Gaussian 09 GINC-KIMIK2133 CBGUSER 000036936 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.97889999999995 0 1 AuxInfo=1/0/N:5,7,4,6,3,8,2,1/CRV:2.3,4.3/rA:19BrCCCCC3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1040.inp" -scrdir="/scratch/" chk=000036936.chk nprocshared=8 mem=31GB #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 000036936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 3 6 8 9 4 10 11 5 12 13 7 14 15 7 16 17 18 19 1.9384 1.5403 1.5071 1.5301 1.0986 1.5275 1.0963 1.0984 1.5301 1.097 1.0961 1.4988 1.096 1.0966 1.3403 1.0865 1.0862 1.0937 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 8 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 7 7 14 2 2 7 5 5 6 1 1 1 2 2 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 6 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 7 14 15 14 15 15 7 16 16 6 17 17 2 18 19 18 19 19 112.1672 111.564 106.8685 109.8036 107.6419 108.6159 112.1849 110.5358 108.9716 109.9917 108.5584 106.4047 111.3851 109.5758 110.0154 109.5552 109.5591 106.6332 113.3266 108.9923 109.632 109.4325 108.2807 106.9817 123.528 118.7514 117.6433 123.3717 117.4522 119.1678 109.3868 106.3454 106.8002 111.729 112.9868 109.2626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 6 6 6 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 14 14 15 15 2 2 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 4 10 11 4 10 11 4 10 11 7 16 7 16 7 16 1 18 19 1 18 19 1 18 19 5 12 13 5 12 13 5 12 13 7 14 15 7 14 15 7 14 15 6 17 6 17 6 17 5 17 5 17 -42.2814 -165.4447 77.96 81.3869 -41.7764 -158.3717 -160.0246 76.812 -39.7832 13.3555 -163.368 -111.2925 71.9841 130.6375 -46.086 173.458 55.9801 -67.7185 -61.5461 -179.024 57.2774 55.9183 -61.5597 174.7418 57.3425 -64.0413 179.0305 -179.1885 59.4276 -57.5006 -63.1385 175.4776 58.5494 -41.7665 -163.8792 79.3312 79.6294 -42.4833 -159.2729 -163.7191 74.1683 -42.6214 13.1226 -167.9339 134.9896 -46.0669 -108.7332 70.2103 1.4348 -177.4915 178.1921 -0.7342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2415 NPrTT= 11662 LenC2= 2397 LenP2D= 8987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 2.15D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00401 0.00568 0.01266 0.01314 0.01774 0.03008 0.03113 0.04148 0.04426 0.04552 0.04907 0.05007 0.05406 0.05662 0.05803 0.05980 0.07653 0.08045 0.08331 0.09300 0.10016 0.12088 0.14817 0.15001 0.15859 0.16009 0.16174 0.16582 0.18600 0.19438 0.21556 0.23219 0.27559 0.28557 0.28886 0.29783 0.31547 0.32196 0.33840 0.33865 0.34039 0.34055 0.34092 0.34121 0.34171 0.34388 0.34895 0.35236 0.36082 0.55899 RFO step: Lambda=-7.67992817D-08. 1 2 0.00108800 0.00000078 0.00000126 0.00000109 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.86005 2.95050 2.87653 2.91424 2.09633 2.92373 2.09330 2.09325 2.92263 2.09374 2.09068 2.86870 2.09419 2.09971 2.56890 2.07379 2.07719 2.08166 2.07945 1.93785 1.91452 1.88500 1.96794 1.89105 1.86404 1.95941 1.92341 1.88368 1.93048 1.89971 1.86388 1.93198 1.91645 1.92047 1.90778 1.92293 1.86297 1.95247 1.92328 1.92042 1.91318 1.90733 1.84400 2.16074 2.03097 2.09146 2.16260 2.04297 2.07761 1.95875 1.80926 1.82034 1.95565 1.97041 1.93861 -0.74653 -2.90682 1.34706 1.44024 -0.72005 -2.74935 -2.81751 1.30539 -0.72391 0.21515 -2.92189 -1.94134 1.20480 2.28248 -0.85457 3.00123 0.97390 -1.23068 -1.11259 -3.13992 0.93869 0.96258 -1.06476 3.01385 1.05309 -1.05487 -3.10048 -3.07375 1.10148 -0.94414 -1.03116 -3.13912 1.09845 -0.77739 -2.91045 1.34620 1.33571 -0.79735 -2.82388 -2.90557 1.24456 -0.78197 0.25907 -2.88358 2.39789 -0.74476 -1.87204 1.26849 0.02942 -3.11109 -3.11686 0.02581 -0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00002 0.00006 0.00002 0.00000 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00026 