Gaussian 09 GINC-KIMIK2073 CBGUSER 000181367 EM64L-G09RevD.01 19-Sep-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 300.0852999999998 0 1 AuxInfo=1/0/N:14,12,10,7,8,9,5,6,15,16,17,18,11,13,3,19,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:42BrOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s2;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28098.inp" -scrdir="/scratch/" chk=000181367.chk nprocshared=4 mem=3GB #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 000181367 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 4 11 4 5 9 20 6 21 7 22 23 8 24 25 8 26 27 28 29 10 30 31 12 32 33 13 34 35 14 36 15 16 37 38 17 39 18 40 19 41 19 42 1.9131 1.4589 1.4348 1.5482 1.5405 1.5399 1.1184 1.5363 1.1084 1.5332 1.1067 1.107 1.5316 1.1049 1.1084 1.5344 1.1072 1.106 1.1073 1.1063 1.534 1.1065 1.1173 1.5007 1.109 1.1115 1.5079 1.1118 1.1046 1.3316 1.0919 1.4018 1.4022 1.0799 1.0796 1.3961 1.1007 1.3984 1.089 1.397 1.0906 1.3963 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 9 2 2 2 3 3 6 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 3 3 3 10 10 30 9 9 9 12 12 32 2 2 2 13 13 34 10 10 14 11 11 15 12 12 37 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17 2 3 3 3 3 3 3 4 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 5 9 20 9 20 20 3 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 36 15 16 16 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 17 18 18 115.9049 109.519 110.4191 107.4522 111.1764 109.3331 108.8568 102.7881 108.3928 109.1574 112.3677 111.9628 111.701 111.7474 109.4434 109.9594 109.9112 109.842 105.762 111.1015 110.1971 109.0181 110.269 110.335 105.7788 111.0525 109.9163 109.8938 109.84 110.0014 106.0137 110.9796 109.9764 109.8393 109.8897 110.0319 106.0044 112.2544 110.4191 108.5987 109.8372 109.6957 105.8235 111.4723 109.9065 109.9759 111.1175 108.7954 105.3887 112.4628 101.5223 110.1855 110.5505 112.3904 109.1741 123.7437 114.7941 121.457 120.1766 119.9934 119.8098 123.1946 123.9611 112.8442 120.5057 118.8859 120.6054 120.194 120.4008 119.4051 118.8347 120.2308 120.9343 119.0466 120.0729 120.8805 119.2111 119.1802 121.6087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 5 5 5 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 2 2 2 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 9 9 32 32 33 33 2 2 34 34 35 35 10 10 36 36 11 11 16 16 11 11 15 15 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 42 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 6 21 13 34 35 2 6 21 2 6 21 2 6 21 7 22 23 7 22 23 7 22 23 10 30 31 10 30 31 10 30 31 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 12 32 33 12 32 33 12 32 33 14 36 14 36 14 36 15 16 15 16 15 16 37 38 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 1 18 1 18 1 17 1 17 164.4871 -76.3884 45.4841 -76.5175 165.3215 49.7222 171.0817 54.7682 -71.8934 -66.1712 177.5153 50.8537 52.4197 -63.8938 169.4446 -55.5445 -177.5264 66.7087 -177.8404 60.1776 -55.5873 61.9449 -60.037 -175.8019 162.736 -74.3363 41.2751 -75.4908 47.4369 163.0483 45.0054 167.9331 -76.4555 -168.1256 69.3528 -46.3223 -55.2287 -177.7503 66.5746 71.5734 -50.9482 -166.6233 57.1405 -64.6128 179.0822 178.8532 57.0998 -59.2051 -65.1798 173.0668 56.7619 55.189 -66.6193 177.0837 177.6689 55.8606 -60.4363 -65.8434 172.3483 56.0514 -56.2841 65.5749 -178.0664 65.5139 -172.6272 -56.2684 -178.163 -56.3041 60.0547 -179.837 56.5076 -59.0823 56.908 -66.7474 177.6627 -59.0064 177.3381 61.7483 -134.1376 46.6864 -11.1716 169.6524 104.4191 -74.7569 -25.8919 155.7447 86.8038 -91.5595 -150.9333 30.7034 -178.9856 1.007 0.1375 -179.8699 -178.5346 2.0896 -0.1682 -179.5441 178.3624 -1.5719 -0.0069 -179.9413 0.2226 -179.896 179.5876 -0.531 0.1219 -179.9232 -179.9431 0.0118 179.9252 -0.106 0.0447 -179.9865 179.9033 -0.0656 -0.0512 179.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 12720 NPrTT= 62934 LenC2= 11551 LenP2D= 36706. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 7.82D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00154 0.00280 0.00361 0.00480 0.00504 0.00602 0.01320 0.01465 0.01575 0.01682 0.01856 0.01948 0.02078 0.02091 0.02114 0.02125 0.02133 0.02135 0.02137 0.02142 0.02977 0.03000 0.03479 0.03582 0.03736 0.04079 0.04132 0.04350 0.04564 0.04726 0.04819 0.04847 0.04869 0.05406 0.05491 0.05582 0.05973 0.06015 0.06365 0.07345 0.07654 0.07996 0.08057 0.08081 0.08355 0.08496 0.09063 0.09365 0.10306 0.11972 0.12069 0.12303 0.12788 0.13822 0.14456 0.14987 0.15624 0.15953 0.16000 0.16004 0.16010 0.16025 0.16067 0.17493 0.17602 0.18927 0.20777 0.21770 0.21904 0.22016 0.22701 0.22934 0.23972 0.24584 0.25026 0.25624 0.27096 0.27611 0.27781 0.28500 0.28933 0.29040 0.29263 0.29948 0.30957 0.31774 0.31949 0.32131 0.32431 0.32484 0.32685 0.32768 0.32792 0.32854 0.32896 0.32923 0.32962 0.33016 0.33024 0.33131 0.33167 0.33222 0.33406 0.34036 0.34578 0.34751 0.34765 0.34955 0.36027 0.36215 0.38733 0.41262 0.41782 0.41908 0.45282 0.46100 0.46575 0.47330 0.59002 RFO step: Lambda=-1.27008871D-08. 