276 3.845458 2.505503 0.000000 5.780547 3.200698 6.703650 4.883414 2.611203 1.555031 3.195923 3.012528 4.785056 4.546360 4.440764 3.930901 4.475625 2.551495 2.528407 0.000000 7.208839 2.864991 7.003104 3.592652 2.915635 2.585718 4.413677 3.336655 5.598776 5.347576 4.473756 2.507991 1.523484 1.353260 3.434193 3.780002 0.000000 3.338782 7.547824 2.778977 5.330427 3.875186 5.009361 3.269899 3.186834 1.532559 2.608565 2.577514 4.950678 5.989973 6.071148 5.948896 4.786887 6.467076 0.000000 7.329002 5.248595 6.875212 2.815157 3.966979 4.365487 5.086760 4.578478 6.023839 5.547711 5.023302 2.560570 1.546417 3.687003 4.699572 5.838065 2.541993 7.308588 0.000000 2.998675 5.664289 4.678308 3.852785 2.198426 2.776628 1.104144 2.874507 2.883993 2.173821 3.435726 3.495035 4.797284 4.240241 3.167659 2.786282 4.987096 3.023108 6.025813 0.000000 2.993389 5.845936 4.938193 2.560140 2.194294 2.904549 1.101473 3.498058 3.492436 2.142421 3.912676 2.701444 4.185211 4.195240 2.684225 3.694709 4.668860 4.248833 5.053478 1.781878 0.000000 5.926226 4.334659 4.957432 3.920097 2.212587 2.876207 3.515339 1.104150 3.514774 3.969977 2.183855 2.768258 2.711851 2.810994 4.350396 3.341045 2.761057 4.139708 4.222033 3.882845 4.360305 0.000000 4.961427 4.820715 4.579906 4.458093 2.182973 2.799222 2.814959 1.104010 2.793530 3.335441 2.174830 3.488119 4.060601 3.500261 4.198607 2.573673 4.021691 2.843202 5.586350 2.704722 3.845598 1.766997 0.000000 2.521174 7.276070 2.835376 2.438425 2.931929 4.424848 2.190110 3.420164 2.178730 1.099661 2.795756 2.894458 4.259826 5.355999 4.776971 5.248556 5.325019 3.523961 5.016659 3.083668 2.425914 4.274171 4.063840 0.000000 5.164723 6.777564 2.949609 4.718045 3.533463 4.805907 3.972878 2.189136 2.171880 3.453353 1.104742 4.059006 4.465270 5.197030 6.105267 5.032267 5.082922 2.740109 5.742709 4.292661 4.977027 2.497782 2.517138 3.785446 0.000000 4.673620 6.566505 2.819749 3.151527 2.843863 4.355139 3.326343 2.198364 2.178140 2.740465 1.106747 2.745804 3.286716 4.703224 5.393564 5.103285 4.334114 3.504512 4.332678 4.069831 4.077596 2.550549 3.100212 2.585924 1.776652 0.000000 6.629026 4.884491 5.521169 3.018109 2.984558 3.728969 4.318219 2.868992 4.577383 4.613912 3.260863 2.139609 1.115274 3.162735 4.727576 4.883349 2.148118 5.726015 2.162133 5.123615 4.757232 2.301329 3.891042 4.347599 3.771814 2.717081 0.000000 5.599421 4.136943 7.072626 2.934417 2.789679 2.224199 3.160219 4.296160 5.542734 4.476277 5.294027 2.711350 3.465158 2.837937 1.104507 3.506585 3.359039 6.333637 4.013844 3.652735 2.610955 4.619902 4.747282 4.509632 6.295291 5.286356 4.465546 0.000000 4.965334 4.460885 6.998302 3.998150 2.953442 2.209381 2.751809 4.315006 5.278583 4.244628 5.367665 3.685943 4.698017 3.473998 1.103980 2.696289 4.441357 5.664725 5.581605 2.677272 2.312673 4.896385 4.363444 4.669303 6.315662 5.692478 5.506177 1.791946 0.000000 6.620672 3.087081 8.177286 4.563432 3.564688 2.194699 4.061811 4.804618 6.426593 5.574294 6.112907 4.001460 4.449220 2.672283 1.104137 2.832274 3.709999 6.882483 5.194305 4.112597 3.763458 5.005913 4.921527 5.876974 6.976198 6.347604 5.368853 1.787982 1.783456 0.000000 5.004996 4.288208 6.281183 5.023753 2.776502 2.204829 2.793231 3.181350 4.355279 4.069298 4.371358 4.248191 5.088647 3.506320 2.875490 1.103847 4.647731 4.149870 6.452400 2.054218 3.332896 3.810712 2.582114 4.920160 4.988261 5.140688 5.456119 3.831885 2.611951 3.361563 0.000000 6.299933 3.221509 6.685777 5.380946 2.983819 2.224662 3.780936 2.806079 4.810263 4.915784 4.253340 4.292640 4.601573 2.746156 3.502975 1.102856 