Gaussian 09 GINC-KIMIK2033 CBGUSER 000036964 EM64L-G09RevD.01 4-May-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 370.0216191999998 0 1 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32BrFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28739.inp" -scrdir="/scratch/" chk=000036964.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 000036964 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 79 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 14 14 14 15 15 15 11 27 12 28 11 12 13 22 14 15 16 23 24 25 26 17 18 19 29 20 30 21 31 21 32 1.89 1.354 1.3516 1.3499 1.3545 1.3504 1.3498 1.4365 0.9721 1.4281 0.9727 1.5764 1.5634 1.5383 1.0977 1.5349 1.5312 1.5183 1.0944 1.0921 1.0947 1.0902 1.3818 1.3817 1.3949 1.0859 1.3949 1.083 1.3947 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 24 24 25 2 2 2 3 3 4 5 5 5 6 6 7 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 28 12 13 22 13 22 22 10 14 15 14 15 15 10 16 23 16 23 23 24 25 26 25 26 26 3 4 11 4 11 11 6 7 11 7 11 11 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 108.2701 107.8759 113.8717 113.6829 103.0305 109.8075 107.7774 108.1527 108.5103 105.5555 106.1704 112.3032 114.4068 109.3308 110.57 107.9683 107.3675 114.1663 108.9634 107.5529 113.0959 111.2757 112.5794 106.6117 104.8183 108.0298 107.1736 106.8453 111.1288 107.8135 111.2709 112.3474 107.0469 106.7187 111.0062 107.5861 111.8785 112.3057 119.038 119.0531 121.9089 119.0461 121.4487 119.5051 119.041 123.8329 117.084 119.9984 119.0731 120.9285 120.0015 119.1129 120.8838 120.008 119.9878 120.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 28 28 28 12 12 12 13 13 13 22 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 23 23 12 12 18 18 12 12 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 32 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 14 15 10 16 23 8 14 15 8 14 15 8 14 15 9 16 23 9 16 23 9 16 23 24 25 26 24 25 26 24 25 26 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 18 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 19 -71.0084 49.5639 165.5707 -56.4131 69.1353 -175.1668 49.5124 -66.7832 167.8345 176.2924 59.9969 -65.3855 -66.9189 176.7855 51.4032 -53.9625 -175.937 63.8173 177.2624 55.288 -64.9578 59.6669 -62.3076 177.4467 165.4956 -74.5318 46.911 -65.626 54.3465 175.7894 51.7355 171.7081 -66.849 -58.0586 -177.4079 61.596 60.0003 -59.349 179.6549 -171.8875 68.7632 -52.2329 179.6387 60.1276 -60.9809 59.9974 -59.5136 179.3778 -66.9318 173.5571 52.4486 86.6654 -93.3946 -149.9424 29.9977 -28.911 151.0291 179.9477 -0.1805 0.0094 179.8812 -179.948 2.4821 -0.0098 -177.5796 -0.0025 179.9848 -179.8768 0.1105 0.0032 -179.5176 177.736 -1.7848 -179.9243 -0.0038 0.0886 -179.9909 179.924 0.0034 -0.5638 179.5156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 10878 NPrTT= 56070 LenC2= 9671 LenP2D= 31402. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 7.54D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00316 0.00384 0.00514 0.00653 0.00717 0.01077 0.01601 0.02155 0.02157 0.02158 0.02160 0.02194 0.02236 0.02253 0.02292 0.02700 0.03558 0.04622 0.04889 0.05238 0.05465 0.05621 0.05876 0.06301 0.06834 0.07779 0.07924 0.08375 0.08562 0.08887 0.09318 0.14936 0.15524 0.15975 0.15996 0.16001 0.16008 0.16092 0.16134 0.16546 0.17715 0.18371 0.19043 0.19680 0.21762 0.22015 0.22259 0.22772 0.24085 0.24473 0.24905 0.24998 0.25409 0.25781 0.26408 0.26513 0.27329 0.28114 0.28426 0.28758 0.29685 0.31456 0.32848 0.33729 0.34109 0.34518 0.34731 0.34929 0.35157 0.35211 0.35269 0.35571 0.37683 0.42080 0.42584 0.43566 0.45662 0.46250 0.46926 0.47306 0.48538 0.49240 0.52715 0.52964 0.54373 0.54743 0.54964 0.55152 0.66263 RFO step: Lambda=-4.52576128D-07. 1 2 3 0.00097690 0.00000125 0.00000000 0.00000112 0.00000011 0.00000011 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 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 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 3.70498 2.67914 2.67951 2.64582 2.68181 2.67304 2.63186 2.72845 1.92036 2.82227 1.86616 2.98962 2.94893 2.92503 2.09360 2.97672 2.96070 2.87493 2.09332 2.08325 2.08217 2.07948 2.67404 2.67993 2.67082 2.07236 2.66614 2.07005 2.66423 2.06632 2.66844 2.06673 1.84915 1.93196 1.95422 2.02743 1.79629 1.92790 1.85892 1.88553 1.93942 1.87655 1.81740 1.98615 1.93171 1.90418 1.84280 1.91331 1.90395 1.97898 1.91514 1.90776 1.90305 1.96274 1.94565 1.89087 1.87460 1.88415 1.84311 1.86014 1.92301 1.86311 1.99623 1.96903 1.86068 1.86583 1.95818 1.86268 1.93177 1.97801 2.10259 2.10224 2.07831 2.11076 2.09458 2.07784 2.10749 2.09109 2.08445 2.07381 2.10487 2.10451 2.07690 2.10418 2.10210 2.08206 2.08204 2.11906 -0.63129 1.55278 -2.71143 3.04633 -1.09923 0.98921 1.10739 -1.01382 3.11771 -2.93864 1.22333 -0.92832 -0.88245 -3.00366 1.12787 -0.95396 -3.04894 1.09564 3.04031 0.94533 -1.19327 0.99693 -1.09805 3.04653 2.98410 -1.20149 0.91740 -1.04911 1.04848 -3.11582 0.97775 3.07534 -1.08896 -0.85734 -2.93007 1.21916 1.29843 -0.77430 -2.90825 -2.81817 1.39229 -0.74167 -2.80809 1.39907 -0.69279 1.38972 -0.68631 -2.77817 -0.80861 -2.88464 1.30669 2.27587 -0.85525 -1.95292 1.19915 0.18977 -2.94135 -3.14114 0.00360 -0.00988 3.13486 3.13807 0.01573 0.00680 -3.11553 0.00526 -3.14032 -3.13946 -0.00185 0.00079 -3.13871 3.12319 -0.01630 3.13749 0.00258 -0.00012 -3.13502 -3.14047 -0.00557 -0.00097 3.13393 0.00000 0.00015 -0.00019 -0.00007 0.00008 -0.00009 0.00000 0.00001 0.00002 0.00005 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00007 -0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00012 -0.00003 -0.00004 0.00002 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00005 0.00007 0.00009 -0.00012 0.00001 -0.00012 0.00001 0.00004 0.00010 -0.00001 -0.00003 0.00000 0.00002 -0.00005 