1 2 0.00115736 0.00000099 0.00000063 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.71681 2.80820 2.77602 2.92528 2.93666 2.92876 2.10217 2.91843 2.10567 2.92207 2.09030 2.09956 2.92421 2.09271 2.09483 2.91928 2.09678 2.09240 2.09720 2.09167 2.93476 2.09750 2.09062 2.86163 2.09057 2.10086 2.88190 2.08940 2.09705 2.56448 2.08342 2.68025 2.67474 2.07121 2.07398 2.66738 2.07021 2.67415 2.07291 2.66685 2.06698 2.66192 2.06699 2.01262 1.91120 1.94390 1.86420 1.96089 1.89183 1.88841 1.85456 1.94014 1.90053 1.95396 1.90162 1.91146 1.96711 1.91115 1.89874 1.91576 1.90742 1.86053 1.94080 1.92796 1.88881 1.91434 1.91828 1.87224 1.93783 1.90841 1.92019 1.90584 1.92503 1.86500 1.93226 1.91059 1.91737 1.90806 1.93088 1.86333 1.98961 1.91308 1.88549 1.90479 1.90034 1.86651 1.95820 1.93585 1.88600 1.90938 1.90587 1.86591 1.98740 1.80061 1.94399 1.92745 1.91877 1.87982 2.19203 2.01542 2.07571 2.10162 2.11006 2.07121 2.12500 2.12027 2.03791 2.11313 2.08034 2.08964 2.11507 2.09176 2.07636 2.07437 2.10465 2.10417 2.07178 2.10589 2.10550 2.08093 2.08146 2.12079 2.92510 -1.22812 0.87920 -1.14433 3.04950 1.03750 3.08384 0.96268 -1.15418 -1.01977 -3.14093 1.02540 1.03875 -1.08241 3.08391 -0.95407 -3.09183 1.16425 -3.12377 1.02165 -1.00545 1.07357 -1.06419 -3.09129 3.01762 -1.12488 0.90300 -1.11407 1.02661 3.05449 0.97377 3.11445 -1.14086 -3.06445 1.08892 -0.95589 -0.99330 -3.12312 1.11525 1.11787 -1.01194 -3.05676 0.96643 -1.13759 3.10244 3.10160 0.99758 -1.04558 -1.14695 3.03221 0.98905 0.97871 -1.12596 3.11644 3.11641 1.01173 -1.02904 -1.11243 3.06609 1.02531 -0.96104 1.14513 -3.09088 1.14450 -3.03252 -0.98534 -3.09424 -0.98806 1.05911 -2.96856 1.17341 -0.86652 1.16942 -0.97180 -3.01173 -0.86221 -3.00342 1.23983 -2.12948 1.00429 0.02663 -3.12278 2.06322 -1.08619 -0.77483 2.39304 1.24124 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0.00013 0.00008 0.00002 -0.00007 -0.00008 -0.00009 -0.00001 -0.00001 0.00001 0.00007 -0.00009 0.00005 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00013 0.00014 0.00013 0.00054 0.00047 0.00042 -0.00051 -0.00054 -0.00051 -0.00049 -0.00052 -0.00050 -0.00062 -0.00065 -0.00062 0.00050 0.00054 0.00060 0.00049 0.00053 0.00059 0.00048 0.00053 0.00058 -0.00012 -0.00005 -0.00019 0.00008 0.00015 0.00001 0.00011 0.00018 0.00003 0.00026 0.00026 0.00028 0.00021 0.00021 0.00023 0.00023 0.00023 0.00025 -0.00020 -0.00018 -0.00014 -0.00028 -0.00026 -0.00021 -0.00028 -0.00026 -0.00022 0.00020 0.00017 0.00019 0.00021 0.00018 0.00020 0.00018 0.00016 0.00018 -0.00015 -0.00017 -0.00012 -0.00016 -0.00017 -0.00012 -0.00017 -0.00018 -0.00013 0.00032 0.00026 0.00031 0.00034 0.00028 0.00033 0.00040 0.00034 0.00039 -0.00256 -0.00235 -0.00242 -0.00221 -0.00261 -0.00240 -0.00133 -0.00147 -0.00131 -0.00145 -0.00126 -0.00140 0.00025 0.00039 0.00003 0.00018 -0.00013 -0.00010 0.00000 0.00004 0.00015 0.00021 0.00001 0.00007 -0.00003 -0.00005 -0.00007 -0.00009 0.00001 -0.00001 -0.00005 -0.00007 0.00000 0.00005 0.00003 0.00007 0.00001 -0.00004 0.00002 -0.00002 3.71682 2.80814 2.77606 2.92533 2.93663 2.92878 2.10215 2.91845 2.10568 2.92203 2.09032 2.09954 2.92423 2.09273 2.09483 2.91926 2.09679 2.09241 2.09720 2.09167 2.93467 2.09752 2.09063 2.86166 2.09058 2.10089 2.88189 2.08938 2.09706 2.56448 2.08343 2.68031 2.67471 2.07122 2.07399 2.66734 2.07022 2.67419 2.07292 2.66690 2.06698 2.66190 2.06700 2.01267 1.91145 1.94381 1.86405 1.96080 1.89189 1.88843 1.85449 1.94020 1.90055 1.95398 1.90165 1.91142 1.96721 1.91106 1.89873 1.91572 1.90745 1.86053 1.94086 1.92795 1.88880 1.91432 1.91828 1.87223 1.93784 1.90841 1.92016 1.90582 1.92509 1.86498 1.93221 1.91058 1.91735 1.90811 1.93092 1.86333 1.98969 1.91297 1.88551 1.90486 1.90034 1.86643 1.95833 1.93593 1.88602 1.90931 1.90579 1.86582 1.98739 1.80060 1.94400 1.92752 1.91868 1.87987 2.19202 2.01543 2.07572 2.10160 2.11008 2.07122 2.12502 2.12026 2.03791 2.11315 2.08031 2.08965 2.11505 2.09180 2.07633 2.07434 2.10468 2.10416 2.07178 2.10587 2.10551 2.08091 2.08147 2.12080 2.92523 -1.22798 0.87934 -1.14379 3.04997 1.03792 3.08333 0.96214 -1.15469 -1.02026 -3.14145 1.02490 1.03813 -1.08306 3.08329 -0.95357 -3.09129 1.16485 -3.12329 1.02218 -1.00486 1.07405 -1.06367 -3.09071 3.01750 -1.12492 0.90280 -1.11399 1.02677 3.05449 0.97387 3.11463 -1.14083 -3.06419 1.08918 -0.95561 -0.99309 -3.12291 1.11549 1.11810 -1.01172 -3.05651 0.96623 -1.13777 3.10230 3.10132 0.99732 -1.04579 -1.14724 3.03195 0.98883 0.97891 -1.12579 3.11664 3.11661 1.01192 -1.02884 -1.11224 3.06625 1.02549 -0.96120 1.14497 -3.09100 1.14433 -3.03269 -0.98547 -3.09441 -0.98824 1.05898 -2.96824 1.17367 -0.86622 1.16976 -0.97151 -3.01140 -0.86181 -3.00308 1.24022 -2.13204 1.00195 0.02422 -3.12498 2.06061 -1.08859 -0.77616 2.39157 1.23993 -1.87553 -2.97131 0.19642 3.13817 -0.00344 0.00443 -3.13719 -3.11262 0.04175 0.00342 -3.12540 3.10814 -0.03382 -0.00777 3.13346 0.00220 -3.14001 3.13095 -0.01126 0.00635 -3.14139 -3.13489 0.00056 -3.14110 -0.00370 0.00111 3.13851 3.13689 -0.00051 0.00145 -3.13595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.006718 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.948555e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 4 11 4 5 9 20 6 21 7 22 23 8 24 25 8 26 27 28 29 10 30 31 12 32 33 13 34 35 14 36 15 16 37 38 17 39 18 40 19 41 19 42 1.9668 1.486 1.469 1.548 1.554 1.5498 1.1124 1.5444 1.1143 1.5463 1.1061 1.111 1.5474 1.1074 1.1085 1.5448 1.1096 1.1073 1.1098 1.1069 1.553 1.1099 1.1063 1.5143 1.1063 1.1117 1.525 1.1057 1.1097 1.3571 1.1025 1.4183 1.4154 1.096 1.0975 1.4115 1.0955 1.4151 1.0969 1.4112 1.0938 1.4086 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 9 2 2 2 3 3 6 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 8 8 26 6 6 6 7 7 28 3 3 3 10 10 30 9 9 9 12 12 32 2 2 2 13 13 34 10 10 14 11 11 15 12 12 37 13 13 17 13 13 18 15 15 19 16 16 19 1 1 17 2 3 3 3 3 3 3 4 4 4 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 5 9 20 9 20 20 3 6 21 6 21 21 7 22 23 22 23 23 8 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 36 15 16 16 37 38 38 17 39 39 18 40 40 19 41 41 19 42 42 17 18 18 115.3145 109.5038 111.3773 106.8107 112.3504 108.394 108.1981 106.2587 111.1618 108.8922 111.9537 108.9548 109.5186 112.7069 109.5007 108.7897 109.7652 109.2872 106.6006 111.1997 110.4638 108.2209 109.6839 109.9094 107.2714 111.0295 109.3437 110.0187 109.1964 110.2962 106.8568 110.7102 109.4686 109.8572 109.324 110.6315 106.7609 113.9963 109.6111 108.0303 109.1365 108.8814 106.9433 112.1967 110.916 108.0597 109.3994 109.1981 106.9086 113.8699 103.1673 111.3825 110.4348 109.9373 107.7058 125.5939 115.4751 118.9295 120.4141 120.8975 118.6717 121.7537 121.4824 116.7639 121.0736 119.1946 119.7277 121.1844 119.8489 118.9667 118.8524 120.5878 120.5598 118.7042 120.6588 120.6361 119.2286 119.2588 121.