Gaussian 09 GINC-KIMIK2069 CBGUSER 000158628 EM64L-G09RevD.01 2-Sep-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 543.6483999999999 0 1 AuxInfo=1/0/N:11,15,10,8,9,7,6,17,14,13,12,16,5,3,2,1,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s3s10;s11;s4s12s13;s5s14s15;s8;s9;s10;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32329.inp" -scrdir="/scratch/" chk=000158628.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 12 13 14 16 17 7 8 9 10 11 13 18 12 19 14 20 15 21 16 16 17 17 22 1.9042 1.9043 1.9009 1.915 1.901 1.4469 1.3948 1.3951 1.3949 1.3949 1.3949 1.0874 1.3948 1.0873 1.395 1.0874 1.3948 1.0865 1.395 1.395 1.395 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 6 6 13 6 6 12 7 7 14 7 7 15 1 1 9 2 2 8 3 3 10 11 11 17 4 4 12 5 5 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 13 18 18 12 19 19 14 20 20 15 21 21 9 16 16 8 16 16 10 17 17 17 22 22 12 13 13 14 15 15 120.0021 119.9986 119.9993 120.0335 119.9646 120.0019 119.9972 121.3112 118.6607 120.003 121.3347 118.629 119.9949 121.4343 118.5383 120.0038 122.6431 117.3228 116.2965 123.7016 120.0019 116.2874 123.7028 120.0098 117.0787 122.9288 119.9925 119.9987 118.832 121.168 120.0083 120.003 119.9887 122.9559 117.0358 120.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 6 6 19 19 7 7 20 20 7 7 21 21 1 1 9 9 2 2 8 8 3 3 10 10 11 11 22 22 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 11 10 11 13 18 13 18 12 19 12 19 14 20 14 20 15 21 15 21 2 16 2 16 1 16 1 16 3 17 3 17 17 22 17 22 4 13 4 13 4 12 4 12 5 15 5 15 5 14 5 14 -149.9994 29.9989 30.0003 -150.0014 -179.9986 2.0479 0.0017 -177.9518 -179.9966 2.1317 0.0031 -177.8686 179.9967 2.0997 -0.0016 -177.8986 -179.9967 2.0576 0.0016 -177.9442 179.9962 -0.01 -1.9963 177.9974 179.9936 0.0003 -2.0774 177.9293 179.9015 -0.0017 -2.141 177.9559 0.0016 -179.5899 178.0546 -1.5368 0.006 179.9986 179.9987 -0.0086 -0.0005 -179.9932 -179.9938 0.0135 0.1966 -179.8925 -179.9061 0.0048 179.9113 -0.0048 -0.5069 179.577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5778 NPrTT= 27558 LenC2= 5548 LenP2D= 18657. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 4.45D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01143 0.01938 0.01938 0.02152 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02159 0.02160 0.02165 0.02268 0.13585 0.15978 0.15990 0.15991 0.16001 0.16634 0.17932 0.18047 0.18203 0.18978 0.21533 0.22383 0.23483 0.23495 0.24404 0.24973 0.24998 0.24999 0.25000 0.25000 0.25020 0.25066 0.26043 0.35117 0.35120 0.35145 0.35202 0.36291 0.39715 0.42351 0.42396 0.42771 0.42925 0.45434 0.46380 0.46463 0.46468 0.46486 0.46566 0.46647 0.48338 RFO step: Lambda=-7.90368118D-08. 1 2 0.00159226 0.00000093 0.00000056 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.68882 3.68942 3.68639 3.66106 3.68029 2.81424 2.67989 2.67980 2.68212 2.68451 2.66046 2.06555 2.66049 2.06598 2.66531 2.06724 2.65911 2.06858 2.68469 2.68425 2.67402 2.67232 2.06644 2.10704 2.11220 2.06395 2.10434 2.11583 2.06302 2.10775 2.09932 2.07553 2.10747 2.09970 2.07544 2.11322 2.09739 2.07200 2.10969 2.09882 2.07412 2.04182 2.12288 2.11845 2.04131 2.12356 2.11826 2.05465 2.13188 2.09662 2.10267 2.09805 2.08240 2.11630 2.11639 2.05050 2.13845 2.06357 2.08116 -2.57706 0.56419 0.56620 -2.57572 -3.13848 0.04023 0.00148 -3.10299 3.14103 