0.00000 0.00002 0.00001 0.00001 -0.00005 0.00002 -0.00002 -0.00002 0.00006 0.00000 -0.00002 0.00004 0.00005 -0.00007 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00004 0.00003 0.00002 -0.00003 -0.00005 -0.00005 -0.00002 0.00001 0.00000 0.00002 0.00005 0.00003 -0.00003 0.00000 -0.00002 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00024 -0.00022 -0.00010 0.00001 -0.00011 -0.00002 -0.00004 -0.00001 0.00021 0.00004 0.00007 0.00012 0.00008 -0.00003 0.00002 -0.00013 0.00000 -0.00003 -0.00005 -0.00002 -0.00002 -0.00008 -0.00004 -0.00003 0.00000 -0.00004 -0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00011 -0.00006 -0.00001 0.00018 -0.00011 -0.00005 0.00013 -0.00015 0.00005 -0.00004 -0.00003 0.00002 -0.00004 0.00004 0.00007 -0.00009 -0.00011 0.00020 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-0.00019 -0.00015 0.00005 0.00060 -0.00042 -0.00016 0.00024 -0.00014 0.00003 -0.00013 0.00020 0.00054 0.00004 -0.00015 -0.00021 -0.00010 0.00003 0.00023 0.00004 -0.00012 -0.00005 -0.00001 0.00000 0.00007 -0.00001 0.00005 0.00006 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00007 0.00001 0.00025 -0.00038 0.00008 0.00004 -0.00026 0.00007 0.00013 -0.00008 -0.00017 0.00017 0.00045 0.00033 -0.00072 -0.00002 -0.00053 -0.00015 0.00015 0.00017 0.00008 0.00026 -0.00014 0.00019 -0.00036 0.00010 0.00021 0.00002 -0.00001 -0.00025 -0.00006 0.00009 0.00009 0.00012 -0.00023 0.00002 0.00008 0.00010 -0.00009 0.00010 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00016 0.00019 -0.00002 -0.00004 0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00063 0.00105 0.00131 -0.00256 -0.00276 -0.00245 0.00048 0.00015 0.00050 0.00070 0.00037 0.00071 0.00044 0.00011 0.00046 -0.00101 -0.00057 -0.00108 -0.00119 -0.00075 -0.00126 -0.00120 -0.00077 -0.00128 -0.00205 -0.00190 -0.00200 -0.00184 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-0.00020 -0.00012 0.00010 0.00023 -0.00013 0.00012 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00004 -0.00019 0.00022 -0.00002 -0.00006 0.00008 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00040 0.00084 0.00111 -0.00392 -0.00389 -0.00370 0.00010 -0.00023 0.00008 0.00039 0.00006 0.00038 -0.00003 -0.00036 -0.00004 -0.00076 -0.00037 -0.00096 -0.00114 -0.00075 -0.00134 -0.00102 -0.00064 -0.00123 -0.00206 -0.00195 -0.00207 -0.00175 -0.00164 -0.00176 -0.00156 -0.00145 -0.00157 -0.00012 -0.00004 -0.00044 0.00006 0.00014 -0.00027 -0.00068 -0.00060 -0.00100 0.00017 0.00045 0.00017 0.00046 0.00074 0.00046 0.00054 0.00082 0.00054 0.00001 0.00002 -0.00049 -0.00049 -0.00004 -0.00004 0.00005 0.00012 0.00005 0.00012 -0.00002 0.00030 -0.00002 0.00030 -0.00010 0.00007 -0.00017 0.00000 0.00005 0.00009 -0.00028 -0.00023 0.00017 0.00013 0.00000 -0.00004 -0.00014 -0.00010 -0.00019 -0.00015 3.70497 2.67998 2.67888 2.64556 2.68206 2.67280 2.63187 2.72827 1.92055 2.82301 1.86623 2.98954 2.94884 2.92501 2.09360 2.97697 2.96061 2.87481 2.09324 2.08320 2.08215 2.07953 2.67395 2.67994 2.67085 2.07237 2.66607 2.06997 2.66419 2.06630 2.66851 2.06672 1.84951 1.93152 1.95428 2.02765 1.79592 1.92792 1.85917 1.88530 1.93930 1.87669 1.81782 1.98650 1.93095 1.90419 1.84235 1.91307 1.90399 1.97934 1.91515 1.90802 1.90297 1.96286 1.94535 1.89094 1.87479 1.88415 1.84314 1.85979 1.92289 1.86325 1.99618 1.96935 1.86048 1.86571 1.95828 1.86291 1.93164 1.97813 2.10256 2.10224 2.07834 2.11078 2.09459 2.07781 2.10745 2.09090 2.08467 2.07378 2.10481 2.10459 2.07693 2.10418 2.10207 2.08209 2.08202 2.11905 -0.63089 1.55362 -2.71032 3.04242 -1.10312 0.98551 1.10749 -1.01405 3.11780 -2.93825 1.22339 -0.92795 -0.88248 -3.00402 1.12783 -0.95472 -3.04931 1.09468 3.03917 0.94458 -1.19461 0.99591 -1.09868 3.04531 2.98204 -1.20344 0.91533 -1.05086 1.04685 -3.11758 0.97618 3.07389 -1.09053 -0.85746 -2.93011 1.21872 1.29849 -0.77416 -2.90852 -2.81885 1.39169 -0.74267 -2.80791 1.39953 -0.69262 1.39017 -0.68557 -2.77771 -0.80807 -2.88382 1.30722 2.27589 -0.85523 -1.95341 1.19866 0.18973 -2.94139 -3.14109 0.00372 -0.00983 3.13498 3.13804 0.01603 0.00678 -3.11523 0.00515 -3.14026 -3.13963 -0.00185 0.00083 -3.13862 3.12291 -0.01654 3.13766 0.00271 -0.00012 -3.13507 -3.14061 -0.00567 -0.00116 3.13379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000037 0.006126 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.045533e-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 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 16 17 17 18 18 19 19 20 20 21 14 14 14 15 15 15 11 27 12 28 11 12 13 22 14 15 16 23 24 25 26 17 18 19 29 20 30 21 31 21 32 1.9606 1.4177 1.4179 1.4001 1.4192 1.4145 1.3927 1.4438 1.0162 1.4935 0.9875 1.582 1.5605 1.5479 1.1079 1.5752 1.5667 1.5213 1.1077 1.1024 1.1018 1.1004 1.415 1.4182 1.4133 1.0966 1.4109 1.0954 1.4099 1.0934 1.4121 1.0937 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 24 24 25 2 2 2 3 3 4 5 5 5 6 6 7 12 12 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 28 12 13 22 13 22 22 10 14 15 14 15 15 10 16 23 16 23 23 24 25 26 25 26 26 3 4 11 4 11 11 6 7 11 7 11 11 17 18 18 19 29 29 20 30 30 21 31 31 21 32 32 19 20 20 105.9487 110.6929 111.9683 116.1632 102.9199 110.4604 106.5081 108.0331 111.1207 107.5186 104.1292 113.7982 110.6788 109.1017 105.5849 109.6245 109.0885 113.387 109.7297 109.3069 109.0366 112.4568 111.4777 108.339 107.4065 107.9536 105.6022 106.5782 110.1803 106.7484 114.3756 112.8173 106.6088 106.9043 112.1954 106.7237 110.6825 113.3319 120.4697 120.4493 119.0784 120.9376 120.0105 119.0516 120.7501 119.8105 119.4303 118.8203 120.6 120.5793 118.9978 120.5608 120.4413 119.2934 119.2921 121.4134 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 27 27 27 28 28 28 12 12 12 13 13 13 22 22 22 11 11 11 13 13 13 22 22 22 11 11 11 12 12 12 22 22 22 