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 4 5 5 5 9 9 9 20 20 20 4 4 4 9 9 9 20 20 20 4 4 4 5 5 5 20 20 20 2 2 2 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 3 3 3 30 30 30 31 31 31 9 9 32 32 33 33 2 2 34 34 35 35 10 10 36 36 11 11 16 16 11 11 15 15 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 6 21 13 34 35 2 6 21 2 6 21 2 6 21 7 22 23 7 22 23 7 22 23 10 30 31 10 30 31 10 30 31 8 24 25 8 24 25 8 24 25 8 26 27 8 26 27 8 26 27 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 12 32 33 12 32 33 12 32 33 14 36 14 36 14 36 15 16 15 16 15 16 37 38 37 38 17 39 17 39 18 40 18 40 19 41 19 41 19 42 19 42 1 18 1 18 1 17 1 167.5957 -70.3659 50.3746 -65.5652 174.7235 59.4443 176.6909 55.1573 -66.1298 -58.4283 -179.9619 58.751 59.5158 -62.0178 176.6951 -54.6643 -177.149 66.7069 -178.979 58.5364 -57.6078 61.5109 -60.9737 -177.1179 172.8971 -64.4506 51.7379 -63.8316 58.8207 175.0091 55.7927 178.4449 -65.3666 -175.58 62.3907 -54.7685 -56.9121 -178.9414 63.8993 64.0492 -57.9802 -175.1394 55.3724 -65.1789 177.7566 177.7084 57.1571 -59.9074 -65.7157 173.733 56.6685 56.0759 -64.5129 178.5591 178.5569 57.968 -58.9599 -63.7373 175.6739 58.7459 -55.0636 65.6112 -177.0944 65.5747 -173.7505 -56.456 -177.2867 -56.6119 60.6826 -170.086 67.2316 -49.6481 67.0026 -55.6798 -172.5595 -49.4009 -172.0834 71.037 -122.0103 57.5418 1.526 -178.922 118.2136 -62.2343 -44.3944 137.111 71.1179 -107.3767 -170.1709 11.3345 179.7899 -0.2198 0.252 -179.7578 -178.332 2.398 0.1957 -179.0743 178.0749 -1.9494 -0.4455 179.5303 0.1278 -179.9064 179.394 -0.6402 0.3631 -179.9881 -179.6129 0.0359 -179.9718 -0.2145 0.0624 179.8196 179.7303 -0.0269 0.0814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.0852999999998 AuxInfo=1/0/N:14,12,10,7,8,9,5,6,15,16,17,18,11,13,3,19,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:42BrOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s2;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.888876 0.000000 7.885388 2.350579 0.000000 7.158939 1.458915 1.548189 0.000000 8.721281 3.729076 1.540488 2.522642 0.000000 8.284830 2.429657 2.562724 1.536344 2.959080 0.000000 9.674927 4.197525 2.544399 2.949736 1.533185 2.526462 0.000000 9.086573 3.784568 2.987330 2.529950 2.528834 1.531645 1.534354 0.000000 7.103595 2.871916 1.539867 2.536053 2.541284 3.914992 3.908663 4.395140 0.000000 8.211568 4.089586 2.552163 3.890464 3.197683 5.099877 4.578354 5.433651 1.534000 0.000000 6.202275 1.434805 3.687507 2.452775 4.948650 3.084319 5.287871 4.527938 4.058248 5.359335 0.000000 7.873497 5.054761 3.882272 5.025435 4.525429 6.381988 5.984313 6.772303 2.508078 1.500664 6.134757 0.000000 4.694663 2.446601 4.266770 3.134486 5.453658 4.082862 6.050384 5.319090 4.190143 5.564560 1.507929 6.034494 0.000000 8.671825 6.340829 4.941033 6.180521 5.282472 7.484482 6.750530 7.692115 3.649058 2.499009 7.435068 1.331574 7.276885 0.000000 4.170480 2.820898 4.082639 3.398941 5.288693 4.705716 6.210050 5.783265 3.507604 4.760968 2.522673 4.952067 1.401776 6.140343 0.000000 4.173296 3.710919 5.500925 4.224330 6.537539 4.909116 7.005069 6.061234 5.478592 6.894728 2.520733 7.302272 1.402219 8.498649 2.426001 0.000000 2.867152 4.201109 5.202872 4.606894 6.249723 5.912927 7.269240 6.851245 4.404638 5.549698 3.809115 5.422686 2.429204 6.447799 1.396124 2.807594 0.000000 2.866087 4.847417 6.383600 5.250092 7.344020 6.078911 7.965041 7.091238 6.100222 7.470401 3.807600 7.638990 2.427751 8.733681 2.802367 1.398371 2.438428 0.000000 1.913147 5.023316 6.239837 5.389583 7.201599 6.491636 8.065792 7.425025 5.632622 6.873201 4.289169 6.799871 2.781517 7.797572 2.404617 2.408512 1.397031 1.396260 0.000000 8.678799 2.485914 1.118400 2.164785 2.182814 2.813385 2.805808 3.374325 2.176061 2.678204 3.912206 4.103751 4.766868 5.174612 4.671004 6.060326 5.897687 7.055984 6.968640 0.000000 6.304817 2.101987 2.215643 1.108412 2.893943 2.201879 3.467041 2.900044 2.741555 4.245096 2.620529 5.169124 2.766561 6.268972 2.954935 3.678310 3.953717 4.524230 4.620655 3.103704 0.000000 9.406683 4.514489 2.175499 3.485287 1.106666 3.966100 2.175097 3.488576 2.781597 2.868831 5.829045 4.180340 6.319375 4.730968 5.992374 7.473861 6.902350 8.229689 7.960927 2.509402 3.894089 0.000000 8.177201 4.138402 2.182412 2.818463 1.107041 3.382227 2.174492 2.816937 2.753102 3.581350 5.179851 4.671429 5.408283 5.335429 5.161790 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6.222544 5.495569 4.652233 5.978258 1.105663 6.504187 2.173855 7.732175 2.943033 3.202916 4.246568 4.434633 4.831640 4.534945 3.691244 6.634469 6.086371 3.758711 4.087851 6.365663 7.271125 5.754557 6.121790 4.974339 3.881530 6.819732 6.040044 0.000000 6.781803 2.139656 4.226079 2.784971 5.271139 2.809121 5.295535 4.235088 4.918501 6.367310 1.109711 7.206298 2.170563 8.401272 3.459907 2.645191 4.631184 4.057098 4.846637 4.427323 3.028349 6.246987 5.479143 2.199289 3.094480 5.532179 6.266061 4.438528 4.698844 5.136056 