0.03635 0.00108 -3.10360 -3.14019 0.03842 0.00172 -3.10285 -3.14153 0.03656 -0.00027 -3.10536 -3.13236 -0.00239 -0.02739 3.10258 -3.13470 -0.00280 -0.02951 3.10239 -3.13505 -0.00246 -0.02995 3.10264 -0.00045 -3.12985 3.10515 -0.02425 -0.00839 3.13333 -3.13984 0.00188 -0.01136 3.13011 -3.14077 0.00069 -0.00912 3.13387 -3.14131 0.00169 -3.14050 -0.00025 -0.01100 3.12925 0.00003 0.00003 0.00000 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00005 -0.00001 0.00005 0.00000 0.00009 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00025 0.00009 -0.00012 0.00007 0.00001 0.00004 0.00005 0.00004 0.00001 0.00005 -0.00002 0.00005 -0.00002 0.00011 -0.00002 0.00004 -0.00001 0.00007 0.00008 0.00002 0.00010 -0.00001 0.00006 0.00003 -0.00009 0.00004 -0.00003 -0.00001 0.00002 -0.00006 0.00005 0.00003 -0.00006 0.00004 0.00003 -0.00009 0.00006 -0.00002 -0.00001 0.00004 -0.00007 -0.00003 0.00011 -0.00008 -0.00005 0.00012 0.00000 0.00001 -0.00002 0.00005 -0.00005 0.00000 0.00010 0.00009 -0.00019 0.00005 -0.00001 -0.00004 0.00075 0.00073 0.00077 0.00075 0.00013 -0.00008 0.00011 -0.00010 0.00006 -0.00011 0.00008 -0.00009 0.00006 -0.00010 0.00007 -0.00008 0.00011 -0.00014 0.00009 -0.00015 -0.00004 -0.00019 0.00016 0.00001 -0.00004 -0.00018 0.00012 -0.00002 -0.00002 -0.00017 0.00013 -0.00002 -0.00017 -0.00015 0.00007 0.00009 -0.00004 -0.00005 0.00011 0.00009 -0.00008 -0.00006 0.00008 0.00009 -0.00003 -0.00006 0.00013 0.00009 0.00004 0.00007 0.00002 0.00005 -0.00001 0.00002 -0.00009 0.00006 0.00001 0.00003 0.00000 0.00001 -0.00012 0.00002 0.00002 0.00001 0.00004 0.00001 0.00008 0.00002 0.00006 -0.00002 -0.00010 -0.00008 -0.00009 -0.00003 0.00001 0.00003 -0.00007 0.00004 -0.00004 -0.00002 0.00006 -0.00006 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00005 0.00018 -0.00015 -0.00006 0.00006 0.00001 -0.00007 0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00013 0.00016 -0.00002 -0.00001 0.00004 0.00001 -0.00006 0.00005 0.00148 0.00159 0.00143 0.00153 -0.00021 0.00000 -0.00015 0.00006 -0.00019 0.00000 -0.00025 -0.00006 -0.00004 0.00004 -0.00014 -0.00006 -0.00039 0.00004 -0.00029 0.00015 -0.00006 0.00040 -0.00027 0.00019 -0.00005 0.00041 -0.00023 0.00023 -0.00019 0.00040 -0.00027 0.00031 0.00047 0.00031 0.00005 -0.00011 0.00029 0.00032 -0.00020 -0.00017 0.00028 0.00025 -0.00021 -0.00024 0.00024 0.00040 -0.00037 -0.00021 -0.00006 -0.00022 0.00010 -0.00006 0.00025 0.00027 0.00000 -0.00007 0.00009 0.00005 0.00004 0.00006 -0.00008 0.00003 0.00007 -0.00001 0.00009 0.00000 0.00019 -0.00001 0.00011 -0.00003 -0.00003 0.00000 -0.00007 0.00008 0.00000 0.00008 -0.00004 -0.00004 0.00000 -0.00005 0.00005 -0.00004 -0.00004 0.00007 -0.00002 -0.00005 0.00007 0.00000 -0.00009 0.00009 -0.00006 0.00017 -0.00011 -0.00014 0.00002 0.00012 -0.00014 0.00001 0.00014 0.00001 0.00002 -0.00002 0.00002 -0.00018 0.00016 0.00007 0.00008 -0.00015 0.00007 -0.00007 0.00001 0.00223 0.00232 0.00220 0.00229 -0.00008 -0.00008 -0.00005 -0.00004 -0.00013 -0.00012 -0.00017 -0.00015 0.00002 -0.00005 -0.00007 -0.00014 -0.00028 -0.00009 -0.00020 -0.00001 -0.00011 0.00021 -0.00012 0.00020 -0.00009 0.00024 -0.00011 0.00022 -0.00021 0.00023 -0.00014 0.00029 0.00030 0.00016 0.00012 -0.00002 0.00025 0.00027 -0.00009 -0.00007 0.00020 0.00019 -0.00013 -0.00015 0.00021 0.00033 -0.00025 -0.00012 -0.00002 -0.00014 0.00012 0.00000 3.68907 3.68969 3.68639 3.66099 3.68037 2.81429 2.67993 2.67986 2.68204 2.68454 2.66053 2.06553 2.66058 2.06598 2.66550 2.06723 2.65922 2.06855 2.68466 2.68425 2.67395 2.67240 2.06644 2.10712 2.11216 2.06391 2.10433 2.11578 2.06307 2.10771 2.09929 2.07560 2.10745 2.09965 2.07551 2.11322 2.09730 2.07209 2.10962 2.09899 2.07400 2.04168 2.12290 2.11856 2.04117 2.12357 2.11840 2.05466 2.13190 2.09659 2.10270 2.09787 2.08256 2.11638 2.11646 2.05035 2.13852 2.06350 2.08116 -2.57483 0.56652 0.56840 -2.57344 -3.13857 0.04016 0.00143 -3.10303 3.14090 0.03623 0.00091 -3.10376 -3.14018 0.03837 0.00165 -3.10299 3.14137 0.03646 -0.00046 -3.10537 -3.13246 -0.00218 -0.02751 3.10278 -3.13479 -0.00257 -0.02962 3.10260 -3.13526 -0.00223 -0.03009 3.10293 -0.00015 -3.12969 3.10527 -0.02427 -0.00814 3.13359 -3.13993 0.00181 -0.01116 3.13030 -3.14090 0.00055 -0.00892 3.13421 -3.14155 0.00157 -3.14052 -0.00040 -0.01088 3.12925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.005798 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.680661e-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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 12 13 14 16 17 7 8 9 10 11 13 18 12 19 14 20 15 21 16 16 17 17 22 1.952 1.9524 1.9508 1.9374 1.9475 1.4892 1.4181 1.4181 1.4193 1.4206 1.4079 1.093 1.4079 1.0933 1.4104 1.0939 1.4071 1.0946 1.4207 1.4204 1.415 1.4141 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 6 6 10 6 6 13 6 6 12 7 7 14 7 7 15 1 1 9 2 2 8 3 3 10 11 11 17 4 4 12 5 5 14 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 9 10 11 11 13 18 18 12 19 19 14 20 20 15 21 21 9 16 16 8 16 16 10 17 17 17 22 22 12 13 13 14 15 15 120.7243 121.0202 118.2555 120.5696 121.2281 118.2022 120.7652 120.2823 118.919 120.749 120.304 118.9138 121.0785 120.1717 118.7167 120.8761 120.2534 118.8383 116.9878 121.6318 121.378 116.9583 121.6711 121.3672 117.723 122.1476 120.1274 120.4743 120.2094 119.3127 121.2552 121.26 117.4848 122.5244 118.2341 119.2415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 18 18 6 6 19 19 7 7 20 20 7 7 21 21 1 1 9 9 2 2 8 8 3 3 10 10 11 11 22 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 10 11 10 11 13 18 13 18 12 19 12 19 14 20 14 20 15 21 15 21 2 16 2 16 1 16 1 16 3 17 3 17 17 22 17 22 4 13 4 13 4 12 4 12 5 15 5 15 5 14 5 -147.6549 32.3259 32.4411 -147.578 -179.8219 2.3052 0.0847 -177.7883 179.968 2.0828 0.0618 -177.8234 -179.9198 2.2013 0.0987 -177.7801 180.0034 2.0946 -0.0153 -177.924 -179.4708 -0.137 -1.5693 177.7645 -179.605 -0.1606 -1.6909 177.7536 -179.6252 -0.1409 -1.7161 177.7682 -0.0261 -179.3272 177.9118 -1.3894 -0.4808 179.5265 -179.8994 0.1079 -0.6507 179.3421 -179.9529 0.0398 -0.5228 179.5577 -179.9836 0.0969 -179.9375 -0.0145 -0.63 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 543.6483999999999 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0.00846 -0.00446 0.00793 0.00891 0.00730 0.00247 -0.00157 -0.00370 -0.00455 -0.01293 0.01529 0.00000 0.00039 0.00020 -0.00105 0.00339 0.00077 -0.00176 0.00017 -0.00007 0.00130 -0.00106 0.00135 0.00417 0.00981 -0.00025 0.00064 0.02068 0.00274 -0.00206 -0.00350 -0.00964 -0.00548 -0.00713 -0.00148 0.00271 -0.00616 -0.02315 -0.00941 0.01542 0.02273 0.01382 0.07160 0.09500 0.00295 0.05797 0.01854 -0.03323 -0.00929 -0.07269 0.02672 