0.00004 0.00015 0.00011 0.00004 0.00009 0.00003 0.00000 0.00007 0.00007 0.00001 0.00011 -0.00003 0.00001 0.00018 0.00004 0.00000 0.00010 0.00006 0.00001 0.00019 -0.00014 -0.00015 -0.00004 0.00013 0.00014 -0.00020 0.00007 0.00002 0.00005 -0.00010 -0.00007 -0.00007 0.00016 0.00015 -0.00012 -0.00004 -0.00007 0.00006 -0.00019 0.00023 -0.00013 0.00010 0.00009 0.00013 -0.00022 -0.00011 0.00008 0.00003 0.00025 0.00002 0.00017 0.00007 -0.00010 -0.00041 0.00059 0.00061 0.00079 0.00054 0.00056 0.00074 0.00071 0.00074 0.00092 -0.00062 -0.00055 -0.00076 -0.00070 -0.00080 -0.00074 -0.00027 -0.00051 0.00005 -0.00022 -0.00046 0.00010 -0.00028 -0.00052 0.00004 -0.00001 -0.00011 -0.00010 -0.00015 -0.00025 -0.00025 -0.00023 -0.00032 -0.00032 -0.00052 -0.00082 -0.00086 -0.00056 -0.00085 -0.00090 -0.00060 -0.00089 -0.00093 0.00060 0.00079 0.00079 0.00098 0.00097 0.00116 0.00000 -0.00019 -0.00006 -0.00026 -0.00038 0.00004 -0.00014 -0.00012 -0.00003 -0.00013 0.00004 0.00000 -0.00004 -0.00003 0.00002 0.00002 -0.00005 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00017 0.00002 0.00015 -0.00028 -0.00005 0.00000 0.00001 0.00004 0.00011 -0.00004 -0.00008 -0.00004 -0.00008 0.00004 -0.00006 -0.00007 0.00005 0.00013 -0.00013 0.00009 -0.00023 0.00008 0.00011 0.00008 0.00002 -0.00002 0.00000 -0.00008 0.00016 -0.00008 0.00005 0.00016 0.00011 -0.00001 -0.00021 -0.00007 0.00064 0.00066 0.00062 0.00042 0.00043 0.00040 0.00051 0.00052 0.00049 -0.00051 -0.00097 -0.00046 -0.00092 -0.00025 -0.00072 0.00055 0.00032 0.00058 0.00058 0.00036 0.00062 0.00036 0.00013 0.00040 0.00000 0.00012 -0.00003 0.00003 0.00015 0.00001 -0.00008 0.00003 -0.00011 -0.00086 -0.00095 -0.00096 -0.00091 -0.00100 -0.00101 -0.00077 -0.00085 -0.00087 0.00106 0.00114 0.00115 0.00123 0.00135 0.00144 -0.00038 -0.00046 0.00010 0.00002 -0.00012 0.00008 0.00002 -0.00001 0.00001 -0.00005 0.00007 0.00000 0.00003 0.00004 0.00003 0.00013 -0.00007 0.00005 0.00013 0.00005 -0.00002 0.00009 0.00008 0.00019 0.00020 0.00001 -0.00043 -0.00009 0.00013 0.00015 -0.00015 0.00018 -0.00003 -0.00002 -0.00014 -0.00015 -0.00004 0.00010 0.00008 -0.00007 0.00008 -0.00019 0.00015 -0.00042 0.00031 -0.00001 0.00018 0.00011 0.00012 -0.00022 -0.00018 0.00024 -0.00006 0.00031 0.00018 0.00028 0.00007 -0.00030 -0.00047 0.00122 0.00126 0.00141 0.00096 0.00100 0.00114 0.00122 0.00126 0.00141 -0.00113 -0.00153 -0.00122 -0.00162 -0.00106 -0.00146 0.00028 -0.00020 0.00064 0.00036 -0.00011 0.00072 0.00008 -0.00039 0.00045 -0.00001 0.00001 -0.00013 -0.00012 -0.00010 -0.00024 -0.00031 -0.00030 -0.00044 -0.00139 -0.00176 -0.00183 -0.00147 -0.00185 -0.00191 -0.00137 -0.00174 -0.00181 0.00165 0.00193 0.00194 0.00221 0.00232 0.00259 -0.00037 -0.00065 0.00004 -0.00024 3.85994 2.95058 2.87655 2.91424 2.09634 2.92369 2.09336 2.09325 2.92266 2.09378 2.09071 2.86883 2.09412 2.09976 2.56903 2.07384 2.07717 2.08175 2.07953 1.93804 1.91472 1.88501 1.96752 1.89096 1.86417 1.95955 1.92326 1.88387 1.93045 1.89969 1.86374 1.93183 1.91642 1.92057 1.90786 1.92285 1.86305 1.95227 1.92343 1.92001 1.91350 1.90732 1.84418 2.16085 2.03109 2.09124 2.16242 2.04321 2.07755 1.95906 1.80944 1.82062 1.95571 1.97010 1.93814 -0.74531 -2.90556 1.34847 1.44120 -0.71905 -2.74821 -2.81629 1.30665 -0.72251 0.21403 -2.92342 -1.94256 1.20318 2.28142 -0.85603 3.00150 0.97370 -1.23005 -1.11222 -3.14003 0.93941 0.96266 -1.06515 3.01429 1.05308 -1.05486 -3.10061 -3.07387 1.10138 -0.94438 -1.03148 -3.13941 1.09802 -0.77878 -2.91221 1.34438 1.33423 -0.79920 -2.82579 -2.90693 1.24282 -0.78378 0.26072 -2.88165 2.39983 -0.74255 -1.86972 1.27109 0.02905 -3.11174 -3.11682 0.02557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000015 0.004174 