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 23 23 12 12 18 18 12 12 17 17 16 16 29 29 16 16 30 30 17 17 31 31 18 18 32 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 14 15 10 16 23 8 14 15 8 14 15 8 14 15 9 16 23 9 16 23 9 16 23 24 25 26 24 25 26 24 25 26 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 17 18 17 18 17 18 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 1 20 1 20 1 19 1 -36.1702 88.9678 -155.3534 174.5421 -62.9811 56.6776 63.4489 -58.0874 178.6317 -168.3718 70.0919 -53.189 -50.5608 -172.097 64.6221 -54.6578 -174.6914 62.7755 174.1972 54.1636 -68.3695 57.1201 -62.9135 174.5534 170.9764 -68.8403 52.5629 -60.1097 60.0736 -178.5232 56.0207 176.204 -62.3928 -49.1221 -167.8809 69.8525 74.3948 -44.3641 -166.6307 -161.469 79.7722 -42.4944 -160.8916 80.1611 -39.6939 79.6249 -39.3225 -159.1774 -46.3302 -165.2775 74.8676 130.398 -49.002 -111.8938 68.7062 10.8732 -168.5268 -179.9741 0.2063 -0.566 179.6144 179.798 0.9013 0.3897 -178.507 0.3011 -179.9274 -179.8776 -0.1061 0.045 -179.835 178.9458 -0.9342 179.7648 0.1479 -0.0068 -179.6237 -179.9358 -0.3189 -0.0557 -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 = -0.0001|-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 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 0 370.0216191999998 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32BrFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.768349 0.000000 9.125118 2.177306 0.000000 10.477477 2.171377 2.182955 0.000000 9.459009 4.212739 2.747188 3.372690 0.000000 9.306776 4.753441 4.223595 4.056092 2.175001 0.000000 10.717419 4.043939 3.404351 2.455570 2.169923 2.178729 0.000000 8.866165 2.731375 3.576925 2.784198 3.582316 2.771009 2.786172 0.000000 6.751152 3.219803 4.585455 4.638560 5.183859 4.514018 5.155685 2.523637 0.000000 6.958565 2.958243 2.953519 3.785716 2.993937 3.003262 3.803721 2.446774 2.460257 0.000000 8.504053 2.384847 2.384924 2.398725 2.380425 2.389405 2.394911 1.436539 2.984146 1.576434 0.000000 6.171287 2.858065 3.720734 4.426560 4.500268 4.364853 5.018212 2.911004 1.428130 1.563434 2.631407 0.000000 6.764180 3.603695 2.761623 4.364667 2.886112 3.733787 4.429275 3.833378 3.799750 1.538293 2.607609 2.537835 0.000000 9.154858 1.353982 1.351562 1.349917 2.938804 3.706698 2.821957 2.366901 3.685725 2.584121 1.534913 3.202068 3.116296 0.000000 9.434703 3.700840 2.960956 2.822263 1.354517 1.350369 1.349792 2.373513 4.332784 2.612425 1.531245 3.995269 3.206993 2.501337 0.000000 4.653037 4.244086 4.885369 5.892409 5.497602 5.348790 6.339031 4.319900 2.383782 2.587069 3.993701 1.518251 3.008979 4.614055 5.183839 0.000000 4.161420 4.764800 5.625779 6.688745 6.675310 6.675055 7.484592 5.358097 3.166740 3.805284 5.094781 2.500174 4.047126 5.424040 6.397693 1.381751 0.000000 4.161334 5.279473 5.548896 6.627275 5.527180 5.192776 6.592255 4.845042 3.227171 2.917922 4.446637 2.500350 3.144619 5.363164 5.320613 1.381732 2.415931 0.000000 2.855448 6.138416 6.840133 8.035482 7.723480 7.698932 8.702615 6.633743 4.394701 4.931306 6.339031 3.782053 4.971041 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6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21274 0.79305 0.97017 1.35561 1.34910 0.18152 0.50629 0.53524 0.01069 0.02596 0.01869 1.13096 0.86126 1.02832 0.89951 1.33636 1.20624 1.39985 0.43453 0.35253 0.48254 1.13097 0.86125 1.02940 0.89958 1.41110 1.41379 1.11582 0.48741 0.48337 0.28811 1.13098 0.86123 1.03209 0.89560 1.13007 1.40292 1.40380 0.29877 0.47109 0.47365 1.13097 0.86125 1.02915 0.89984 1.41707 1.37824 1.14554 0.49103 0.46593 0.31200 1.13097 0.86124 1.03078 0.89666 1.40093 1.22198 1.31492 0.48092 0.35869 0.42193 1.13098 0.86122 1.03215 0.89721 1.12643 1.40836 1.40182 0.29737 0.46826 0.47756 1.13226 0.85945 0.93969 0.92168 1.33345 1.12661 1.01123 0.46627 0.31674 0.30402 1.13226 0.85951 0.94005 0.90512 1.34716 1.13678 0.98948 0.53043 0.34953 0.23441 1.17429 0.81397 0.71482 0.63281 0.81720 0.90516 0.90465 0.01512 0.09708 0.12071 1.17434 0.81383 0.73799 0.56255 0.92385 0.86751 0.76728 0.08586 0.09422 0.00773 1.17436 0.81385 0.73252 0.66168 0.89796 0.94119 0.74017 0.07315 0.22193 0.05367 1.17414 0.81428 0.71740 0.73343 0.95299 0.94145 0.85284 0.22001 0.23040 0.12171 1.17464 0.81378 0.82005 0.23649 0.74655 0.85456 0.77290 0.07702 0.09499 0.10390 1.17463 0.81376 0.81846 0.21517 0.80770 0.84538 0.71941 0.08257 0.09612 0.08502 1.17431 0.81387 0.75718 0.34156 0.90727 0.93308 0.78908 -0.16206 -0.31856 0.19991 1.17433 0.81399 0.75432 0.54820 0.92337 0.95185 0.76840 0.06771 0.20422 0.21943 1.17430 0.81396 0.75187 0.52147 0.93172 0.94290 0.77881 0.09796 0.11585 0.25553 1.17436 0.81402 0.75512 0.51237 0.93656 0.92370 0.77235 0.05243 0.02440 0.21483 1.17435 0.81400 0.75355 0.52437 0.91564 0.94604 0.77223 -0.04362 0.14925 0.20488 1.17443 0.81399 0.74660 0.66736 0.80067 0.94847 0.82458 -0.05100 0.06724 0.26392 0.51781 0.23738 0.52126 0.20914 0.51486 0.22496 0.51299 0.25360 0.51388 0.22182 0.47628 0.13298 0.49170 0.15429 0.51779 0.22464 0.52253 0.21643 0.51616 0.22825 0.51677 0.22863 2.7803 0.1415 -0.4360 2.8178 -149.2929 -125.1186 -133.3844 -0.0748 1.5734 1.9386 -13.3609 10.8133 2.5476 -0.0748 1.5734 1.9386 -205.6278 -25.8329 17.5775 -44.0447 -26.2541 -3.6283 -71.1093 -4.6775 1.6398 10.6407 -9332.6696 -1117.8117 -682.8287 -199.8962 87.8640 -136.3391 24.2670 101.6188 23.2079 -1622.9285 -1688.1288 -316.7064 10.0083 20.7600 -31.0884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370.0216191999998 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32BrFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.103519 0.000000 9.062276 2.258733 0.000000 10.678977 2.258982 2.261642 0.000000 9.863087 4.248459 2.879105 2.982327 0.000000 9.100851 4.898234 4.352648 