0.03861 0.12628 -0.04794 -0.00390 -0.00221 -0.01400 -0.00518 -0.04603 0.00062 -0.00752 0.02273 -0.00374 0.01099 -0.00438 -0.00131 0.00680 -0.00959 0.01066 0.04257 -0.09786 -0.09262 0.05560 -0.01595 0.01026 0.09151 -0.16136 0.06213 -0.11647 -0.11068 0.03421 0.05549 -0.06716 0.04289 0.15078 -0.01606 0.20107 -0.06016 -0.01828 -0.14358 0.02789 0.04397 0.14799 -0.35629 0.06785 -0.14704 0.48625 0.31845 0.46171 -0.74418 0.02894 0.85232 0.55306 0.04742 -0.00030 -0.44488 -0.83053 -0.00309 0.22905 -0.16767 -0.61258 0.10370 -1.40106 -1.29756 -0.17715 0.38070 0.22288 -0.16985 -0.21292 -0.00590 -0.83436 0.29073 0.41206 0.57749 -0.17749 -0.66916 1.02328 0.63924 0.54137 -0.50309 0.13720 -1.46981 0.21536 -0.92083 0.68445 1.14875 -0.84551 0.27796 0.08675 0.13097 0.05023 0.24420 -0.18617 1.02845 -0.08134 -0.01219 -0.86818 0.23915 -0.78823 0.47221 0.40551 2.03837 -1.73917 0.20931 -0.31541 -0.08202 -1.82699 0.58857 -0.54755 0.65945 -0.85324 1.01655 0.12717 -0.42813 0.25301 1.40644 1.17114 0.66222 -0.03291 -0.50620 0.17616 1.24107 0.57075 3.14597 -0.12020 -0.62393 1.57588 -0.01210 3.14962 -0.29943 -0.44168 0.11933 -0.60093 -0.02658 -0.03590 -0.04165 0.04589 -0.08387 -0.08329 -0.13176 -0.03407 0.01521 0.01492 -0.01213 0.06689 -0.09512 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21472 0.79679 1.33447 0.98005 1.34821 0.46936 0.20220 0.52761 0.01721 0.00808 0.01660 1.21467 0.79655 1.28367 1.03366 1.34543 0.42908 0.24610 0.52574 0.01654 0.00911 0.01672 1.21413 0.79703 1.27099 1.07290 1.32237 0.42081 0.28150 0.50646 0.01651 0.00929 0.01621 1.21528 0.79472 0.91048 1.38893 1.35553 0.14766 0.51274 0.53563 0.00591 0.00881 0.01552 1.21403 0.79434 0.93443 1.37260 1.35811 0.15558 0.51444 0.53605 0.00784 0.01769 0.01768 1.17428 0.81378 0.76083 0.37557 0.92917 0.92768 0.78837 -0.10633 -0.29684 0.19200 1.17427 0.81379 0.75890 0.38706 0.92417 0.91986 0.80383 -0.11897 -0.20300 0.13864 1.17430 0.81387 0.75095 0.54239 0.90769 0.94774 0.79111 0.03780 0.19042 0.20247 1.17430 0.81387 0.75087 0.54435 0.91245 0.94287 0.79135 0.05806 0.16102 0.20593 1.17431 0.81387 0.75140 0.54279 0.90931 0.93224 0.80369 0.01037 0.19392 0.19911 1.17432 0.81397 0.75208 0.54726 0.93086 0.91907 0.79177 0.10171 0.15419 0.21541 1.17441 0.81389 0.73706 0.70595 0.92828 0.81437 0.83129 0.02222 -0.08206 0.25060 1.17441 0.81389 0.73717 0.70422 0.91209 0.83100 0.83095 0.02521 -0.08614 0.25065 1.17441 0.81389 0.73725 0.71798 0.90950 0.83345 0.83208 0.00968 -0.05391 0.22449 1.17436 0.81399 0.75550 0.51172 0.92837 0.91758 0.78509 -0.02181 0.12853 0.20142 1.17439 0.81391 0.73377 0.72202 0.79796 0.92492 0.85676 -0.02629 -0.05926 0.23127 1.17441 0.81393 0.74081 0.69133 0.79854 0.92879 0.84876 -0.04036 0.02194 0.22405 0.51491 0.21355 0.51489 0.21283 0.51519 0.21515 0.51854 0.22697 0.51487 0.22115 -0.4907 -1.1806 0.4369 1.3511 -156.2713 -135.8190 -147.0616 2.9557 -1.2823 -1.7550 -9.8873 10.5650 -0.6776 2.9557 -1.2823 -1.7550 -45.1533 -59.3060 18.6687 -26.9297 -27.8134 9.0361 -21.5892 -18.4399 8.9114 9.2132 -11116.5875 -2448.2471 -352.3043 159.6582 -58.4454 116.3000 -25.1244 -37.3163 -25.3148 -2231.4188 -1984.2056 -493.6273 -23.4307 -13.8607 38.2199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543.6483999999999 