4.506927 6.992709 6.459543 1.788928 0.000000 8.722154 4.917621 4.257506 5.211925 5.212344 6.609660 6.621115 7.257299 2.855494 2.223697 6.001731 1.102497 6.193382 2.122407 5.325045 7.535532 6.053422 8.085995 7.419904 4.360622 5.442161 5.001875 5.432602 7.357774 6.689888 6.737306 7.357407 7.493627 8.275017 3.263460 2.560317 3.115579 2.580903 6.025647 6.975081 0.000000 9.458702 7.070079 5.983991 7.066639 6.460328 8.470416 7.977191 8.805246 4.535037 3.550465 8.110563 2.146731 8.007198 1.096035 6.926850 9.215405 7.251877 9.482973 8.574954 6.282537 7.053268 6.011300 6.410034 9.258283 8.698417 8.234342 8.455106 8.860118 9.859582 4.486586 4.643978 3.765347 4.165924 8.258141 9.086296 2.467412 0.000000 9.561006 6.831766 5.190301 6.447304 5.247436 7.699104 6.728909 7.732030 3.979731 2.827088 8.009513 2.145171 7.952624 1.097503 7.043161 9.077162 7.420214 9.392718 8.621066 5.575049 6.414259 4.638523 5.143033 8.581647 7.981471 7.044119 7.029581 7.756413 8.751754 3.865253 4.526017 2.486832 3.562694 8.376271 8.852402 3.111641 1.867933 0.000000 5.101447 2.735899 3.969105 3.436539 5.197166 4.824223 6.210791 5.872115 3.277235 4.556442 2.748664 4.655533 2.174307 5.598502 1.095509 3.429013 2.173962 3.924319 3.425163 4.564641 3.131415 5.845458 5.056976 4.940867 5.325544 6.677353 7.096379 5.776009 6.839970 3.058755 2.562551 5.323252 5.116167 2.950743 3.808851 4.276235 5.999282 6.233968 0.000000 5.095852 4.009325 5.767121 4.259606 6.527501 4.345568 6.587800 5.319736 6.239466 7.789927 2.767893 8.479805 2.179951 9.485169 3.435276 1.096938 3.923058 2.170096 3.420318 6.308822 3.830013 7.588786 6.337143 3.483881 5.030505 7.130105 7.347737 5.017847 5.745872 6.034138 5.922529 8.290619 8.157364 3.408304 2.395088 8.306265 10.091911 9.866815 4.339674 0.000000 3.028491 5.043716 5.905446 5.359629 6.752334 6.650025 7.817682 7.402442 5.076982 6.191807 4.735489 5.995014 3.455565 6.482009 2.181751 3.919953 1.093796 3.449784 2.181200 6.732459 4.611869 7.387278 6.227108 6.604730 7.392613 8.519106 8.497193 6.955519 8.374504 4.361766 4.675362 6.713458 7.019336 5.035616 5.598553 5.758976 6.662077 6.983991 2.511386 5.016832 0.000000 3.028118 5.831520 7.237207 5.918852 7.821950 6.305862 8.117269 6.966995 7.348875 8.850136 4.742893 9.288566 3.457070 10.038876 3.922656 2.185745 3.450716 1.093804 2.179664 8.017312 5.110440 8.831732 7.305249 5.591187 7.177345 8.874899 8.705106 6.334826 7.500441 6.792001 7.099989 9.248506 9.470414 5.313687 4.744052 9.163996 10.507313 10.363667 5.018106 2.504176 4.351949 0.000000 0.3489373 0.1253971 0.1050925 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= 231 231 231 231 232 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12720 NPrTT= 62934 LenC2= 11504 LenP2D= 36419. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 8.88D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 230 230 230 230 232 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -748.781972626888 -748.898668187449 -0.116695560561 -749.148865003529 -0.250196816080 -749.148995935522 -0.000130931994 -749.153679847493 -0.004683911971 -749.153993174860 -0.000313327366 -749.154013142286 -0.000019967427 -749.154017431885 -0.000004289599 -749.154017524741 -0.000000092856 -749.154017547633 -0.000000022892 -749.154017551656 -0.000000004024 -749.154017552191 -0.000000000535 -749.154017552205 -0.000000000014 -749.154017552234 -0.000000000029 -749.154017552 14 7.370476880714e+02 -4.512318067410e+03 1.637735529136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189985 IEndB= 189985 NGot= 402653184 MDV= 402536246 LenX= 402536246 LenY= 402479636 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. 4.21037227e-01 1.01535294e+00 1.17979766e-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 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009475618 -0.014566093 0.009531340 0.002894305 -0.004863787 -0.014062348 -0.002422321 -0.000762145 0.009471653 0.007555443 0.004746922 -0.012311472 0.007076529 -0.002206754 -0.003620515 -0.002098048 0.002700577 0.003010050 0.007430391 0.001147762 0.003466179 0.002518561 0.007848125 0.004748149 -0.007175618 0.003065081 -0.006131498 0.003896159 0.003423002 -0.001553262 -0.004168534 0.004175065 -0.013118741 -0.003898786 0.016684186 -0.000842097 0.000571980 0.010263409 -0.000784372 0.008578498 -0.022404270 -0.000197642 0.007772071 -0.002126466 -0.008398493 -0.000600356 0.002906560 0.000547650 0.003363566 -0.009032396 -0.002209403 -0.008906982 0.004137634 0.006186064 0.000484563 0.000571109 -0.000543912 -0.002463898 -0.000578201 0.005110898 0.003275683 -0.001473536 0.003756205 0.000788008 0.000290658 0.000077328 -0.002107477 -0.000011028 0.001788675 -0.001284459 0.000878919 0.002171148 0.001330801 -0.003265109 -0.000888425 -0.001132275 0.000411704 -0.001796490 0.000838732 0.000233394 0.001035832 0.000065010 -0.001883839 0.001070406 -0.000069207 0.000965969 0.000310508 0.001493541 -0.000244387 0.002308010 0.013161998 0.000125874 -0.001471500 -0.000911630 -0.003529846 -0.000732810 -0.002712994 0.002290823 0.000841827 -0.004456579 0.002829218 0.005341076 -0.005818443 0.002374525 0.001877540 -0.005662554 -0.003749121 -0.001772350 -0.007259921 -0.010778414 -0.002107356 0.011556468 0.007170309 0.002776267 -0.009073142 0.000539875 0.004180130 -0.001034918 0.004878003 0.000754589 0.000004999 -0.002558465 0.000338361 -0.001923546 -0.000624845 0.001842797 0.022404270 0.005528812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.169135729648 -749.169159522345 -0.000023792697 -749.169159520803 0.000000001542 -749.169159585757 -0.000000064953 -749.169159605236 -0.000000019480 -749.169159606490 -0.000000001254 -749.169159606516 -0.000000000025 -749.169159606561 -0.000000000045 -749.169159607 8 7.362810081063e+02 -4.472290758534e+03 1.618203731627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 189985 IEndB= 189985 NGot= 402653184 MDV= 402536246 LenX= 402536246 LenY= 402479636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 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 -18.760204 -9.967274 -9.950722 -9.941678 -9.926325 -9.926129 -9.925109 -9.923529 -9.919146 -9.900312 -9.897244 -9.894194 -9.892061 -9.892008 -9.890885 -9.889968 -9.885896 -9.884331 -0.927403 -0.804191 -0.758601 -0.751300 -0.719415 -0.695898 -0.693334 -0.682971 -0.663661 -0.634636 -0.607762 -0.569803 -0.566046 -0.547453 -0.525413 -0.517071 -0.498075 -0.489965 -0.465256 -0.446767 -0.423511 -0.419741 -0.416335 -0.414466 -0.396410 -0.394956 -0.390326 -0.386220 -0.380964 -0.375908 -0.360652 -0.353636 -0.348478 -0.335503 -0.330318 -0.323865 -0.320825 -0.316179 -0.308461 -0.299029 -0.291281 -0.286181 -0.279703 -0.277831 -0.268960 -0.259639 -0.255973 -0.249943 -0.243012 -0.220745 -0.217696 -0.205365 -0.056783 -0.053927 -0.048439 -0.017669 0.043031 0.046781 0.055216 0.059296 0.077735 0.083765 0.090697 0.094521 0.099661 0.103900 0.108228 0.117390 0.119807 0.124083 0.127367 0.135295 0.140633 0.141172 0.142757 0.156942 0.157262 0.161274 0.165478 0.168704 0.173412 0.178014 0.183918 0.186091 0.191537 0.194037 0.196966 0.206157 0.208034 0.208318 0.221579 0.224614 0.227845 0.238268 0.251721 0.258810 0.264380 0.273505 0.278693 0.284677 0.289291 0.294517 0.295162 0.302695 0.306528 0.307610 0.320569 0.326099 0.331817 0.335057 0.337153 0.345214 0.349315 0.356632 0.358749 0.363463 0.372193 0.373410 0.383415 0.387931 0.395569 0.401754 0.405806 0.410885 0.414232 0.417153 0.424223 0.429460 0.432764 0.435014 0.443897 0.448187 0.461193 0.476989 0.481247 0.487944 0.493148 0.507440 0.516991 0.534128 0.536143 0.546314 0.554010 0.568454 0.583639 0.598874 0.603771 0.607241 0.630507 0.649670 0.675617 0.691343 0.719771 0.739163 0.751070 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-0.82817 -0.31027 1.21183 0.77942 0.31476 -1.60204 0.49416 -1.82221 0.01414 1.92071 0.37389 0.12826 -0.01114 -0.77006 -0.06987 0.00563 -0.02451 -0.08680 -0.13446 0.03614 -0.04402 -0.02330 -0.00411 0.00185 0.01299 -0.03655 0.01517 0.01591 -0.02196 0.00727 0.08233 0.00201 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 41 H 1S 2S 42 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|41 H 1S|2S|42 H 1S|2S 1.21407 0.78264 1.27337 1.19577 1.19055 0.47996 0.39598 0.40272 0.02042 0.02087 0.01820 1.13240 0.85934 0.94173 0.93014 0.95374 1.32922 1.12338 0.18554 0.48349 0.35118 1.17433 0.81403 0.72276 0.57811 0.85588 0.87388 0.88688 0.01653 0.03381 0.08261 1.17448 0.81395 0.74080 0.56285 0.81880 0.90808 0.80563 0.02713 0.06715 0.07371 1.17429 0.81421 0.72117 0.63999 0.89611 0.87507 0.88647 0.19178 0.10905 0.15533 1.17428 0.81417 0.72286 0.63199 0.89494 0.87209 0.89816 0.15373 0.12985 0.15869 1.17430 0.81424 0.72207 0.63383 0.88010 0.86445 0.91043 0.12731 0.09586 0.17833 1.17430 0.81426 0.72256 0.62950 0.85708 0.91371 0.88293 0.07275 0.17245 0.15311 1.17430 0.81416 0.72282 0.64935 0.88378 0.86022 0.91220 0.11478 0.07806 0.21769 1.17427 0.81419 0.72500 0.65764 0.88730 0.88222 0.90216 0.14727 0.11659 0.16643 1.17437 0.81409 0.73957 0.66474 0.73556 0.92211 0.94474 0.07760 0.16072 0.20516 1.17452 0.81410 0.76227 0.44868 0.83246 0.90843 0.81828 0.14211 -0.02378 0.15936 1.17441 0.81399 0.75730 0.38999 0.81679 0.91013 0.85592 0.09415 -0.19206 -0.03970 1.17446 0.81429 0.75380 0.58739 0.84350 0.92784 0.83766 0.24574 0.15455 0.26327 1.17439 0.81401 0.75456 0.54869 0.82249 0.91444 0.87334 0.19545 0.01973 0.20055 1.17440 0.81405 0.75300 0.55479 0.81651 0.93581 0.85560 0.17795 0.22046 0.12081 1.17439 0.81408 0.75526 0.52495 0.81161 0.95321 0.84922 0.11255 0.17572 0.02106 1.17439 0.81410 0.75596 0.51542 0.83236 0.89661 0.88434 0.19891 -0.07707 0.17540 1.17455 0.81401 0.74967 0.67025 0.82515 0.86941 0.82394 0.17745 0.01426 0.09794 0.51321 0.28352 0.51490 0.28876 0.51678 0.26892 0.51269 0.29200 0.51602 0.29619 0.51109 0.27735 0.51319 0.29435 0.51464 0.28579 0.51306 0.29209 0.51474 0.28251 0.51292 0.28467 0.51220 0.26031 0.51501 0.27317 0.50975 0.29271 0.51255 0.25130 0.51591 0.29371 0.51562 0.27143 0.51327 0.27337 0.51302 0.27006 0.51222 0.23346 0.51479 0.24843 0.51226 0.23395 0.51237 0.23675 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 Br O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.005467 -0.290170 -0.038814 0.007419 -0.463477 -0.450772 -0.400931 -0.392664 -0.427361 -0.473084 -0.438660 -0.036424 0.419078 -0.602484 -0.317643 -0.423374 -0.192045 -0.170433 -0.216624 0.203275 0.196340 0.214301 0.195306 0.187790 0.211560 0.192465 0.199570 0.194848 0.202746 0.202411 0.227481 0.211827 0.197535 0.236150 0.190380 0.212951 0.213363 0.216925 0.254317 0.236782 0.253790 0.250883 0.00000 3.15954954e-01 9.30911997e-01 3.59143060e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8031 2.3661 0.0913 2.5004 -128.9397 -121.6785 -129.3901 -4.1793 5.5628 5.1945 -2.2703 4.9910 -2.7207 -4.1793 5.5628 5.1945 40.0331 73.2993 -153.2788 -4.9643 61.1605 -43.6794 -2.4154 33.8662 -49.1439 -22.8193 -6431.3626 -3120.6508 -2170.1318 -449.5184 1210.4482 -386.2808 -22.7383 1163.5526 -33.5398 -1580.6744 -1429.1389 -899.2417 -21.0674 396.5804 -127.1202 0 -749.1691596 6.096E-9 8.961E-6 -1.6879119,3.7106576,-2.0227457,-3.1072398,4.1358207,3.8619601 C01 [X(C17H23Br1O1)] 0.315955 0.930912 0.0359143 @ 0.000002640 -0.000005120 