4.222407 2.272093 0.000000 10.787184 4.242294 4.032415 2.775847 2.258998 2.252616 0.000000 9.045861 2.740974 3.711514 2.975548 3.632124 2.988130 2.635347 0.000000 6.945758 3.023023 4.300567 4.660222 5.276867 4.605606 5.062817 2.568949 0.000000 7.071543 3.183429 2.987234 3.872245 3.209429 2.793220 3.811934 2.496726 2.432687 0.000000 8.614923 2.456033 2.517040 2.480347 2.479624 2.453763 2.474417 1.443831 2.881154 1.582039 0.000000 6.302470 2.957496 3.444055 4.489856 4.605984 4.289524 5.047182 3.062816 1.493480 1.560507 2.604830 0.000000 6.856433 4.099283 2.988928 4.488935 3.045895 3.176667 4.477526 3.894172 3.819399 1.547859 2.656726 2.553378 0.000000 9.288161 1.417738 1.417937 1.400105 2.845479 3.800365 3.129558 2.436221 3.517112 2.644865 1.575213 3.132810 3.324854 0.000000 9.526049 3.786738 3.213480 2.821567 1.419151 1.414511 1.392720 2.375650 4.315852 2.589994 1.566737 3.984686 3.094881 2.559533 0.000000 4.781131 4.401216 4.640868 5.961472 5.681175 5.162681 6.334085 4.426290 2.463973 2.575733 3.972274 1.521345 3.000210 4.581483 5.162963 0.000000 4.242267 4.994599 4.972867 6.652301 6.413921 6.253636 7.377855 5.605739 3.633239 3.607174 4.969056 2.549529 3.558896 5.254607 6.148423 1.415042 0.000000 4.242780 5.478831 5.807880 6.897555 6.335940 5.315535 6.773947 4.857491 2.955257 3.232778 4.645828 2.551942 3.734228 5.580786 5.651753 1.418158 2.442151 0.000000 2.921726 6.402724 6.315200 8.045543 7.591215 7.282452 8.618958 6.866701 4.795013 4.809408 6.266321 3.854109 4.601312 6.646884 7.351932 2.460936 1.413335 2.831032 0.000000 2.923512 6.787041 6.994911 8.248754 7.524106 6.487330 8.102287 6.263066 4.295972 4.531185 6.009029 3.852489 4.738603 6.907256 6.937236 2.459209 2.827355 1.410859 2.461081 0.000000 1.960589 7.162640 7.193224 8.735867 8.067440 7.365796 8.919860 7.125903 5.042292 5.166036 6.687348 4.341885 5.087848 7.346226 7.676496 2.820543 2.430292 2.432297 1.409852 1.412078 0.000000 6.942759 4.045321 4.030112 4.598772 3.632285 2.437202 3.890487 2.579685 2.592566 1.107884 2.124626 2.155250 2.164485 3.522006 2.763439 2.806027 4.046137 2.941123 5.060912 4.220925 5.112014 0.000000 6.749500 2.379495 2.863504 4.160444 4.713585 4.901042 5.321705 3.479215 2.130639 2.197584 2.867446 1.107737 2.864226 2.792484 4.310964 2.157766 2.619706 3.447529 4.028428 4.611026 4.822165 3.078945 0.000000 5.867111 4.927919 3.974778 5.554142 4.058136 3.843186 5.430792 4.648564 4.089192 2.173550 3.579270 2.778830 1.102409 4.330726 4.046665 2.621899 3.047529 3.150595 3.834607 3.917561 4.193832 2.456205 3.238673 0.000000 7.159241 3.848690 2.365278 4.294203 3.223520 3.987653 4.882912 4.360576 4.208133 2.216499 3.019690 2.830272 1.101839 3.134943 3.572050 3.340319 3.536308 4.364743 4.648154 5.309775 5.410436 3.103455 2.701500 1.787099 0.000000 7.619371 4.705545 3.340621 4.574114 2.417061 2.611107 4.083975 4.154205 4.627108 2.203192 2.882830 3.522896 1.100414 3.660886 2.717255 4.016077 4.615801 4.555139 5.565116 5.514398 5.943228 2.533721 3.866981 1.775392 1.781135 0.000000 8.379886 2.681556 4.007627 3.619900 4.407337 3.677188 3.644292 1.016211 1.643961 2.462297 1.980822 2.504140 3.991514 2.825969 3.224111 3.799609 5.008910 4.203685 6.238103 5.603581 6.466881 2.526638 3.001158 4.580421 4.450039 4.480588 0.000000 6.835727 3.344148 4.856091 5.263076 6.165093 5.592105 5.948191 3.396005 0.987527 3.315530 3.764815 2.061067 4.583158 4.142746 5.251134 2.691189 3.631290 3.204774 4.709935 4.382315 5.001272 3.530862 2.397379 4.761804 4.843012 5.476361 2.419908 0.000000 5.090776 4.596697 4.440731 6.279890 6.288888 6.508979 7.383720 5.726926 3.939106 3.803077 4.965398 2.758793 3.637375 4.919736 6.181701 2.181115 1.096644 3.439330 2.169199 3.923973 3.421463 4.492663 2.370609 3.359130 3.282643 4.706551 5.198583 3.897912 0.000000 5.093407 5.485489 5.979712 6.732890 6.153112 4.807954 6.271737 4.338298 2.737292 3.149559 4.372939 2.757506 3.945951 5.520600 5.274907 2.180758 3.436237 1.095424 3.926319 2.170086 3.424615 2.541751 3.810716 3.534737 4.742111 4.610502 3.709080 3.146538 4.347464 0.000000 3.024663 7.040338 6.826761 8.701078 8.290667 8.181868 9.466029 7.782995 5.727420 5.687796 7.101399 4.731572 5.319277 7.318286 8.181353 3.452488 2.183231 3.924470 1.093447 3.450906 2.179869 6.040028 4.714082 4.568676 5.189263 6.265574 7.171761 5.575100 2.502534 5.019727 0.000000 3.024309 7.652809 7.914511 9.034001 8.184595 6.901002 8.624484 6.826359 4.980260 5.270952 6.699430 4.731355 5.530598 7.735484 7.516699 3.451793 3.921001 2.180762 3.449817 1.093668 2.180591 4.766735 5.580669 4.693447 6.213222 6.188220 6.179036 5.082556 5.017600 2.505267 4.351394 0.000000 0.6101857 0.0871819 0.0844458 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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10878 NPrTT= 56070 LenC2= 9609 LenP2D= 31093. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 8.15D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1225.00420428673 -1225.05029293277 -0.046088646040 -1225.38388339991 -0.333590467140 -1225.39808154051 -0.014198140600 -1225.40331540639 -0.005233865878 -1225.40382869354 -0.000513287149 -1225.40386998590 -0.000041292356 -1225.40387725056 -0.000007264659 -1225.40387749684 -0.000000246283 -1225.40387752243 -0.000000025589 -1225.40387752547 -0.000000003044 -1225.40387752613 -0.000000000654 -1225.40387752611 0.000000000015 -1225.40387752617 -0.000000000055 -1225.40387753 14 1.212978340327e+03 -6.696550344565e+03 2.351243235200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185303. IVT= 184277 IEndB= 184277 NGot= 939524096 MDV= 567745129 LenX= 567745129 LenY= 567690399 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.09385913e+00 5.56735265e-02 -1.71532178e-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 