AuxInfo=1/0/N:11,15,10,8,9,7,6,17,14,13,12,16,5,3,2,1,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s3s10;s11;s4s12s13;s5s14s15;s8;s9;s10;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.904743 0.000000 7.729595 9.437475 0.000000 3.449671 3.450904 9.789642 0.000000 9.787197 9.753386 3.500178 11.099001 0.000000 4.226542 4.226650 5.402722 4.809991 6.289166 0.000000 5.395766 5.391313 4.238360 6.299219 4.799987 1.489234 0.000000 4.760006 2.878523 6.621534 4.259807 7.112220 1.418138 2.527240 0.000000 2.878690 4.760619 5.631983 4.260025 7.130945 1.418088 2.530898 2.434371 0.000000 5.621505 6.609262 2.890435 7.129257 4.270848 2.526313 1.419315 3.756945 3.019635 0.000000 6.619212 5.626623 4.768748 7.137192 4.227701 2.535648 1.420584 3.027064 3.766418 2.436846 0.000000 1.952040 4.260836 6.963280 2.937307 8.519475 2.456543 3.823916 2.809529 1.407873 4.402523 4.945909 0.000000 4.260148 1.952357 7.784293 2.937181 8.503875 2.456768 3.821619 1.407855 2.809890 4.936796 4.409960 2.428715 0.000000 6.953063 7.779145 1.950755 8.523560 2.959480 3.826097 2.463836 4.943999 4.405501 1.410422 2.819082 5.800328 6.218655 0.000000 7.780028 6.957949 4.267334 8.526364 2.897995 3.827828 2.459628 4.409378 4.944456 2.813782 1.407142 6.219798 5.804249 2.440709 0.000000 2.955953 2.956598 7.964120 1.937350 9.161695 2.872641 4.361870 2.466086 2.466435 5.230659 5.238971 1.420678 1.420446 6.612087 6.614678 0.000000 7.935667 7.937585 2.957255 9.152547 1.947524 4.342556 2.853340 5.215096 5.213468 2.448484 2.449115 6.590250 6.591597 1.415030 1.414132 7.215197 0.000000 5.852617 2.928472 6.818328 5.096133 6.827462 2.183837 2.751167 1.093040 3.432280 4.056645 2.766409 3.901934 2.159879 5.031285 4.056711 3.444591 5.038538 0.000000 2.929008 5.853497 5.006230 5.096382 6.862259 2.184216 2.757595 3.432655 1.093271 2.761818 4.066273 2.160028 3.902530 4.051908 5.030691 3.445088 5.035974 4.349505 0.000000 4.991664 6.802297 2.945513 6.847244 5.119992 2.747535 2.184454 4.052800 2.755854 1.093935 3.435119 4.045514 5.018406 2.160707 3.907130 5.047331 3.430396 4.560088 2.279148 0.000000 6.820057 5.003150 5.863007 6.862766 5.055660 2.763993 2.187061 2.771428 4.069475 3.436153 1.094645 5.035413 4.060752 3.913157 2.159677 5.063587 3.431538 2.290610 4.576034 4.352975 0.000000 8.720059 7.389909 5.127327 9.247996 2.970336 4.707339 3.449708 5.082292 5.889343 3.907250 2.173539 7.104715 6.452635 3.429503 1.093513 7.378210 2.170178 4.559073 6.036494 5.000607 2.485490 0.000000 0.2515076 0.0551020 0.0462700 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= 183 183 183 183 183 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5778 NPrTT= 27558 LenC2= 5522 LenP2D= 18463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 5.25D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 183 183 183 183 183 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -526.279510825912 -526.305828739119 -0.026317913207 -526.482440935844 -0.176612196724 -526.481420022200 0.001020913644 -526.498373070078 -0.016953047877 -526.504916810649 -0.006543740571 -526.505004993287 -0.000088182638 -526.505010118053 -0.000005124766 -526.505012385632 -0.000002267580 -526.505012434012 -0.000000048380 -526.505012448527 -0.000000014515 -526.505012450510 -0.000000001983 -526.505012450662 -0.000000000152 -526.505012450658 0.000000000005 -526.505012450671 -0.000000000013 -526.505012451 15 4.805627896895e+02 -3.024531896238e+03 1.103319733160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355439. IVT= 123489 IEndB= 123489 NGot= 402653184 MDV= 254515081 LenX= 254515081 LenY= 254480415 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.93051178e-01 -4.64466488e-01 1.71901495e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.008863268 0.014875840 0.002651310 0.010875741 -0.013446086 -0.003151980 -0.011756572 0.014600108 -0.005497812 0.013092770 0.001037124 -0.000276166 -0.019871703 -0.000739723 0.000188747 0.000261431 0.001410761 -0.000230317 0.003253025 -0.000465987 0.000028725 0.004766095 -0.009001067 -0.002123780 0.003741337 0.009298710 0.001875347 -0.004909983 0.006545754 -0.002612870 -0.010254527 -0.012079909 0.004231049 -0.010646184 0.003285090 0.000296277 -0.009993829 -0.004696654 0.000292919 0.002918808 0.003697864 -0.000522081 0.005315413 -0.009970604 0.003194406 0.022314407 0.001600184 -0.000533514 -0.006099356 -0.004196119 0.001196334 -0.002471575 -0.002103755 -0.000752992 -0.002903160 0.001913916 0.000870430 0.002633715 0.002373541 -0.001297504 0.005574345 -0.001726151 0.001156740 -0.004703466 -0.002212836 0.001016731 0.022314407 0.006961674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -526.516467680010 -526.516493343923 -0.000025663913 -526.516491786551 0.000001557372 -526.516493834233 -0.000002047683 -526.516493863590 -0.000000029357 -526.516493880414 -0.000000016824 -526.516493880541 -0.000000000128 -526.516493880575 -0.000000000034 -526.516493880582 -0.000000000007 -526.516493881 9 4.796461682019e+02 -2.988966216746e+03 1.086086460046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=151355439. IVT= 123489 IEndB= 123489 NGot= 402653184 MDV= 254515081 LenX= 254515081 LenY= 254480415 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= 17205 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21605 0.79109 1.32338 0.98295 1.34496 0.47327 0.21958 0.53280 0.01730 0.00772 0.01712 1.21600 0.79086 1.27000 1.04040 1.34093 0.43177 0.26573 0.52996 0.01669 0.00879 0.01724 1.21565 0.79107 1.26076 1.07715 1.31525 0.42593 0.29918 0.50785 0.01684 0.00909 0.01657 1.21639 0.79283 0.89931 1.38916 1.35743 0.14874 0.51228 0.53528 0.00532 0.00841 0.01512 1.21554 0.78922 0.91957 1.37347 1.35932 0.16148 0.52245 0.54137 0.00757 0.01789 0.01797 1.17436 0.81386 0.75684 0.43323 0.90743 0.91260 0.78251 -0.11463 -0.25861 0.19516 1.17435 0.81387 0.75475 0.44438 0.90167 0.90406 0.79816 -0.12593 -0.17259 0.14138 1.17435 0.81392 0.75066 0.55839 0.89765 0.94027 0.78748 0.03516 0.18267 0.20883 1.17434 0.81392 0.75064 0.55974 0.90351 0.93433 0.78768 0.05742 0.15095 0.21144 1.17436 0.81392 0.75127 0.56204 0.89881 0.92260 0.79953 0.01029 0.18956 0.20495 1.17437 0.81401 0.75193 0.56156 0.92129 0.90766 0.78818 0.09592 0.15298 0.21748 1.17450 0.81392 0.73962 0.70649 0.91430 0.79225 0.82405 -0.00703 -0.03928 0.24739 1.17450 0.81392 0.73977 0.70461 0.89751 0.80979 0.82340 0.00191 -0.04860 0.24712 1.17449 0.81392 0.73895 0.71839 0.89421 0.81605 0.82320 0.00209 -0.02452 0.21933 1.17439 0.81404 0.75576 0.52432 0.91824 0.90888 0.78575 -0.03376 0.13077 0.20550 1.17445 0.81396 0.73387 0.73426 0.78921 0.90782 0.84592 -0.01537 -0.02700 0.23541 1.17450 0.81397 0.74162 0.70255 0.77915 0.91430 0.83936 -0.01234 0.02427 0.22017 0.51164 0.21856 0.51141 0.21752 0.51182 