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.310467e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 3 6 8 9 4 10 11 5 12 13 7 14 15 7 16 17 18 19 2.0427 1.5613 1.5222 1.5422 1.1093 1.5472 1.1077 1.1077 1.5466 1.108 1.1063 1.518 1.1082 1.1111 1.3594 1.0974 1.0992 1.1016 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 6 6 8 2 2 2 4 4 10 3 3 3 5 5 12 4 4 4 7 7 14 2 2 7 5 5 6 1 1 1 2 2 18 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 6 8 9 8 9 9 4 10 11 10 11 11 5 12 13 12 13 13 7 14 15 14 15 15 7 16 16 6 17 17 2 18 19 18 19 19 111.0309 109.6937 108.0025 112.7549 108.3493 106.8018 112.2657 110.2035 107.9271 110.6083 108.8453 106.7923 110.6941 109.8047 110.0349 109.3076 110.1756 106.7402 111.8681 110.1958 110.0321 109.6172 109.2822 105.6533 123.8013 116.3663 119.8319 123.908 117.0537 119.0383 112.2282 103.663 104.2979 112.0503 112.8959 111.0741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 6 6 6 9 9 9 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 14 14 15 15 2 2 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 10 11 4 10 11 4 10 11 7 16 7 16 7 16 1 18 19 1 18 19 1 18 19 5 12 13 5 12 13 5 12 13 7 14 15 7 14 15 7 14 15 6 17 6 17 6 17 5 17 5 -42.7731 -166.5487 77.1811 82.5197 -41.2559 -157.5261 -161.4313 74.7932 -41.4771 12.3274 -167.4122 -111.2305 69.0299 130.7763 -48.9632 171.9578 55.8002 -70.513 -63.7465 -179.9041 53.7828 55.1515 -61.0061 172.6808 60.3375 -60.4394 -177.6445 -176.113 63.11 -54.0951 -59.0813 -179.8582 62.9367 -44.5413 -166.7565 77.1318 76.5303 -45.6848 -161.7966 -166.4767 71.3081 -44.8037 14.8434 -165.2171 137.389 -42.6715 -107.2602 72.6792 1.6859 -178.2524 -178.5831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.97889999999995 AuxInfo=1/0/N:5,7,4,6,3,8,2,1/CRV:2.3,4.3/rA:19BrCCCCC3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.840373 0.000000 4.255053 1.540273 0.000000 5.009468 2.546035 1.527453 0.000000 5.328505 2.997294 2.525597 1.530078 0.000000 3.176157 1.507054 2.528901 2.870575 2.500534 0.000000 4.386146 2.509754 2.860460 2.530547 1.498795 1.340274 0.000000 1.938383 1.530134 2.538939 3.256061 3.946020 2.484965 3.484022 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0.02868 0.17826 -0.54269 0.62855 0.33350 -0.43383 -0.56811 0.69010 -0.12110 0.00515 0.03358 0.10717 0.01361 0.01969 -0.01134 0.00087 -0.00129 0.00279 0.00584 0.00395 0.00011 -0.00061 -0.00023 -0.00015 -0.00012 0.00002 -0.01190 -0.01124 -0.00093 -0.00170 0.01427 0.02960 0.01832 0.02104 0.00935 0.02483 0.00722 0.04555 0.08362 -0.01706 0.01815 -0.02484 -0.09139 -0.01029 0.07593 -0.03744 -0.09307 0.11804 0.04862 -0.05080 -0.04290 0.25002 -0.10239 0.20943 -0.21853 0.10896 -0.45056 0.59546 -1.01276 -0.82506 0.33815 0.69914 0.10190 0.30941 0.28693 -0.89716 0.89599 -0.31290 -0.38454 -0.91246 0.30810 -1.24237 0.03390 -0.08885 -0.50914 -0.50816 0.10036 0.12556 0.40875 0.93152 0.66169 -0.81251 -0.20554 0.85855 -0.78664 0.19038 -0.42726 -0.24022 0.18547 0.65122 0.11340 0.20943 0.17026 0.12291 0.68544 -0.09722 -0.20086 0.57815 1.15577 -0.08648 -0.97980 -0.06800 -1.27054 0.16908 -0.51751 0.94833 -1.94759 -0.38589 0.75869 0.89611 -1.02997 0.78310 0.62985 0.19541 -0.29424 -0.02775 -0.13806 0.06698 -0.07768 -0.02485 0.02376 0.02212 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21072 0.76789 1.09708 1.22000 1.35611 0.31012 0.41233 0.54605 0.02249 0.02611 0.02878 1.17428 0.81410 0.72668 0.57370 0.87190 0.87737 0.89521 0.06306 0.01216 0.09975 1.17426 0.81422 0.72354 0.63191 0.87311 0.89816 0.90423 0.10047 0.17918 0.16309 1.17425 0.81427 0.72383 0.60867 0.89977 0.88002 0.89830 0.17015 0.10953 0.15953 1.17422 0.81424 0.72736 0.61775 0.90301 0.87064 0.92321 0.15574 0.04649 0.20115 1.17440 0.81410 0.75055 0.49702 0.92684 0.90012 0.78090 0.06108 0.04405 0.22587 1.17443 0.81415 0.75299 