35 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025039591 0.006039114 -0.003929496 0.027516065 -0.043319265 0.013079645 -0.001104676 0.003300391 -0.051236918 -0.042278025 -0.015636158 0.008110148 -0.002114156 0.018317107 -0.048246605 0.015591919 0.034601960 0.029689156 -0.042619311 -0.007114367 0.013528400 -0.029010192 0.022361062 0.011552598 -0.003039364 -0.028872999 0.020719253 -0.000540793 0.005585733 -0.014307832 0.024377078 -0.018097124 0.009873671 -0.000325715 0.008967339 -0.020073718 0.002209763 0.002543912 -0.007374345 0.001453148 0.033266341 0.005699937 0.017574375 -0.022524387 0.007000964 -0.041663170 -0.001131788 -0.003834058 0.011141622 -0.008334406 -0.003201700 0.017508968 0.014675466 0.003820553 0.010055025 -0.014518503 -0.001551733 0.004130497 0.016076312 0.002658529 -0.009985332 -0.002073661 0.000864809 0.000761497 0.005504661 0.005667402 -0.001811812 -0.005717785 0.002484939 0.007607879 0.000316854 0.004414981 0.000199050 -0.003425715 -0.003717123 -0.005513615 0.001351736 -0.002347505 0.015462839 -0.013819852 0.009759867 0.001131767 0.011164549 0.012741203 -0.003255043 -0.005285085 -0.000106454 -0.007193906 0.003544280 -0.000326410 0.004996061 -0.002232273 -0.001034784 0.003697965 0.004486554 -0.000377373 0.051236918 0.016532154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.45705766123 -1225.45709483489 -0.000037173656 -1225.45709459590 0.000000238986 -1225.45709515901 -0.000000563109 -1225.45709517951 -0.000000020501 -1225.45709518370 -0.000000004189 -1225.45709518387 -0.000000000161 -1225.45709518388 -0.000000000015 -1225.45709518 8 1.211205848699e+03 -6.621840819703e+03 2.315452820059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185303. IVT= 184277 IEndB= 184277 NGot= 939524096 MDV= 567745129 LenX= 567745129 LenY= 567690399 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= 27261 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.323101 -24.322864 -24.319952 -24.318206 -24.317577 -24.314117 -18.817907 -18.782150 -10.169889 -10.167946 -10.039195 -10.003677 -9.987868 -9.960920 -9.951416 -9.946388 -9.945941 -9.945866 -9.943681 -9.909141 -1.211532 -1.204734 -1.132932 -1.131493 -1.126991 -1.126546 -0.988472 -0.963844 -0.827256 -0.787861 -0.769820 -0.732193 -0.716010 -0.697890 -0.662722 -0.644805 -0.609094 -0.593499 -0.583605 -0.560425 -0.549790 -0.542824 -0.534283 -0.528156 -0.518607 -0.511421 -0.488438 -0.482750 -0.461000 -0.441992 -0.438924 -0.428852 -0.415961 -0.412401 -0.411516 -0.405956 -0.400457 -0.400145 -0.392785 -0.387220 -0.377127 -0.374402 -0.370885 -0.366619 -0.365863 -0.363506 -0.360745 -0.356690 -0.354918 -0.347544 -0.343618 -0.336797 -0.326331 -0.303984 -0.297271 -0.275690 -0.271690 -0.264733 -0.256902 -0.240242 -0.082231 -0.076298 -0.063783 -0.021678 -0.005241 0.006386 0.023616 0.031304 0.032056 0.033177 0.038249 0.044490 0.047654 0.054420 0.074895 0.076938 0.084979 0.097876 0.102317 0.123519 0.125376 0.133575 0.136004 0.139823 0.148541 0.149441 0.157916 0.169022 0.173625 0.179593 0.195870 0.204658 0.210119 0.221848 0.229845 0.247400 0.252069 0.263531 0.268370 0.273956 0.280612 0.297097 0.307266 0.314409 0.318119 0.321860 0.329044 0.337634 0.343270 0.348433 0.354450 0.369507 0.373087 0.384667 0.391453 0.394113 0.396402 0.406757 0.411461 0.425171 0.428786 0.445882 0.463392 0.467955 0.479725 0.492167 0.498602 0.503729 0.523903 0.550190 0.559442 0.584423 0.589733 0.612710 0.636938 0.650138 0.669756 0.686711 0.708533 0.723146 0.735239 0.751844 0.756645 0.771996 0.787236 0.805562 0.807245 0.829690 0.831301 0.865124 0.881581 0.891578 0.902448 0.903338 0.927498 0.931856 0.957293 0.968797 0.973093 0.988262 0.996196 1.010434 1.020474 1.037836 1.046988 1.078211 1.083796 1.100873 1.115769 1.131157 1.140743 1.147677 1.154481 1.169010 1.187971 1.197444 1.208204 1.254338 1.270467 1.303760 1.328927 1.383280 1.421013 1.450398 1.694385 1.779021 1.861905 1.868363 1.896996 1.932301 2.124561 2.199125 7.469935 22.221892 22.313664 22.361503 22.472918 22.515204 22.535726 22.583760 22.618128 22.640702 22.645827 22.672518 22.745956 41.465434 41.562138 52.916026 52.924606 52.942626 52.960728 53.016704 53.061804 37.166433 37.166439 37.166059 37.166393 37.166369 37.165928 29.118094 29.116202 15.964612 15.964543 15.958505 15.958630 15.957451 15.957340 15.953949 15.954595 15.954637 15.954715 15.954328 15.955769 3.257738 3.316112 3.856448 3.865729 3.882187 3.881668 2.432944 2.571889 1.410451 1.489933 1.242578 1.722956 1.614128 1.575842 2.704622 1.672126 2.334814 1.603774 1.717029 1.726309 1.961128 2.573841 2.444638 2.721302 2.562286 1.759856 1.271866 2.142764 1.541352 1.462582 1.391934 1.526401 2.230359 1.776397 2.633935 2.799552 3.057822 2.259233 2.339964 2.554142 2.750994 2.626529 2.972088 1.735386 3.178494 2.227462 3.378203 2.492012 3.448837 1.606600 1.418198 1.761706 1.470758 1.802636 1.444744 2.119141 0.771362 1.208018 2.425863 1.152271 1.531080 1.397517 1.438611 3.001846 2.844303 2.035863 3.526309 2.731024 0.858826 3.870270 0.842903 0.851687 2.987404 1.745527 1.527373 1.379540 1.428601 1.589732 1.684906 1.631137 1.982693 1.628478 1.925629 1.496484 1.564911 1.547452 1.990554 1.948411 1.846609 1.186827 1.563229 1.775895 1.727789 2.302828 1.645674 1.686956 1.970664 1.619755 1.672576 1.427761 1.516387 1.471307 1.560564 1.499695 1.848270 1.623354 1.476958 2.005658 1.685011 1.688224 1.985252 2.287401 1.757423 1.936990 1.608129 2.075680 1.954233 1.765250 1.806316 1.936217 2.046193 1.131530 2.063940 2.269286 1.791336 1.950878 1.947147 2.241825 2.142260 2.331677 2.399419 3.194456 2.422474 2.258083 2.118975 2.471707 2.771172 2.222308 2.615003 2.443642 2.534331 2.598622 2.840681 3.119432 3.055731 3.057714 3.211790 3.110943 2.892299 2.916939 3.023443 2.944818 2.878220 3.025478 2.973295 