3.833210 4.691948 6.061749 3.395211 4.479850 2.914423 2.176111 5.639947 4.620618 5.003011 4.783467 4.394639 3.776153 3.762351 1.794316 0.000000 6.605723 2.878140 7.783415 5.639683 3.561757 2.188648 4.089930 4.083317 5.861218 5.523644 5.535839 4.728977 5.157792 2.893990 2.650407 1.102756 4.237179 5.806866 6.400920 3.628942 4.391325 4.296389 3.646061 6.201608 6.116795 6.162430 5.678873 3.724418 2.810308 2.517547 1.778582 1.776300 0.000000 8.291562 2.924328 7.899211 4.503986 4.000000 3.569092 5.508397 4.257596 6.576362 6.405202 5.343707 3.504083 2.236077 2.130996 4.330080 4.620330 1.095733 7.434181 2.777131 6.063325 5.748157 3.500706 4.902588 6.336223 5.827433 5.143664 2.648112 4.229417 5.386214 4.404778 5.573708 4.554007 4.938230 0.000000 3.614977 6.803521 3.795434 5.371026 3.521269 4.355030 2.970063 2.945730 2.185827 2.865051 2.912275 4.843302 5.869389 5.500674 5.298421 3.880781 6.102133 1.106265 7.273506 2.416544 3.968689 3.909446 2.302783 3.907625 3.176799 3.935747 5.733151 5.844682 4.972893 6.145442 3.167443 3.805410 4.845125 7.075937 0.000000 4.367040 7.918571 2.964197 6.048100 4.536935 5.641649 4.210998 3.506951 2.174720 3.543492 2.766476 5.561224 6.397508 6.525111 6.750278 5.334553 6.840675 1.102955 7.748369 3.993201 5.240905 4.261067 3.101854 4.336321 2.468390 3.716792 5.959362 7.160862 6.564892 7.636647 4.811398 5.018329 6.358880 7.721031 1.792693 0.000000 2.895740 8.442045 2.907882 5.885053 4.662815 5.781123 3.742452 4.197796 2.179881 2.905090 3.525405 5.691515 6.861047 6.964054 6.527220 5.532847 7.399529 1.100603 8.104258 3.414775 4.559106 5.195482 3.865161 3.798504 3.725683 4.321902 6.659366 6.885109 6.084578 7.481987 4.747717 5.558804 6.490716 8.401949 1.784171 1.791088 0.000000 8.352169 5.382811 7.626809 3.897158 4.796124 5.058044 6.045329 5.192965 6.823513 6.504624 5.666011 3.513262 2.190513 4.097148 5.501339 6.446871 2.797061 8.068215 1.104528 6.935389 6.088430 4.626369 6.171620 6.002505 6.237411 4.974029 2.489012 4.896025 6.459506 5.858348 7.169923 6.539972 6.954217 2.594642 8.027585 8.400687 8.927976 0.000000 7.465903 5.142075 7.512493 2.925196 4.211958 4.345297 5.203635 5.124244 6.551629 5.848459 5.712128 2.857260 2.196115 3.728579 4.314950 5.874794 2.811349 7.799504 1.103514 6.113347 4.956514 4.879065 6.059028 5.331171 6.533160 5.103898 3.092466 3.487101 5.208688 4.696138 6.489565 6.266210 6.294130 3.054406 7.672534 8.352336 8.533766 1.792477 0.000000 7.076553 6.265881 6.432342 2.633400 4.305255 5.019200 5.201121 4.868928 5.867384 5.373106 4.980941 2.782891 2.190209 4.576188 5.316626 6.492663 3.496450 7.272883 1.102333 6.232265 5.137205 4.646064 5.942334 4.660170 5.708307 4.116382 2.509973 4.548844 6.068354 5.948152 6.972272 6.732977 7.152441 3.819027 7.393908 7.716792 7.991729 1.795672 1.781258 0.000000 C15H21Br2ClO 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 0 391.4208999999998 AuxInfo=1/0/N:19,15,16,18,11,8,17,7,13,14,10,12,6,9,5,2,1,3,4/E:(2,3)/CRV:7.3,10.3,12.3,19.1/rA:40BrBrClO1CCCCCCCC3CC3CCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3;s1s7s9;s8s9;s4s5;s12;s2s6;s6;s6;s13s14;s9;s13;s7;s7;s8;s8;s10;s11;s11;s13;s15;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4104988 0.1105906 0.1050861 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= 12561 NPrTT= 60462 LenC2= 11803 LenP2D= 38318. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 242 RedAO= T EigKep= 1.25D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 234 234 234 234 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1144.85664026057 -1144.88848413651 -0.031843875937 -1145.15419300032 -0.265708863816 -1145.14365714989 0.010535850439 -1145.24298504021 -0.099327890327 -1145.24888815337 -0.005903113159 -1145.24920509255 -0.000316939183 -1145.24929780462 -0.000092712065 -1145.24930506536 -0.000007260744 -1145.24930649766 -0.000001432295 -1145.24930656022 -0.000000062559 -1145.24930656503 -0.000000004816 -1145.24930656531 -0.000000000275 -1145.24930656528 0.000000000030 -1145.24930656529 -0.000000000010 -1145.24930657 15 1.122609708221e+03 -5.960576827810e+03 2.049381164132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197626 IEndB= 197626 NGot= 402653184 MDV= 402531005 LenX= 402531005 LenY= 402472000 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. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652538 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= 880000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.89D+02 7.03D+00. AX will form 121 AO Fock derivatives at one time. 121 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 6.26D+01 2.30D+00. 120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.80D-01 3.39D-02. 120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 7.63D-05 6.34D-04. 71 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.75D-09 5.63D-06. 3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 6.30D-13 4.31D-08. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 7.33D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 558 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.281 -6.401 195.298 12.781 0.064 158.000 393.251 -25.548 357.077 46.570 0.198 275.003 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7185.400S 2017-08-31T15:18:49.000+02:00 -100.67943 -18.78112 -10.00884 -9.98890 -9.97512 -9.96750 -9.96241 -9.95295 -9.94442 -9.93408 -9.92550 -9.92540 -9.92147 -9.90625 -9.90487 -9.90352 -9.90284 -9.15831 -6.98363 -6.97071 -6.97058 -0.97846 -0.82209 -0.80426 -0.76197 -0.75195 -0.73995 -0.72495 -0.68735 -0.67829 -0.67329 -0.64695 -0.63986 -0.60819 -0.59022 -0.57411 -0.54334 -0.52001 -0.49746 -0.47184 -0.45145 -0.44957 -0.43948 -0.43562 -0.41786 -0.41195 -0.40938 -0.39453 -0.38808 -0.38510 -0.37942 -0.37208 -0.36359 -0.35880 -0.35711 -0.35346 -0.34777 -0.34045 -0.33940 -0.33544 -0.32828 -0.32295 -0.31639 -0.31405 -0.30983 -0.29709 -0.29061 -0.28648 -0.26128 -0.25248 -0.25127 -0.23913 -0.23424 -0.23068 -0.21935 -0.09303 -0.06613 -0.05787 -0.05013 -0.03532 0.02727 0.03240 0.03964 0.04131 0.04866 0.05537 0.06493 0.07818 0.08153 0.08534 0.09523 0.09878 0.10197 0.10901 0.11237 0.11611 0.11685 0.12493 0.13303 0.13511 0.13736 0.14184 0.15423 0.15605 0.15886 0.16458 0.16702 0.16915 0.17197 0.17769 0.18071 0.18706 0.18974 0.19327 0.19865 0.20264 0.20717 0.22199 0.22486 0.23671 0.24218 0.25031 0.26049 0.26411 0.27433 0.27738 0.29319 0.30802 0.31260 0.31623 0.32969 0.33206 0.34044 0.34326 0.34702 0.35280 0.35813 0.36494 0.37201 0.37603 0.38061 0.38418 0.39729 0.40553 0.41030 0.41663 0.42275 0.42664 0.43184 0.45047 0.45645 0.46231 0.46807 0.47167 0.47635 0.48923 0.49555 0.50250 0.50837 0.51358 0.51869 0.54410 0.54527 0.55426 0.56486 0.58980 0.60157 0.61139 0.62603 0.64051 0.65687 0.70317 0.72322 0.73635 0.75203 0.78334 0.79168 0.81126 0.84923 0.85460 0.86019 0.87380 0.88407 0.92167 0.92726 0.93740 0.96311 0.97233 0.99741 1.00135 1.00821 1.01744 1.03496 1.05321 1.06775 1.08662 1.09226 1.09827 1.11070 1.11441 1.12801 1.13646 1.14371 1.16596 1.17658 1.19898 1.20805 1.23430 1.24303 1.26881 1.28567 1.31131 1.33903 1.35110 1.36643 1.43815 1.48378 1.49993 1.73278 5.92453 5.93214 5.96035 7.18123 7.73590 8.76005 22.35942 