0.22094 0.51447 0.23427 0.51119 0.22901 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 Br Br Br Br Br C C C C C C C C C C C C H H H H H 0.073778 0.071649 0.064670 0.119747 0.074141 0.397248 0.365910 -0.349376 -0.343974 -0.327335 -0.385394 -0.166209 -0.163939 -0.176123 -0.183880 -0.192533 -0.197547 0.269795 0.271074 0.267241 0.251255 0.259800 0.00000 -1.71484813e-01 -4.87425644e-01 1.93769730e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4359 -1.2389 0.4925 1.4027 -155.7751 -136.9183 -147.8113 3.3361 -1.5044 -1.9161 -8.9402 9.9166 -0.9764 3.3361 -1.5044 -1.9161 -43.1940 -61.1972 22.5106 -29.2967 -28.5821 10.6698 -23.1069 -19.1412 10.2937 10.5139 -11620.6122 -2492.4114 -390.7141 165.3334 -71.5634 116.4231 -33.9355 -46.8252 -36.6057 -2336.4696 -2094.3956 -503.2878 -29.0921 -16.7046 37.0330 0 -526.5164939 5.401E-9 3.283E-5 -6.6468048,7.3727518,-0.725947,2.4803367,-1.1184902,-1.424567 C01 [X(C12H5Br5)] -0.1714848 -0.4874256 0.1937697 @ -0.000001002 0.000029284 0.000004183 0.000004927 -0.000032170 -0.000005944 0.000001187 0.000002975 0.000008747 0.000012101 0.000000818 -0.000000316 -0.000018094 -0.000009107 0.000004459 0.000003546 -0.000023454 0.000003029 -0.000060810 0.000054435 -0.000016304 -0.000025433 -0.000025425 -0.000023648 -0.000035723 0.000028011 0.000023850 0.000092187 -0.000026885 -0.000006092 0.000095284 -0.000010593 0.000015406 0.000071059 -0.000056498 0.000006865 0.000043365 0.000062996 -0.000010302 -0.000096725 -0.000027407 -0.000009178 -0.000077489 -0.000005123 0.000018010 -0.000030024 0.000004109 0.000002214 0.000024859 0.000056078 -0.000022658 -0.000001153 0.000006166 0.000000141 -0.000002081 -0.000004740 -0.000001374 0.000004602 -0.000004286 0.000006813 -0.000029301 -0.000007271 -0.000000930 0.000024716 -0.000011914 0.000003029 543.6483999999999 AuxInfo=1/0/N:11,15,10,8,9,7,6,17,14,13,12,16,5,3,2,1,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s3s10;s11;s4s12s13;s5s14s15;s8;s9;s10;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000158628 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H5Br5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 543.6483999999999 0 1 AuxInfo=1/0/N:11,15,10,8,9,7,6,17,14,13,12,16,5,3,2,1,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s3s10;s11;s4s12s13;s5s14s15;s8;s9;s10;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32735.inp" -scrdir="/scratch/" chk=000158628-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 000158628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000141 0.000040 0.011666 0.003359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.761785e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.7170851301 185 403 185 56 56 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 22 22 22 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 0 543.6483999999999 AuxInfo=1/0/N:11,15,10,8,9,7,6,17,14,13,12,16,5,3,2,1,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s3s10;s11;s4s12s13;s5s14s15;s8;s9;s10;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.904743 0.000000 7.729594 9.437476 0.000000 3.449671 3.450904 9.789643 0.000000 9.787197 9.753387 3.500178 11.099002 0.000000 4.226541 4.226650 5.402722 4.809991 6.289166 0.000000 5.395765 5.391314 4.238359 6.299220 4.799987 1.489234 0.000000 4.760006 2.878523 6.621534 4.259807 