3.159815 3.179881 3.075753 3.308996 3.126274 3.224213 3.136639 3.146446 3.268507 3.225238 3.164198 3.075709 3.292761 3.059243 3.364794 2.944459 2.856691 3.245796 3.370486 3.107202 3.053239 3.344944 3.241729 3.177485 3.159356 3.096587 3.046206 3.149989 3.324223 4.778578 5.421591 6.180882 6.374284 6.421626 6.460682 6.411773 6.573431 3.362528 57.397554 57.399569 57.390611 57.406939 57.403376 57.407566 57.403689 57.397648 57.390964 57.383437 57.397842 57.383103 105.847504 105.844044 135.437358 135.436351 135.434894 135.431490 135.435935 135.429301 1.211205848699D+03 PT7591.600S Thu May 4 18:40:26 2017 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 Br F F F F F F O O C C C C C C C C C C C C H H H H H H H H H H H 0.040938 -0.132103 -0.120786 -0.100200 -0.131027 -0.119038 -0.101358 -0.411395 -0.424730 -0.195812 -0.035155 -0.310466 -0.758666 0.305114 0.341783 0.564356 -0.425819 -0.384384 -0.180137 -0.210687 -0.256269 0.244810 0.269605 0.260183 0.233408 0.264303 0.390732 0.354004 0.257569 0.261035 0.255590 0.254601 0.00000 -24.31412 -18.81791 -18.78215 -10.16989 -10.16795 -10.03920 -10.00368 -9.98787 -9.96092 -9.95142 -9.94639 -9.94594 -9.94587 -9.94368 -9.90914 -1.21153 -1.20473 -1.13293 -1.13149 -1.12699 -1.12655 -0.98847 -0.96384 -0.82726 -0.78786 -0.76982 -0.73219 -0.71601 -0.69789 -0.66272 -0.64480 -0.60909 -0.59350 -0.58361 -0.56043 -0.54979 -0.54282 -0.53428 -0.52816 -0.51861 -0.51142 -0.48844 -0.48275 -0.46100 -0.44199 -0.43892 -0.42885 -0.41596 -0.41240 -0.41152 -0.40596 -0.40046 -0.40015 -0.39279 -0.38722 -0.37713 -0.37440 -0.37089 -0.36662 -0.36586 -0.36351 -0.36074 -0.35669 -0.35492 -0.34754 -0.34362 -0.33680 -0.32633 -0.30398 -0.29727 -0.27569 -0.27169 -0.26473 -0.25690 -0.24024 -0.08223 -0.07630 -0.06378 -0.02168 -0.00524 0.00639 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0.91069 1.36533 1.13730 1.40739 0.46995 0.34206 0.49544 1.13104 0.86119 1.03443 0.90895 1.14655 1.41368 1.34897 0.33509 0.48786 0.44957 1.13233 0.85939 0.94314 0.92818 1.20415 1.30765 0.93443 0.38670 0.49493 0.21904 1.13227 0.85960 0.93019 0.93356 1.24096 1.21776 0.99966 0.49195 0.43862 0.28734 1.17432 0.81401 0.71845 0.63938 0.80674 0.90528 0.90438 0.02785 0.10221 0.10130 1.17445 0.81387 0.73855 0.56271 0.90663 0.83862 0.77315 0.06098 0.08812 0.01829 1.17446 0.81384 0.73461 0.68092 0.90049 0.95196 0.68665 0.06557 0.20719 0.02669 1.17418 0.81430 0.71871 0.73349 0.94100 0.94229 0.84462 0.21094 0.23243 0.12750 1.17494 0.81368 0.82031 0.31274 0.71082 0.86527 0.68913 0.07628 0.09313 0.07885 1.17489 0.81371 0.81537 0.30275 0.77126 0.79297 0.71157 0.07809 0.09513 0.07959 1.17437 0.81391 0.75113 0.41577 0.88631 0.86993 0.84074 -0.15313 -0.14357 0.05865 1.17439 0.81401 0.75272 0.56721 0.90615 0.88056 0.82501 0.10010 0.22613 0.19044 1.17438 0.81399 0.75283 0.55324 0.91267 0.86450 0.83527 0.09203 0.14576 0.21762 1.17439 0.81408 0.75530 0.52549 0.91350 0.86446 0.83630 0.02554 0.07563 0.18985 1.17439 0.81406 0.75516 0.53394 0.90549 0.88337 0.82519 -0.02582 0.17325 0.14447 1.17455 0.81400 0.74967 0.67412 0.76578 0.89158 0.86070 -0.00113 0.11686 0.18013 0.50813 0.20841 0.51523 0.21841 0.50936 0.24895 0.50885 0.25406 0.51006 0.23173 0.44749 0.15537 0.47677 0.14221 0.51392 0.23757 0.51209 0.22138 0.51158 0.23151 0.51149 0.23212 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 Br F F F F F F O O C C C C C C C C C C C C H H H H H H H H H H H 0.031828 -0.158851 -0.156075 -0.125286 -0.154814 -0.151890 -0.117314 -0.409948 -0.531898 -0.193936 0.024629 -0.242380 -0.739476 0.364855 0.364661 0.485911 -0.436717 -0.362301 -0.174533 -0.183506 -0.226259 0.283457 0.266361 0.241687 0.237092 0.258209 0.397141 0.381013 0.248509 0.266525 0.256914 0.256393 0.00000 2.08879365e+00 -5.77010455e-01 2.12288138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3092 -1.4666 0.5396 5.5344 -153.7162 -128.2864 -127.6577 -2.0332 3.2934 0.1516 -17.1628 8.2670 8.8958 -2.0332 3.2934 0.1516 -187.9616 -31.7141 32.3373 -41.0420 -17.4302 -3.9438 -49.5490 -19.0966 12.8875 15.6644 -9561.2578 -1137.5529 -788.5581 -220.5383 20.4314 -230.4348 27.6973 53.5243 -9.3148 -1705.9032 -1693.6071 -299.2511 63.2294 26.7039 -87.3260 0 -1225.4570952 8.167E-9 5.503E-5 -12.76012,6.1463385,6.6137815,-1.5116619,2.4485903,0.1126819 C01 [X(C12H11Br1F6O2)] 2.0887937 -0.5770105 0.2122881 @ -0.000001883 -0.000002303 -0.000007593 0.000025784 -0.000114798 0.000112035 -0.000060633 0.000052080 0.000184695 0.000072170 -0.000030981 0.000015081 -0.000019952 0.000003291 -0.000084442 0.000009893 -0.000103276 -0.000032958 -0.000002272 -0.000005263 -0.000008838 0.000084180 -0.000031504 -0.000044629 -0.000055662 0.000107336 0.000047439 -0.000046919 0.000024939 0.000001777 -0.000022828 0.000033932 0.000080466 0.000064561 -0.000066292 -0.000118082 0.000046667 -0.000014844 -0.000020272 -0.000112962 0.000040921 -0.000281066 0.000079925 0.000097240 0.000064668 0.000044957 -0.000004027 0.000021795 -0.000035612 -0.000001275 0.000021974 0.000025859 0.000053887 0.000011841 0.000026870 0.000007804 0.000007742 -0.000018014 -0.000009268 -0.000005208 -0.000000214 -0.000017912 -0.000019360 -0.000028798 0.000015050 -0.000016824 -0.000002223 0.000020159 0.000005018 -0.000016153 -0.000008355 0.000005439 0.000002296 0.000017475 0.000007864 -0.000034670 0.000004690 0.000016277 -0.000007950 -0.000000693 0.000069381 -0.000000520 -0.000020643 -0.000004640 -0.000003804 -0.000002413 0.000001143 -0.000003564 -0.000032675 -0.000020421 -0.000011219 -0.000009041 0.000001944 0.000002692 -0.000003240 -0.000012244 370.0216191999998 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32BrFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000036964 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H11BrF6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.0216191999998 