22.46388 22.49884 22.56309 22.58829 22.59092 22.60640 22.63614 22.64191 22.65290 22.66538 22.68073 22.69608 22.71118 22.73186 41.54829 217.64319 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 Br Br Cl O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.015059 -0.003454 -0.033640 -0.173447 0.277092 0.261172 -0.484300 -0.552116 -0.033506 -0.562312 -0.413310 0.031218 -0.214769 -0.264719 -0.740836 -0.776288 -0.126020 -0.695699 -0.702160 0.242633 0.276887 0.248298 0.247897 0.372570 0.237193 0.246316 0.245069 0.245002 0.240679 0.240322 0.222588 0.245508 0.250200 0.245178 0.214859 0.237321 0.271606 0.212697 0.231427 0.247904 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 Br Br Cl O C C C C C C C C C C C C C C C -0.015059 -0.003454 -0.033640 -0.173447 0.277092 0.261172 0.035220 -0.055921 -0.033506 -0.189743 0.070198 0.031218 0.030301 -0.264719 -0.014832 -0.057992 0.119158 0.028086 -0.010131 0.00001 1.57092830e+00 -7.47311351e-02 9.44053676e-01 2.54280969e+02 -6.40099626e+00 1.95297580e+02 1.27811609e+01 6.43220118e-02 1.57999662e+02 -7.1438 -0.0343 -0.0016 -0.0013 6.8337 9.8567 34.5537 49.6972 52.3367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4475 49.6970 52.3152 77.7211 108.6695 112.7540 135.1775 154.6000 162.5213 178.9537 189.5841 196.8790 214.8055 233.1714 243.6587 250.7053 258.7803 270.8701 282.2587 307.3410 312.3903 340.0338 342.3091 363.4139 366.0614 393.8625 423.0359 431.9945 444.2818 469.2084 505.4151 531.2732 550.3264 593.8450 625.0498 638.6610 670.4741 698.1218 739.4203 783.8072 810.7301 835.5707 859.1039 878.7311 911.0219 915.4335 937.7317 947.7018 959.6830 969.7362 982.9175 998.3550 1019.2181 1026.9076 1033.4062 1064.7954 1094.4411 1108.4857 1120.7045 1130.3441 1137.3274 1158.0559 1168.5171 1176.5537 1187.9076 1211.3878 1231.0329 1247.1256 1260.9025 1279.3321 1301.5341 1308.4431 1317.0985 1319.4935 1336.9449 1342.6292 1387.4415 1391.9388 1395.7359 1406.2381 1446.7408 1460.0934 1464.3801 1465.1561 1466.3735 1473.4646 1475.5424 1478.4597 1483.2579 1489.3195 1498.1555 1615.7666 1650.7697 2912.2732 2987.3098 2993.3881 2997.9318 2998.1317 3001.5876 3017.7276 3023.9847 3062.6470 3074.0157 3085.6374 3086.2333 3087.1506 3093.7771 3095.4851 3095.5485 3100.5995 3109.4163 3111.3163 3119.5289 3139.4821 5.9262 7.7426 6.6699 6.6395 10.5748 4.3158 6.3755 5.2953 3.5583 5.5821 1.2400 2.3557 2.0771 2.3884 1.6237 1.9739 3.0830 1.4627 1.3707 2.6593 2.9018 2.9218 3.4127 3.7903 2.5940 4.0874 2.8868 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1.8413 1.5728 1.0983 1.6955 1.9007 1.8339 1.6876 1.3492 1.6966 1.5608 1.8738 1.3599 1.8823 1.3323 2.0483 1.6438 1.3287 1.5974 1.4184 1.4959 1.3500 1.3324 1.3629 1.3945 1.3833 1.3239 1.3189 1.3321 1.3430 1.3247 1.3537 1.3533 1.3785 1.3633 1.3854 1.4027 16.8958 14.7405 5.3932 5.4422 5.4836 5.4874 5.4852 5.6338 5.6920 5.7185 6.0805 6.1336 6.1607 6.1643 6.1758 6.1909 6.1872 6.2142 6.2289 6.2663 6.2177 6.3047 6.3427 2.0724 0.5194 0.1080 1.3679 0.1578 0.5544 0.5090 0.4535 0.4986 1.1182 0.1962 2.3932 0.4774 0.0590 1.1717 3.1537 0.2923 1.9768 0.3672 1.7520 5.2685 1.4101 8.7914 2.2530 3.0186 14.7073 5.5470 2.5605 3.3276 3.2609 13.0534 6.7755 6.5417 3.9889 0.8098 14.5169 24.8105 25.1049 7.3654 18.4529 5.9985 32.0020 69.8843 10.6230 1.0538 5.5355 9.2501 25.8874 10.7088 12.4026 8.0666 11.4808 2.8505 7.2234 18.5302 13.9005 23.1887 5.6336 19.2471 5.2272 5.7620 3.1327 5.2149 10.1744 8.8636 5.3142 1.6956 11.5666 9.2887 8.3864 7.6550 20.6257 9.3165 0.6963 14.4284 3.9472 21.1610 23.1083 25.9715 19.0574 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