0.000002119 0.000009346 -0.000000388 -0.000005942 0.000018173 0.000012789 0.000028739 -0.000017045 -0.000010723 -0.000018718 -0.000007612 0.000007474 -0.000003238 0.000006618 0.000001727 0.000003303 -0.000010470 -0.000004530 0.000003163 0.000005599 0.000008976 -0.000003783 0.000027411 -0.000000675 -0.000014539 -0.000018885 0.000014953 0.000013997 -0.000009192 -0.000005942 -0.000009861 0.000005919 -0.000008433 0.000001286 -0.000002559 0.000005493 -0.000001041 0.000009917 0.000010381 -0.000006101 -0.000008108 -0.000024733 0.000011618 0.000015629 0.000008102 -0.000016858 0.000017980 -0.000003593 -0.000018977 -0.000006308 -0.000020054 0.000002279 -0.000008128 0.000013113 0.000014201 -0.000013055 0.000001291 -0.000000473 -0.000004633 0.000005367 -0.000002908 0.000001012 0.000005038 -0.000006017 0.000003115 0.000004947 -0.000003301 -0.000006582 0.000002268 -0.000003423 -0.000005873 -0.000002195 -0.000006639 -0.000002041 0.000006904 -0.000004403 -0.000000084 0.000006414 -0.000002802 -0.000007193 0.000004714 -0.000001361 -0.000008260 0.000004222 -0.000003601 -0.000002971 0.000004693 0.000007959 -0.000004200 -0.000007243 0.000004418 0.000002972 -0.000003424 0.000007023 0.000014401 -0.000002218 0.000001169 0.000001462 -0.000007381 -0.000001753 -0.000007942 -0.000004577 0.000001846 -0.000003315 -0.000003179 0.000010759 0.000010308 -0.000005599 0.000007450 0.000007354 0.000000525 0.000013812 0.000002459 -0.000002887 0.000000212 -0.000008045 -0.000002545 -0.000000916 0.000001749 -0.000004669 0.000003427 -0.000001565 0.000000719 -0.000002125 300.0852999999998 AuxInfo=1/0/N:14,12,10,7,8,9,5,6,15,16,17,18,11,13,3,19,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:42BrOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s2;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000181367 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H23BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.0852999999998 0 1 AuxInfo=1/0/N:14,12,10,7,8,9,5,6,15,16,17,18,11,13,3,19,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:42BrOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s2;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28931.inp" -scrdir="/scratch/" chk=000181367-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 000181367 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000356 0.000078 0.081733 0.026668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.143571e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1368.6367978253 237 543 237 70 70 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 42 42 42 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 0 300.0852999999998 AuxInfo=1/0/N:14,12,10,7,8,9,5,6,15,16,17,18,11,13,3,19,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:42BrOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s2;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.053128 0.000000 8.038579 2.427481 0.000000 7.142416 1.486034 1.547991 0.000000 8.597237 3.810274 1.554013 2.533288 0.000000 8.030583 2.500074 2.562985 1.544370 2.965091 0.000000 9.344831 4.322970 2.580922 2.978773 1.546296 2.543961 0.000000 8.579818 3.867872 3.012954 2.551076 2.547919 1.547423 1.544819 0.000000 7.581494 2.890988 1.549833 2.558761 2.578502 3.937850 3.960698 4.447129 0.000000 8.835344 4.271192 2.602208 3.960864 3.156902 5.161582 4.583664 5.463633 1.553010 0.000000 6.316151 1.469004 3.783736 2.496619 5.016626 3.112925 5.362119 4.540388 4.162118 5.613730 0.000000 8.836634 5.113461 3.933675 5.087190 4.594223 6.437865 6.064649 6.857717 2.545957 1.514312 6.301957 0.000000 4.791503 2.509345 4.357900 3.099402 5.419675 3.929653 5.940549 5.083297 4.425961 5.941577 1.525035 6.448283 0.000000 9.239480 6.351166 5.025468 6.200909 5.406198 7.547585 6.914968 7.800074 3.650309 2.554792 7.487290 1.357066 7.463914 0.000000 4.247121 3.000663 4.418200 3.554903 5.502080 4.758668 6.352461 5.775188 3.992845 5.394034 2.554879 5.614955 1.418330 6.500812 0.000000 4.247884 3.711062 5.410641 4.016094 6.240511 4.483222 6.554395 5.457901 5.631438 7.172424 2.558510 7.725377 1.415412 8.667851 2.437504 0.000000 2.927592 4.367900 5.496671 4.702545 6.375577 5.864858 7.277467 6.688148 4.932760 6.236344 3.858757 6.281582 2.463871 6.939286 1.411518 2.826165 0.000000 2.925916 4.892209 6.334569 5.068973 7.034420 5.647436 7.462264 6.419922 6.348787 7.843239 3.864843 8.242045 2.465790 9.021643 2.828859 1.415099 2.460468 0.000000 1.966850 5.134235 6.352003 5.335744 7.077618 6.229676 7.773533 6.961293 6.032046 7.414525 4.349345 7.587234 2.824655 8.225758 2.430321 2.429301 1.411237 1.408628 0.000000 8.961169 2.617738 1.112421 2.151698 2.177941 2.782549 2.823514 3.372932 2.171710 2.799792 4.056501 4.147765 4.941238 5.339546 5.107726 6.054068 6.308794 7.108810 7.198611 0.000000 6.184767 2.126545 2.181385 1.114273 2.811743 2.185544 3.386858 2.826672 2.782154 4.269828 2.685988 5.257814 2.694060 6.225839 3.020764 3.435484 3.941687 4.276656 4.470190 3.076619 0.000000 9.399017 4.606746 2.187723 3.494215 1.106138 3.967004 2.184349 3.505221 2.809780 2.793281 5.919357 4.241226 6.349999 4.921213 6.288889 7.252989 7.136628 8.012531 7.943372 2.511124 3.820650 0.000000 7.879085 4.160483 2.182111 2.814298 1.111040 3.387007 2.181826 2.832724 2.793162 3.494612 5.186868 4.752280 5.274253 5.390597 5.238818 5.963180 5.898711 6.562242 6.517631 3.091779 2.634971 1.777690 0.000000 7.646807 2.784836 3.523918 2.192559 3.973846 1.107416 3.503217 2.185247 4.745892 6.088771 2.833828 7.271140 3.571179 8.385519 4.655013 3.834485 5.697313 5.048405 5.844188 3.790602 2.516271 5.018607 4.219241 0.000000 8.947745 