0 1 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32BrFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29814.inp" -scrdir="/scratch/" chk=000036964-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036964 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 79 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000324 0.000088 0.049341 0.022501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.447059e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.7250770190 233 543 233 80 80 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 32 32 32 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 0 370.0216191999998 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32BrFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.103518 0.000000 9.062276 2.258732 0.000000 10.678977 2.258982 2.261642 0.000000 9.863087 4.248459 2.879105 2.982326 0.000000 9.100850 4.898234 4.352648 4.222407 2.272093 0.000000 10.787184 4.242294 4.032414 2.775846 2.258998 2.252617 0.000000 9.045861 2.740975 3.711514 2.975548 3.632124 2.988130 2.635347 0.000000 6.945758 3.023023 4.300567 4.660222 5.276867 4.605606 5.062817 2.568949 0.000000 7.071543 3.183428 2.987233 3.872244 3.209429 2.793220 3.811934 2.496726 2.432688 0.000000 8.614923 2.456034 2.517040 2.480348 2.479624 2.453763 2.474417 1.443831 2.881154 1.582039 0.000000 6.302470 2.957495 3.444054 4.489856 4.605984 4.289523 5.047182 3.062816 1.493480 1.560507 2.604830 0.000000 6.856433 4.099283 2.988929 4.488935 3.045895 3.176667 4.477526 3.894172 3.819400 1.547860 2.656726 2.553378 0.000000 9.288160 1.417737 1.417937 1.400106 2.845479 3.800365 3.129558 2.436221 3.517112 2.644865 1.575214 3.132809 3.324854 0.000000 9.526049 3.786738 3.213480 2.821567 1.419151 1.414510 1.392720 2.375650 4.315852 2.589994 1.566737 3.984686 3.094882 2.559534 0.000000 4.781131 4.401216 4.640868 5.961472 5.681175 5.162680 6.334085 4.426289 2.463972 2.575733 3.972274 1.521346 3.000210 4.581482 5.162963 0.000000 4.242267 4.994600 4.972867 6.652302 6.413921 6.253635 7.377855 5.605739 3.633239 3.607174 4.969056 2.549529 3.558896 5.254607 6.148423 1.415042 0.000000 4.242779 5.478831 5.807880 6.897555 6.335941 5.315536 6.773948 4.857491 2.955257 3.232779 4.645828 2.551943 3.734228 5.580786 5.651753 1.418158 2.442150 0.000000 2.921726 6.402724 6.315200 8.045542 7.591215 7.282451 8.618958 6.866701 4.795012 4.809408 6.266321 3.854109 4.601311 6.646883 7.351931 2.460936 1.413335 2.831031 0.000000 2.923512 6.787042 6.994911 8.248754 7.524106 6.487330 8.102288 6.263066 4.295972 4.531186 6.009029 3.852490 4.738604 6.907256 6.937236 2.459210 2.827356 1.410859 2.461081 0.000000 1.960589 7.162640 7.193225 8.735867 8.067440 7.365796 8.919860 7.125903 5.042292 5.166037 6.687348 4.341885 5.087849 7.346226 7.676496 2.820543 2.430292 2.432297 1.409853 1.412078 0.000000 6.942759 4.045321 4.030112 4.598772 3.632284 2.437201 3.890487 2.579685 2.592566 1.107885 2.124625 2.155250 2.164485 3.522006 2.763439 2.806027 4.046137 2.941123 5.060912 4.220925 5.112014 0.000000 6.749500 2.379495 2.863504 4.160444 4.713586 4.901042 5.321706 3.479215 2.130638 2.197584 2.867446 1.107736 2.864227 2.792484 4.310964 2.157766 2.619706 3.447529 4.028428 4.611026 4.822165 3.078946 0.000000 5.867111 4.927919 3.974779 5.554143 4.058136 3.843186 5.430793 4.648565 4.089192 2.173550 3.579271 2.778830 1.102409 4.330726 4.046666 2.621899 3.047529 3.150595 3.834606 3.917561 4.193832 2.456206 3.238673 0.000000 7.159241 3.848690 2.365278 4.294203 3.223520 3.987652 4.882912 4.360576 4.208133 2.216498 3.019690 2.830272 1.101839 3.134943 3.572050 3.340319 3.536309 4.364744 4.648154 5.309776 5.410437 3.103455 2.701501 1.787099 0.000000 7.619370 4.705546 3.340622 4.574114 2.417062 2.611107 4.083975 4.154205 4.627109 2.203192 2.882831 3.522896 1.100414 3.660887 2.717255 4.016077 4.615801 4.555140 5.565115 5.514398 5.943227 2.533722 3.866982 1.775392 1.781135 0.000000 8.379886 2.681557 4.007627 3.619900 4.407337 3.677188 3.644293 1.016211 1.643961 2.462297 1.980822 2.504140 3.991515 2.825969 3.224111 3.799608 5.008909 4.203685 6.238103 5.603581 6.466880 2.526638 3.001158 4.580421 4.450039 4.480588 0.000000 6.835726 3.344148 4.856091 5.263077 6.165093 5.592105 5.948191 3.396005 0.987527 3.315530 3.764815 2.061067 4.583158 4.142746 5.251134 2.691188 3.631290 3.204773 4.709934 4.382314 5.001271 3.530862 2.397379 4.761803 4.843012 5.476361 2.419908 0.000000 5.090776 4.596697 4.440731 6.279890 6.288888 6.508979 7.383720 5.726926 3.939106 3.803077 4.965398 2.758792 3.637375 4.919736 6.181701 2.181116 1.096645 3.439330 2.169200 3.923974 3.421464 4.492664 2.370609 3.359130 3.282643 4.706551 5.198583 3.897912 0.000000 5.093407 5.485489 5.979712 6.732890 6.153112 4.807954 6.271737 4.338298 2.737291 3.149559 4.372938 2.757506 3.945952 5.520599 5.274907 2.180758 3.436237 1.095425 3.926319 2.170086 3.424615 2.541751 3.810715 3.534737 4.742112 4.610502 3.709079 3.146537 4.347464 0.000000 3.024663 7.040337 6.826761 8.701078 8.290667 8.181868 9.466028 7.782995 5.727419 5.687795 7.101398 4.731572 5.319277 7.318285 8.181353 3.452488 2.183230 3.924469 1.093447 3.450907 2.179869 6.040028 4.714082 4.568676 5.189263 6.265573 7.171760 5.575099 2.502534 5.019727 0.000000 3.024310 7.652809 7.914511 9.034001 8.184595 6.901001 8.624484 6.826359 4.980260 5.270952 6.699430 4.731356 5.530598 7.735483 7.516698 3.451793 3.921000 2.180762 3.449818 1.093667 2.180591 4.766734 5.580669 4.693446 6.213222 6.188219 6.179035 5.082555 5.017601 2.505267 4.351394 0.000000 C12H11BrF6O2 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 0 370.0216191999998 AuxInfo=1/0/N:13,17,18,19,20,10,16,21,12,11,14,15,1,2,3,4,5,6,7,9,8/E:(2,3)(4,5)(11,12)(14,15,16,17,18,19)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:32BrFFFFFFOOCCCCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s12;s16;s16;s17;s18;s1s19s20;s10;s12;s13;s13;s13;s8;s9;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6101857 0.0871819 0.0844458 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= 10878 NPrTT= 56070 LenC2= 9609 LenP2D= 31093. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 8.15D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 229 229 229 229 229 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1225.05746357942 -1225.01540234434 0.042061235077 -1225.42144127537 -0.406038931028 -1225.44957032296 -0.028129047593 -1225.45624084084 -0.006670517881 -1225.45710994124 -0.000869100398 -1225.45714916990 -0.000039228657 -1225.45715295061 -0.000003780717 -1225.45715352943 -0.000000578812 -1225.45715360348 -0.000000074055 -1225.45715361272 -0.000000009239 -1225.45715361355 -0.000000000833 -1225.45715361365 -0.000000000093 -1225.45715361361 0.000000000034 -1225.45715361 14 1.211205616890e+03 -6.621840219246e+03 2.315452371723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185683. IVT= 184657 IEndB= 184657 NGot= 939524096 MDV= 567744749 LenX= 567744749 LenY= 567690019 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523539 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378010864. 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 1.24D-14 1.01D-09 XBig12= 3.26D+02 1.10D+01. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.24D-14 1.01D-09 XBig12= 6.97D+01 1.39D+00. 96 vectors produced by pass 2 Test12= 1.24D-14 1.01D-09 XBig12= 5.60D-01 1.61D-01. 96 vectors produced by pass 3 Test12= 1.24D-14 1.01D-09 XBig12= 7.22D-04 3.65D-03. 81 vectors produced by pass 4 Test12= 1.24D-14 1.01D-09 XBig12= 1.16D-07 8.52D-05. 17 vectors produced by pass 5 Test12= 1.24D-14 1.01D-09 XBig12= 1.36D-11 4.53D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.01D-09 XBig12= 3.95D-15 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.050 9.203 115.590 -12.155 12.979 121.131 355.017 23.972 208.885 -30.804 46.752 232.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2801S Thu May 4 18:52:29 2017 -24.32312 -24.32286 -24.31996 -24.31821 -24.31759 -24.31411 -18.81792 -18.78215 -10.16988 -10.16794 -10.03919 -10.00369 -9.98787 -9.96092 -9.95143 -9.94639 -9.94595 -9.94588 -9.94369 -9.90913 -1.21154 -1.20474 -1.13294 -1.13150 -1.12699 -1.12655 -0.98848 -0.96385 -0.82726 -0.78786 -0.76982 -0.73219 -0.71601 -0.69789 -0.66272 -0.64481 -0.60909 -0.59350 -0.58361 -0.56043 -0.54979 -0.54282 -0.53429 -0.52816 -0.51861 -0.51142 -0.48844 -0.48275 -0.46100 -0.44200 -0.43893 -0.42885 -0.41597 -0.41241 -0.41152 -0.40596 -0.40046 -0.40015 -0.39279 -0.38723 -0.37714 -0.37440 -0.37089 -0.36663 -0.36586 -0.36351 -0.36075 -0.35669 -0.35492 -0.34755 -0.34362 -0.33680 -0.32633 -0.30399 -0.29727 -0.27570 -0.27169 -0.26474 -0.25690 -0.24025 -0.08224 -0.07630 -0.06379 -0.02166 -0.00524 0.00638 0.02361 0.03129 0.03205 0.03318 0.03820 0.04445 0.04764 0.05441 0.07488 0.07693 0.08498 0.09788 0.10231 0.12351 0.12537 0.13357 0.13600 0.13982 0.14854 0.14943 0.15792 0.16900 0.17362 0.17957 0.19586 0.20466 0.21011 0.22182 0.22982 0.24739 0.25206 0.26351 0.26835 0.27396 0.28060 0.29707 0.30726 0.31441 0.31810 0.32185 0.32905 0.33765 0.34328 0.34843 0.35443 0.36952 0.37310 0.38464 0.39149 0.39408 0.39641 0.40674 0.41147 0.42515 0.42879 0.44593 0.46339 0.46796 0.47973 0.49217 0.49862 0.50374 0.52394 0.55017 0.55945 0.58443 0.58977 0.61273 0.63702 0.65017 0.66975 0.68673 0.70855 0.72314 0.73522 0.75183 0.75664 0.77200 0.78724 0.80556 0.80725 0.82968 0.83128 0.86511 0.88158 0.89156 0.90245 0.90332 0.92749 0.93184 0.95733 0.96877 0.97308 0.98827 0.99618 1.01042 1.02052 1.03781 1.04697 1.07819 1.08376 1.10086 1.11574 1.13115 1.14072 1.14765 1.15446 1.16903 1.18796 1.19744 1.20822 1.25433 1.27044 1.30377 1.32892 1.38329 1.42103 1.45040 1.69438 1.77905 1.86191 1.86835 1.89700 1.93233 2.12460 2.19913 7.46992 22.22189 22.31366 22.36151 22.47291 22.51520 22.53572 22.58376 22.61813 22.64070 22.64581 22.67251 22.74595 41.46542 41.56213 52.91602 52.92460 52.94262 52.96073 53.01670 53.06180 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 Br F F F F F F O O C C C C C C C C C C C C H H H H H H H H H H H 0.031779 -0.158794 -0.156080 -0.125299 -0.154825 -0.151878 -0.117347 -0.409929 -0.531802 -0.193429 0.024955 -0.243140 -0.739569 0.364642 0.364555 0.485681 -0.436820 -0.362055 -0.174535 -0.183472 -0.226166 0.283392 0.266611 0.241664 0.237069 0.258238 0.397162 0.381023 0.248518 0.266530 0.256930 0.256391 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br F F F F F F O O C C C C C C C C C C C C 0.031779 -0.158794 -0.156080 -0.125299 -0.154825 -0.151878 -0.117347 -0.012767 -0.150779 0.089963 0.024955 0.023471 -0.002598 0.364642 0.364555 0.485681 -0.188302 -0.095525 0.082394 0.072919 -0.226166 0.00000 2.03927454e+00 -7.48888569e-01 1.45935113e-01 2.29050212e+02 9.20281563e+00 1.15590301e+02 -1.21545209e+01 1.29794763e+01 1.21131377e+02 -0.0004 0.0004 0.0004 0.1319 4.2132 6.9715 29.6018 33.0495 40.8918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5857 33.0276 40.7940 59.3509 77.8695 86.4455 117.9062 125.9684 154.3719 156.4603 180.6358 204.2627 211.5636 243.5284 260.1612 279.7674 284.9148 294.5697 302.6546 324.1970 328.7208 333.2583 348.7631 404.8749 413.8633 421.1439 441.7361 463.5157 474.7617 488.1893 503.1011 536.1543 577.5014 595.4498 618.4616 625.2704 655.0600 682.9134 728.2106 756.3396 805.2840 835.2252 839.7588 877.1821 888.1204 931.8468 953.0257 966.1550 975.7897 981.0037 997.8402 1006.0462 1031.9321 1050.7033 1059.9695 1061.2237 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