0.50409 0.90475 0.92427 0.77039 0.03685 0.10109 0.22966 1.17441 0.81408 0.72825 0.81326 0.79400 0.88110 0.94582 0.13745 0.22923 0.23704 0.51709 0.22952 0.51888 0.27226 0.51733 0.26096 0.51963 0.26893 0.51929 0.26583 0.51709 0.26567 0.51560 0.26722 0.51928 0.24001 0.52155 0.26625 0.51601 0.19631 0.51413 0.18877 2.3909 1.2756 -0.0503 2.7104 -64.7620 -56.3053 -58.9423 -1.5504 1.3747 0.3689 -4.7588 3.6979 1.0609 -1.5504 1.3747 0.3689 112.7847 3.0599 -8.5315 25.6706 0.6618 -6.8615 29.2006 4.5779 -3.4201 -3.1679 -1556.3100 -377.1156 -168.5047 -16.4522 33.6017 -40.3093 3.9075 23.8380 0.6762 -301.4148 -283.8912 -100.9528 1.5681 9.7609 -12.5286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:5,7,4,6,3,8,2,1/CRV:2.3,4.3/rA:19BrCCCCC3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.988977 0.000000 4.394567 1.561339 0.000000 5.166401 2.581109 1.547173 0.000000 5.574678 3.053312 2.544963 1.546587 0.000000 3.410096 1.522193 2.541787 2.887722 2.540650 0.000000 4.642098 2.543106 2.870873 2.538774 1.518049 1.359404 0.000000 2.042652 1.542150 2.537486 3.275851 4.030418 2.551713 3.567523 0.000000 3.058495 1.109333 2.176926 3.497033 3.909863 2.147295 3.292877 2.144266 0.000000 4.571250 2.204414 1.107724 2.197103 3.511386 3.489025 3.935176 2.643610 2.616795 0.000000 5.112825 2.174738 1.107701 2.174377 2.764682 2.908683 3.115231 3.451517 2.366089 1.778494 0.000000 4.853948 2.830066 2.186987 1.107959 2.180056 3.152805 2.921317 2.985943 3.878334 2.555677 3.093753 0.000000 6.165783 3.536740 2.188735 1.106340 2.190022 3.945101 3.482242 4.197494 4.333170 2.501129 2.530705 1.776988 0.000000 6.196088 3.970540 3.498184 2.191674 1.108199 3.333236 2.159212 4.708108 4.911085 4.355228 3.821890 2.434119 2.609098 0.000000 6.385994 3.648074 2.938013 2.191758 1.111117 3.172089 2.157091 4.848750 4.291971 3.896635 2.727010 3.084997 2.441357 1.768377 0.000000 3.097385 2.237206 3.534375 3.976136 3.530734 1.097402 2.129906 2.963078 2.505969 4.398940 3.837904 4.145794 5.041253 4.217004 4.107935 0.000000 5.240404 3.529863 3.962643 3.530521 2.242898 2.122929 1.099199 4.473261 4.174744 5.033485 4.113755 3.843312 4.393629 2.501532 2.671086 2.439002 0.000000 2.539465 2.206172 2.770517 3.698429 4.740179 3.514761 4.497560 1.101567 2.510168 2.418719 3.651184 3.421868 4.422268 5.449664 5.475374 3.962598 5.470196 0.000000 2.548238 2.215751 2.902837 3.099783 3.831363 2.804495 3.505205 1.100398 3.088572 3.056982 3.944481 2.470807 4.020609 4.271033 4.805952 3.289025 4.344122 1.815504 0.000000 3.4817156 0.6055968 0.5528413 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2415 NPrTT= 11662 LenC2= 2397 LenP2D= 8947. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 2.38D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -286.126295270192 -286.170669598102 -0.044374327911 -286.307929708073 -0.137260109971 -286.307631902134 0.000297805939 -286.310021207221 -0.002389305087 -286.310434403676 -0.000413196455 -286.310454504766 -0.000020101090 -286.310455036319 -0.000000531553 -286.310455067796 -0.000000031477 -286.310455068916 -0.000000001120 -286.310455068988 -0.000000000073 -286.310455068995 -0.000000000007 -286.310455069 12 2.763129210118e+02 -1.369006493346e+03 4.512328089342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15347197. IVT= 51857 IEndB= 51857 NGot= 4160749568 MDV= 4146351666 LenX= 4146351666 LenY= 4146340616 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.40668888e-01 5.01862472e-01 -1.97707024e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.029604034 -0.015129757 0.000949870 0.001371218 -0.001060638 -0.000149585 0.002147143 0.000543195 -0.000175501 0.000856909 0.001500785 0.002283854 0.002436214 0.000094918 0.002784923 -0.003165842 -0.002832585 -0.008718405 0.009153612 -0.000733085 0.003832878 0.013430614 0.015514694 -0.000622439 -0.006803512 0.001002751 -0.004146274 -0.003537997 0.006812879 0.000218198 0.001554733 -0.001262614 -0.005892900 -0.002804241 0.000471791 0.006601595 0.004868607 0.004732659 0.000531855 0.006025215 -0.003026654 0.005172847 0.008116474 -0.000697811 -0.004792622 -0.007904724 -0.001742621 -0.001261882 0.002709264 -0.008186483 0.001109574 -0.002007365 0.005698065 -0.001003549 0.003157714 -0.001699489 0.003277562 0.029604034 0.006456664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -286.317589454848 -286.317603220992 -0.000013766144 -286.317603050450 0.000000170542 -286.317603294839 -0.000000244389 -286.317603302097 -0.000000007258 -286.317603304114 -0.000000002017 -286.317603304188 -0.000000000074 -286.317603304189 -0.000000000001 -286.317603304 8 2.758494861137e+02 -1.356942160003e+03 4.454555434471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15345924. IVT= 51857 IEndB= 51857 NGot= 4160749568 MDV= 4146351666 LenX= 4146351666 LenY= 4146340616 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= 5356 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 O O O O O O 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 -9.950265 -9.920425 -9.904196 -9.901096 -9.900769 -9.899957 -9.896914 -0.772370 -0.735829 -0.685239 -0.672416 -0.607753 -0.548491 -0.542747 -0.453916 -0.449715 -0.416804 -0.398998 -0.380177 -0.367288 -0.355136 -0.349173 -0.331010 -0.321803 -0.292034 -0.281479 -0.270449 -0.237470 -0.234538 -0.214972 -0.051765 -0.018610 0.039769 0.044864 0.056325 0.097792 0.106209 0.107131 0.127886 0.130139 0.131826 0.145163 0.155177 0.156900 0.170225 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0.49356 -0.25044 -0.59265 -0.46834 0.43161 0.55244 -0.55873 -0.10486 0.76397 0.05601 0.02488 -0.01144 -0.00022 0.00588 -0.00640 0.00054 0.00861 -0.00030 -0.00074 0.00051 0.00206 0.00148 0.00017 0.00183 -0.00980 0.00291 -0.00135 -0.00018 -0.00819 0.00303 0.02011 -0.04469 -0.06513 -0.03274 -0.06549 0.02919 0.04777 -0.10076 -0.07144 0.06573 0.04449 -0.04265 -0.07488 -0.12251 -0.02247 -0.02472 0.00315 -0.00269 -0.00365 -0.06362 -0.04970 0.03457 -0.10960 -0.24495 -0.30270 -0.29730 -0.00376 -0.08726 -0.68027 -0.90488 -0.11103 -0.62057 0.38990 -0.60818 0.46031 -0.06101 0.71202 0.19592 -0.06143 0.29580 0.73761 -1.20120 -0.61971 -0.97172 -0.92821 0.24485 -0.32797 -0.41036 0.48218 -0.89074 -0.02367 0.44543 0.20378 0.70277 0.60957 -0.13697 0.51960 -0.20761 -0.10753 -0.46525 3.08722 -0.56095 -2.33318 0.57503 -1.50473 -0.73161 -0.26464 -0.86945 0.44945 -0.40713 0.82220 -0.11748 0.08621 -1.20536 0.24483 1.57975 1.46492 -1.65790 -1.65647 1.63748 0.93677 -2.57479 -0.16116 -0.11227 0.08308 0.00403 -0.04354 0.02709 0.03121 -0.04401 -0.00041 -0.00020 -0.00006 -0.00007 -0.00011 0.00002 -0.00021 0.04265 0.04332 -0.02738 -0.00560 0.10622 0.04292 0.07962 0.01785 -0.04827 0.14311 0.13575 -0.01703 -0.02589 -0.09835 0.04081 0.10704 -0.05324 0.02250 -0.01857 -0.03650 -0.02120 -0.08812 0.03512 -0.01353 -0.03680 0.00076 0.01624 0.01461 0.00489 0.01500 0.01040 0.01629 -0.01530 -0.03961 -0.04531 0.05718 0.07215 0.04212 -0.08127 -0.02606 0.05191 0.00141 0.07132 -0.03399 -0.03208 0.01703 -0.02555 0.00558 0.01035 -0.06854 0.01647 -0.12777 0.02618 -0.10511 -0.02071 -0.02282 0.03350 0.01589 -0.04944 -0.02764 0.03155 0.02092 0.04125 -0.05071 0.00371 -0.02199 -0.07969 0.04437 0.05581 -0.15617 -0.12799 -0.11749 -0.09607 0.15794 -0.44947 0.07287 -0.16512 0.18019 -0.18207 -0.45746 -1.10242 0.37915 0.23795 0.22973 0.22259 0.31266 0.27537 0.08365 0.07963 0.01742 0.01698 -0.00799 0.00318 0.00004 0.00283 0.00078 0.00374 -0.00047 -0.00044 0.00045 0.00080 0.00025 0.00122 -0.00957 -0.00908 -0.00829 -0.00091 0.01779 0.00734 0.02238 0.01691 -0.02291 