2.690381 2.817684 2.164379 3.361021 1.108534 2.819304 2.188985 4.238406 5.283611 3.433796 6.586944 4.561994 7.776463 5.402322 5.232342 6.628677 6.495075 7.084653 2.578221 3.088348 4.181020 4.054420 1.784424 0.000000 10.201138 4.510877 2.865272 3.398954 2.181462 2.824010 1.109566 2.178258 4.293218 4.732926 5.635944 6.243548 6.451817 7.173621 6.918400 7.159561 7.970761 8.188960 8.537875 2.657145 4.077135 2.496392 3.095243 3.827626 2.646416 0.000000 9.859743 5.379631 3.534780 3.979859 2.188436 3.508234 1.107251 2.190690 4.761661 5.221419 6.367317 6.681162 6.823187 7.373533 7.193479 7.326256 7.996860 8.123992 8.419321 3.835267 4.205432 2.523324 2.497562 4.349173 3.836466 1.780355 0.000000 7.858250 4.213207 3.422900 2.828587 2.831504 2.184234 2.180077 1.109788 4.638380 5.743792 4.703312 7.047790 4.909415 7.880428 5.535730 5.095811 6.248594 5.865213 6.383913 4.059561 2.649436 3.837189 2.664078 2.504050 3.101967 3.092054 2.500095 0.000000 9.363164 4.677190 4.017647 3.509082 3.513002 2.187066 2.194676 1.106865 5.501779 6.460473 5.208714 7.886921 5.843660 8.841606 6.683171 6.068639 7.599576 7.066305 7.755974 4.195942 3.833095 4.352425 3.845996 2.514970 2.517600 2.501983 2.544673 1.779117 0.000000 6.757321 3.340334 2.188313 2.838020 2.814195 4.260535 4.249012 4.612141 1.109950 2.184947 4.363795 2.848079 4.245485 3.652543 3.625467 5.318607 4.302949 5.818325 5.364427 3.093696 2.604417 3.145291 2.570329 4.947166 4.803110 4.821819 4.911009 4.533891 5.714437 0.000000 7.345059 2.431369 2.165016 2.709408 3.514424 4.163663 4.739635 5.001064 1.106306 2.178932 3.606473 2.705036 3.940577 3.943814 3.445766 5.275558 4.518828 6.047580 5.712672 2.512531 3.010871 3.828992 3.771050 4.825562 4.366890 4.971463 5.646432 5.238164 6.016320 1.780901 0.000000 9.182384 4.986961 2.930425 4.371553 2.901395 5.427067 4.337092 5.413350 2.205084 1.106281 6.326432 2.151714 6.572935 2.672454 6.050849 7.695505 6.776522 8.295683 7.868181 3.249005 4.572119 2.263537 3.118620 6.404936 5.627146 4.573096 4.759370 5.617505 6.387993 2.507994 3.102243 0.000000 9.687204 4.354301 2.752164 4.165791 3.394376 5.179064 4.595647 5.551978 2.172155 1.111730 5.778482 2.153201 6.367455 3.247009 5.984022 7.641618 6.979106 8.460408 8.150356 2.488366 4.728601 2.938957 4.027577 6.159567 5.065256 4.478449 5.295720 6.032319 6.448026 3.086947 2.565516 1.781913 0.000000 6.762994 2.029887 4.450423 3.375773 5.825074 4.001049 6.222543 5.495569 4.652232 5.978258 1.105663 6.504187 2.173856 7.732175 2.943032 3.202917 4.246569 4.434633 4.831641 4.534945 3.691244 6.634468 6.086371 3.758711 4.087851 6.365663 7.271125 5.754557 6.121790 4.974338 3.881530 6.819732 6.040044 0.000000 6.781804 2.139655 4.226079 2.784970 5.271139 2.809121 5.295534 4.235088 4.918501 6.367310 1.109711 7.206298 2.170563 8.401272 3.459907 2.645192 4.631184 4.057098 4.846638 4.427322 3.028350 6.246987 5.479143 2.199289 3.094479 5.532179 6.266061 4.438528 4.698844 5.136056 4.506927 6.992709 6.459543 1.788928 0.000000 8.722154 4.917621 4.257505 5.211925 5.212343 6.609660 6.621114 7.257298 2.855494 2.223696 6.001731 1.102497 6.193382 2.122407 5.325045 7.535532 6.053422 8.085995 7.419904 4.360622 5.442161 5.001875 5.432602 7.357774 6.689888 6.737306 7.357407 7.493627 8.275017 3.263460 2.560317 3.115579 2.580903 6.025647 6.975081 0.000000 9.458702 7.070080 5.983991 7.066639 6.460328 8.470417 7.977191 8.805246 4.535038 3.550464 8.110564 2.146731 8.007198 1.096034 6.926851 9.215406 7.251878 9.482974 8.574954 6.282536 7.053268 6.011300 6.410034 9.258283 8.698417 8.234342 8.455106 8.860118 9.859582 4.486587 4.643978 3.765346 4.165924 8.258141 9.086297 2.467413 0.000000 9.561006 6.831767 5.190301 6.447304 5.247436 7.699104 6.728910 7.732030 3.979732 2.827088 8.009513 2.145171 7.952624 1.097503 7.043161 9.077162 7.420214 9.392719 8.621066 5.575049 6.414259 4.638524 5.143033 8.581647 7.981470 7.044119 7.029581 7.756413 8.751754 3.865253 4.526017 2.486832 3.562694 8.376271 8.852403 3.111641 1.867933 0.000000 5.101447 2.735899 3.969106 3.436539 5.197166 4.824224 6.210791 5.872115 3.277235 4.556442 2.748664 4.655533 2.174307 5.598502 1.095509 3.429013 2.173962 3.924319 3.425163 4.564641 3.131415 5.845458 5.056976 4.940867 5.325544 6.677353 7.096378 5.776009 6.839970 3.058754 2.562551 5.323252 5.116167 2.950743 3.808851 4.276235 5.999282 6.233968 0.000000 5.095852 4.009325 5.767121 4.259606 6.527501 4.345568 6.587800 5.319735 6.239466 7.789927 2.767893 8.479805 2.179950 9.485169 3.435276 1.096937 3.923058 2.170096 3.420318 6.308821 3.830013 7.588785 6.337143 3.483881 5.030505 7.130105 7.347737 5.017846 5.745872 6.034138 5.922529 8.290619 8.157364 3.408305 2.395089 8.306265 10.091911 9.866815 4.339674 0.000000 3.028492 5.043716 5.905446 5.359629 6.752334 6.650026 7.817682 7.402442 5.076982 6.191806 4.735490 5.995014 3.455565 6.482008 2.181752 3.919954 1.093797 3.449785 2.181200 6.732458 4.611870 7.387278 6.227108 6.604731 7.392613 8.519107 8.497193 6.955519 8.374504 4.361765 4.675362 6.713457 7.019335 5.035616 5.598554 5.758976 6.662076 6.983990 2.511386 5.016832 0.000000 3.028119 5.831520 7.237208 5.918852 7.821951 6.305863 8.117269 6.966995 7.348875 8.850135 4.742893 9.288566 3.457070 10.038877 3.922656 2.185745 3.450716 1.093804 2.179664 8.017312 5.110441 8.831732 7.305250 5.591187 7.177345 8.874899 8.705106 6.334826 7.500441 6.792001 7.099989 9.248506 9.470414 5.313687 4.744052 9.163996 10.507313 10.363667 5.018105 2.504176 4.351949 0.000000 C17H23BrO 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 0 300.0852999999998 AuxInfo=1/0/N:14,12,10,7,8,9,5,6,15,16,17,18,11,13,3,19,4,1,2/E:(9,10)(11,12)/CRV:1.3,2.3,9.3,10.3,11.3,12.3,14.3,16.3/rA:42BrOCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s4;s5;s6s7;s3;s9;s2;s10;s11;s12;s13;s13;s15;s16;s1s17s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3489372 0.1253971 0.1050925 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= 12720 NPrTT= 62934 LenC2= 11504 LenP2D= 36419. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 237 RedAO= T EigKep= 8.88D-04 NBF= 237 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 237 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= 232 232 232 232 232 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -748.819896482116 -748.927959398113 -0.108062915997 -749.163561765636 -0.235602367523 -749.162944883037 0.000616882599 -749.168219944095 -0.005275061058 -749.169101341916 -0.000881397821 -749.169122539327 -0.000021197410 -749.169128383797 -0.000005844470 -749.169128505620 -0.000000121823 -749.169128540540 -0.000000034920 -749.169128546010 -0.000000005470 -749.169128546556 -0.000000000546 -749.169128546575 -0.000000000019 -749.169128546564 0.000000000011 -749.169128547 14 7.362812723622e+02 -4.472290857288e+03 1.618203658554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 190381 IEndB= 190381 NGot= 402653184 MDV= 402535850 LenX= 402535850 LenY= 402479240 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652523 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= 810000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 128 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.01D+02 7.04D+00. AX will form 128 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 7.52D+01 2.03D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 3.64D-01 1.32D-01. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 3.54D-04 2.29D-03. 65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 4.35D-08 4.47D-05. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 3.65D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.34D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 577 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.689 -11.193 216.244 18.589 -10.781 150.513 350.585 -18.976 368.871 63.118 -33.549 265.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5277.700S 2017-09-19T15:37:54.000+02:00 -18.76019 -9.96728 -9.95072 -9.94167 -9.92632 -9.92612 -9.92510 -9.92352 -9.91913 -9.90033 -9.89724 -9.89419 -9.89206 -9.89201 -9.89089 -9.88997 -9.88591 -9.88432 -0.92740 -0.80419 -0.75860 -0.75130 -0.71942 -0.69590 -0.69333 -0.68298 -0.66366 -0.63464 -0.60776 -0.56980 -0.56605 -0.54745 -0.52541 -0.51707 -0.49807 -0.48997 -0.46525 -0.44676 -0.42351 -0.41974 -0.41633 -0.41447 -0.39641 -0.39496 -0.39033 -0.38622 -0.38096 -0.37591 -0.36065 -0.35364 -0.34847 -0.33550 -0.33032 -0.32387 -0.32082 -0.31618 -0.30846 -0.29903 -0.29128 -0.28618 -0.27970 -0.27783 -0.26896 -0.25964 -0.25598 -0.24994 -0.24301 -0.22075 -0.21771 -0.20536 -0.05678 -0.05393 -0.04844 -0.01767 0.04303 0.04672 0.05521 0.05927 0.07774 0.08376 0.09070 0.09452 0.09967 0.10390 0.10823 0.11739 0.11981 0.12410 0.12737 0.13530 0.14064 0.14117 0.14276 0.15695 0.15726 0.16128 0.16548 0.16871 0.17341 0.17802 0.18391 0.18609 0.19154 0.19404 0.19696 0.20618 0.20803 0.20831 0.22158 0.22461 0.22786 0.23826 0.25173 0.25881 0.26439 0.27353 0.27868 0.28470 0.28930 0.29450 0.29517 0.30270 0.30654 0.30761 0.32058 0.32612 0.33180 0.33505 0.33717 0.34522 0.34933 0.35663 0.35876 0.36346 0.37219 0.37342 0.38344 0.38796 0.39561 0.40176 0.40581 0.41089 0.41423 0.41716 0.42427 0.42949 0.43277 0.43500 0.44388 0.44822 0.46127 0.47700 0.48126 0.48793 0.49315 0.50744 0.51700 0.53415 0.53618 0.54633 0.55404 0.56847 0.58367 0.59887 0.60377 0.60724 0.63053 0.64969 0.67560 0.69138 0.71978 0.73914 0.75100 0.76941 0.79496 0.80456 0.84510 0.86358 0.88935 0.89111 0.90527 0.92067 0.93111 0.95192 0.95454 0.96463 0.98260 0.99130 0.99924 1.01056 1.03359 1.04442 1.05372 1.07572 1.08358 1.09803 1.11242 1.12289 1.13837 1.15866 1.16865 1.17703 1.18203 1.19050 1.19354 1.21623 1.24695 1.28768 1.29604 1.33965 1.34539 1.37100 1.39559 1.43481 1.46545 1.47413 1.56409 1.80268 7.41138 22.29017 22.41540 22.47876 22.50962 22.55598 22.57766 22.58372 22.60577 22.63136 22.63769 22.66888 22.68106 22.69097 22.69379 22.69945 22.72168 22.76968 41.57122 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 Br O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.005475 -0.290137 -0.038596 0.007420 -0.463673 -0.450619 -0.400998 -0.392621 -0.427092 -0.473145 -0.438866 -0.036519 0.419282 -0.602412 -0.317606 -0.423484 -0.192038 -0.170405 -0.216726 0.203152 0.196332 0.214329 0.195333 0.187766 0.211525 0.192444 0.199587 0.194813 0.202738 0.202368 0.227403 0.211813 0.197541 0.236172 0.190429 0.212945 0.213352 0.216948 0.254263 0.236821 0.253797 0.250888 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 O C C C C C C C C C C C C C C C C C 0.005475 -0.290137 0.164556 0.203752 -0.054010 -0.051328 -0.008967 0.004930 0.002679 -0.063791 -0.012265 0.176426 0.419282 -0.172111 -0.063343 -0.186664 0.061759 0.080483 -0.216726 0.00000 4.94538161e-01 -8.49524055e-01 -3.85488070e-02 2.26689386e+02 -1.11933905e+01 2.16243572e+02 1.85894210e+01 -1.07812537e+01 1.50513404e+02 -9.6834 -5.1581 -0.0007 -0.0001 0.0006 3.8498 11.2408 18.8362 33.4057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7499 18.6404 33.3599 51.6176 56.0218 69.6331 78.1172 97.2631 121.9086 141.8434 177.7932 213.3315 227.5620 248.4051 263.3748 281.0171 306.0539 338.6880 349.1107 376.4652 406.5834 417.7633 423.4033 443.7925 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