0.04805 0.07978 -0.00993 0.00554 -0.06440 0.03687 0.08243 -0.06772 0.01456 -0.02808 -0.04063 -0.01825 -0.14891 0.06438 -0.01758 -0.16613 0.06871 0.32853 0.19083 -0.02182 -0.19626 -0.29940 0.03290 -0.57634 -0.52762 -0.66988 0.93307 0.56749 0.66701 -0.93282 -0.67768 0.26115 0.16028 1.49435 -0.28627 -0.40355 0.56357 0.35620 -0.10346 0.20705 0.12065 0.31412 -0.95353 -0.47482 -0.73308 -0.06524 -0.06394 0.48742 -0.36030 -0.39155 -0.73993 0.41927 0.09636 0.19520 -0.13770 -0.32075 0.03806 -0.51852 -0.92157 -0.40771 -0.75017 -0.46931 0.71880 0.85393 -0.60824 0.62268 -0.01567 0.73449 -0.30115 0.47117 1.03965 2.43267 -0.44823 -0.58697 -0.70902 0.39776 -0.63771 -0.26396 -0.10946 0.03007 -0.08675 -0.10143 0.06973 -0.08301 -0.02878 0.05348 0.00756 -0.00041 -0.00022 -0.00006 0.00000 -0.00001 0.00010 -0.00025 0.04358 0.04094 -0.02468 0.00009 0.10266 0.06935 0.06418 0.08978 0.06871 -0.09109 -0.06630 0.10245 0.12222 -0.01579 0.03145 -0.09410 -0.07457 -0.04419 0.06076 -0.00999 -0.04920 0.06990 0.01408 -0.01426 -0.00683 0.02892 0.00070 0.01941 0.00688 0.04248 -0.02551 -0.07027 -0.03317 -0.03661 0.00825 -0.00866 0.00932 0.01129 0.06514 -0.10189 -0.05410 0.02399 -0.05520 -0.07753 0.06179 -0.05660 -0.07346 0.00754 -0.03864 -0.03752 0.04031 -0.03211 0.01646 0.01009 0.02306 -0.07217 0.02568 -0.03076 0.04262 -0.01193 -0.04094 -0.00174 0.07077 0.01210 -0.03703 0.00944 -0.01741 0.10822 -0.01242 -0.05011 -0.14937 0.05253 -0.22839 0.02929 -0.52695 0.25724 -0.30719 0.04501 0.30564 -0.49764 0.56675 0.27851 -0.35971 -0.60266 0.74570 -0.10460 0.01994 0.05493 0.10137 0.01419 0.01971 -0.01057 0.00057 -0.00072 0.00393 0.00595 0.00370 0.00006 -0.00065 -0.00018 -0.00016 -0.00021 0.00017 -0.00565 -0.00937 -0.00170 -0.00061 0.01481 0.03012 0.02014 0.02165 0.01928 -0.03306 -0.01596 0.05174 0.07677 -0.02251 0.01391 -0.07609 -0.07109 -0.01897 0.08079 -0.02586 -0.05330 0.12930 0.04467 -0.03653 -0.04900 0.24479 -0.07236 0.24502 -0.15237 0.04615 -0.44784 -0.86990 -0.50589 -0.99522 0.28091 -0.17642 0.56109 -0.14243 0.27259 -0.67481 -0.84087 -0.28985 -0.76484 -1.05050 0.13258 -0.80874 -0.90839 0.00448 -0.45569 -0.41192 0.19988 -0.06420 0.24066 0.81911 0.71088 -0.44469 -0.10230 0.20115 0.21988 1.14292 -0.95658 -0.09231 0.16989 0.62473 0.07994 0.39946 0.02225 0.16273 -0.36026 0.47195 -0.42033 0.50692 1.12404 -0.25816 0.96451 -0.09057 1.19634 0.14678 -0.66770 0.84806 -1.75651 -0.26941 0.63273 1.04049 -1.23300 0.79727 0.56226 0.07315 -0.22517 -0.03121 -0.13243 0.06473 -0.07028 -0.01852 0.02454 0.01463 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21304 0.76706 1.05624 1.24287 1.35423 0.30679 0.45997 0.56575 0.02341 0.02825 0.03048 1.17433 0.81411 0.72645 0.58859 0.86117 0.87075 0.89113 0.04569 0.01740 0.10656 1.17431 0.81424 0.72256 0.64780 0.86281 0.89042 0.89725 0.09925 0.17684 0.15885 1.17429 0.81429 0.72280 0.62476 0.89116 0.87468 0.88931 0.16464 0.11519 0.15415 1.17427 0.81426 0.72531 0.63975 0.89300 0.86262 0.91528 0.15450 0.05228 0.20212 1.17444 0.81415 0.75102 0.51503 0.92068 0.89097 0.77401 0.04643 0.05828 0.23073 1.17447 0.81418 0.75291 0.51887 0.89690 0.91646 0.76203 0.02710 0.09343 0.23707 1.17453 0.81408 0.73298 0.81370 0.75133 0.86956 0.94181 0.14471 0.22943 0.22961 0.51244 0.24592 0.51426 0.28197 0.51297 0.26718 0.51453 0.27784 0.51475 0.27522 0.51213 0.27236 0.50957 0.27630 0.51448 0.25332 0.51556 0.27920 0.51202 0.20789 0.51119 0.20069 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br C C C C C C C H H H H H H H H H H H -0.048093 -0.096193 -0.444337 -0.425280 -0.433405 -0.175742 -0.193424 -0.701751 0.241641 0.203774 0.219847 0.207632 0.210034 0.215514 0.214136 0.232199 0.205235 0.280089 0.288124 0.00000 1.08345507e+00 5.11437013e-01 -3.41585326e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7539 1.2999 -0.0868 3.0465 -66.0128 -56.4388 -59.3440 -1.5438 1.6706 0.1729 -5.4143 4.1597 1.2545 -1.5438 1.6706 0.1729 126.1449 0.5714 -10.1101 28.6708 -1.2962 -7.5302 31.9897 3.6138 -3.6613 -2.8441 -1701.8579 -376.4977 -173.0347 0.1812 43.5242 -28.3541 0.9558 31.8536 -1.7902 -325.6618 -308.9390 -102.3194 -0.7989 12.8195 -7.5299 0 -286.3176033 7.018E-9 3.654E-5 -4.0253805,3.0926541,0.9327264,-1.1477951,1.2420525,0.1285784 C01 [X(C7H11Br1)] 1.0834551 0.511437 -0.0341585 @ 0.000043231 0.000013865 0.000027174 0.000039045 0.000047889 0.000004995 0.000016110 -0.000050916 0.000002636 -0.000008618 0.000031911 -0.000023021 0.000029218 -0.000021901 0.000047784 -0.000071029 0.000049028 -0.000020880 0.000048737 -0.000042166 -0.000000779 -0.000132389 -0.000133078 -0.000040446 -0.000003997 -0.000023838 0.000000470 -0.000015763 0.000017692 -0.000004768 0.000000056 0.000016511 -0.000005971 -0.000008404 0.000009596 -0.000004443 0.000013029 0.000009973 -0.000014336 0.000017835 0.000019998 -0.000022263 -0.000007229 0.000032920 -0.000037707 -0.000001599 -0.000028868 0.000020285 -0.000012660 -0.000001963 0.000025276 0.000010734 0.000027788 0.000023960 0.000043692 0.000025559 0.000022034 163.97889999999995 AuxInfo=1/0/N:5,7,4,6,3,8,2,1/CRV:2.3,4.3/rA:19BrCCCCC3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000036936 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H11Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 163.97889999999995 0 1 AuxInfo=1/0/N:5,7,4,6,3,8,2,1/CRV:2.3,4.3/rA:19BrCCCCC3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4930.inp" -scrdir="/scratch/" chk=000036936-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 000036936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 (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| 0.000386 0.000093 0.011740 0.004768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 349.3195088748 103 231 103 30 30 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:5,7,4,6,3,8,2,1/CRV:2.3,4.3/rA:19BrCCCCC3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.988977 0.000000 4.394568 1.561340 0.000000 5.166401 2.581110 1.547173 0.000000 5.574678 3.053312 2.544963 1.546588 0.000000 3.410096 1.522193 2.541787 2.887722 2.540650 0.000000 4.642098 2.543106 2.870874 2.538775 1.518049 1.359405 0.000000 2.042652 1.542151 2.537486 3.275851 4.030418 2.551713 3.567523 0.000000 3.058495 1.109332 2.176927 3.497033 3.909863 2.147295 3.292877 2.144266 0.000000 4.571251 2.204415 1.107724 2.197104 3.511386 3.489025 3.935177 2.643610 2.616795 0.000000 5.112824 2.174738 1.107701 2.174377 2.764682 2.908683 3.115232 3.451517 2.366089 1.778494 0.000000 4.853948 2.830067 2.186987 1.107959 2.180057 3.152805 2.921317 2.985943 3.878334 2.555677 3.093753 0.000000 6.165783 3.536740 2.188735 1.106339 2.190022 3.945102 3.482242 4.197494 4.333169 2.501129 2.530705 1.776988 0.000000 6.196088 3.970540 3.498184 2.191674 1.108199 3.333236 2.159211 4.708108 4.911084 4.355229 3.821889 2.434120 2.609098 0.000000 6.385994 3.648074 2.938013 2.191758 1.111117 3.172089 2.157091 4.848750 4.291971 3.896635 2.727010 3.084997 2.441357 1.768377 0.000000 3.097385 2.237206 3.534375 3.976137 3.530734 1.097402 2.129907 2.963078 2.505969 4.398940 3.837904 4.145793 5.041253 4.217003 4.107935 0.000000 5.240404 3.529863 3.962643 3.530521 2.242898 2.122928 1.099199 4.473261 4.174744 5.033485 4.113754 3.843312 4.393629 2.501531 2.671086 2.439002 0.000000 2.539465 2.206172 2.770517 3.698428 4.740179 3.514761 4.497561 1.101567 2.510168 2.418719 3.651183 3.421868 4.422268 5.449663 5.475374 3.962598 5.470195 0.000000 2.548238 2.215752 2.902838 3.099784 3.831363 2.804496 3.505205 1.100398 3.088572 3.056983 3.944481 2.470807 4.020609 4.271033 4.805953 3.289025 4.344122 1.815504 0.000000 C7H11Br C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.97889999999995 AuxInfo=1/0/N:5,7,4,6,3,8,2,1/CRV:2.3,4.3/rA:19BrCCCCC3C3CHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5s6;s1s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 3.4817147 0.6055967 0.5528413 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= 2415 NPrTT= 11662 LenC2= 2397 LenP2D= 8947. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 2.38D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -286.151391728628 -286.187612128134 -0.036220399506 -286.314469142606 -0.126857014473 -286.314190062211 0.000279080395 -286.317068793930 -0.002878731719 -286.317548482778 -0.000479688848 -286.317575818095 -0.000027335317 -286.317576881427 -0.000001063333 -286.317576915586 -0.000000034158 -286.317576917058 -0.000000001473 -286.317576917227 -0.000000000169 -286.317576917237 -0.000000000010 -286.317576917 12 2.758495743415e+02 -1.356942112723e+03 4.454554525897e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15345890. IVT= 51823 IEndB= 51823 NGot= 402653184 MDV= 388255316 LenX= 388255316 LenY= 388244266 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652887 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15343336. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 3.65D-15 1.67D-09 XBig12= 1.58D+02 7.41D+00. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.65D-15 1.67D-09 XBig12= 3.63D+01 1.92D+00. 57 vectors produced by pass 2 Test12= 3.65D-15 1.67D-09 XBig12= 9.91D-02 5.73D-02. 57 vectors produced by pass 3 Test12= 3.65D-15 1.67D-09 XBig12= 1.35D-05 4.66D-04. 24 vectors produced by pass 4 Test12= 3.65D-15 1.67D-09 XBig12= 6.61D-10 3.50D-06. 3 vectors produced by pass 5 Test12= 3.65D-15 1.67D-09 XBig12= 1.55D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 257 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.973 -5.227 77.976 -6.339 -0.288 60.752 193.287 -10.965 124.661 -17.065 -2.181 100.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT421.600S Thu May 4 18:49:16 2017 -9.95027 -9.92042 -9.90419 -9.90110 -9.90078 -9.89995 -9.89692 -0.77237 -0.73583 -0.68524 -0.67242 -0.60775 -0.54849 -0.54275 -0.45392 -0.44971 -0.41680 -0.39900 -0.38018 -0.36729 -0.35513 -0.34917 -0.33102 -0.32180 -0.29203 -0.28148 -0.27045 -0.23747 -0.23454 -0.21498 -0.05177 -0.01862 0.03977 0.04486 0.05633 0.09779 0.10621 0.10714 0.12789 0.13014 0.13183 0.14516 0.15518 0.15690 0.17022 0.18607 0.19329 0.20002 0.20968 0.21568 0.22654 0.26027 0.27555 0.27859 0.29107 0.30251 0.31117 0.33751 0.35287 0.35933 0.38339 0.38810 0.40000 0.40405 0.43115 0.43823 0.44196 0.44725 0.46962 0.47911 0.49604 0.50542 0.53248 0.56375 0.62510 0.65681 0.66528 0.68183 0.86545 0.90568 0.93032 0.95002 0.96921 1.00762 1.04181 1.08240 1.11110 1.11492 1.13816 1.17320 1.18116 1.22550 1.31693 1.37603 1.43271 6.47397 22.38884 22.52564 22.55792 22.62551 22.65038 22.65948 22.72332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br C C C C C C C H H H H H H H H H H H -0.048099 -0.096087 -0.444381 -0.425030 -0.433536 -0.175770 -0.193481 -0.701789 0.241648 0.203749 0.219837 0.207557 0.210003 0.215537 0.214166 0.232205 0.205253 0.280092 0.288126 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br C C C C C C C -0.048099 0.145561 -0.020796 -0.007470 -0.003833 0.056436 0.011772 -0.133571 0.00000 1.11277448e+00 -4.44630551e-01 -1.94707594e-02 1.18972678e+02 -5.22707067e+00 7.79760823e+01 -6.33877586e+00 -2.88302640e-01 6.07523329e+01 -18.9350 -2.9927 -0.0005 0.0001 0.0003 14.5995 62.5561 99.0058 146.4894 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.3562 98.9766 146.4698 211.6342 274.8943 320.7379 443.0404 482.8424 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