7.112220 1.418138 2.527241 0.000000 2.878690 4.760619 5.631983 4.260026 7.130945 1.418087 2.530898 2.434371 0.000000 5.621505 6.609263 2.890434 7.129258 4.270848 2.526314 1.419315 3.756945 3.019635 0.000000 6.619212 5.626624 4.768748 7.137192 4.227701 2.535648 1.420584 3.027064 3.766417 2.436846 0.000000 1.952039 4.260836 6.963280 2.937307 8.519475 2.456543 3.823916 2.809529 1.407873 4.402524 4.945908 0.000000 4.260147 1.952357 7.784293 2.937181 8.503876 2.456768 3.821619 1.407856 2.809890 4.936796 4.409960 2.428714 0.000000 6.953062 7.779145 1.950755 8.523560 2.959481 3.826097 2.463835 4.943999 4.405500 1.410422 2.819081 5.800327 6.218655 0.000000 7.780027 6.957949 4.267334 8.526364 2.897995 3.827828 2.459628 4.409378 4.944455 2.813782 1.407141 6.219798 5.804249 2.440709 0.000000 2.955953 2.956598 7.964121 1.937350 9.161695 2.872641 4.361870 2.466086 2.466435 5.230660 5.238971 1.420678 1.420445 6.612087 6.614678 0.000000 7.935667 7.937585 2.957255 9.152548 1.947524 4.342557 2.853340 5.215096 5.213468 2.448484 2.449115 6.590250 6.591598 1.415030 1.414132 7.215198 0.000000 5.852616 2.928472 6.818329 5.096133 6.827463 2.183837 2.751168 1.093039 3.432280 4.056645 2.766409 3.901934 2.159879 5.031285 4.056711 3.444591 5.038539 0.000000 2.929008 5.853498 5.006230 5.096383 6.862259 2.184216 2.757595 3.432656 1.093272 2.761819 4.066273 2.160029 3.902531 4.051908 5.030691 3.445089 5.035974 4.349505 0.000000 4.991664 6.802297 2.945514 6.847244 5.119992 2.747535 2.184453 4.052800 2.755854 1.093934 3.435118 4.045514 5.018406 2.160707 3.907129 5.047331 3.430396 4.560088 2.279147 0.000000 6.820057 5.003151 5.863006 6.862767 5.055660 2.763994 2.187062 2.771428 4.069475 3.436153 1.094645 5.035413 4.060753 3.913156 2.159677 5.063587 3.431538 2.290610 4.576034 4.352975 0.000000 8.720058 7.389909 5.127327 9.247996 2.970337 4.707338 3.449708 5.082292 5.889343 3.907250 2.173539 7.104714 6.452635 3.429503 1.093513 7.378210 2.170178 4.559073 6.036494 5.000606 2.485490 0.000000 C12H5Br5 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 0 543.6483999999999 AuxInfo=1/0/N:11,15,10,8,9,7,6,17,14,13,12,16,5,3,2,1,4/E:(4,5)(10,11)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s6;s6;s6;s7;s7;s1s9;s2s8;s3s10;s11;s4s12s13;s5s14s15;s8;s9;s10;s11;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2515076 0.0551020 0.0462700 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= 5778 NPrTT= 27558 LenC2= 5522 LenP2D= 18463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 185 RedAO= T EigKep= 5.25D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 183 183 183 183 183 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -526.319255412243 -526.339853461459 -0.020598049216 -526.493722823875 -0.153869362416 -526.491346071507 0.002376752367 -526.507937314284 -0.016591242777 -526.516367251630 -0.008429937345 -526.516475835932 -0.000108584302 -526.516478387080 -0.000002551149 -526.516481591278 -0.000003204198 -526.516481670106 -0.000000078827 -526.516481687144 -0.000000017039 -526.516481689463 -0.000000002319 -526.516481689702 -0.000000000238 -526.516481689721 -0.000000000019 -526.516481689711 0.000000000010 -526.516481690 15 4.796463567997e+02 -2.988966705984e+03 1.086086782364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=151355731. IVT= 123781 IEndB= 123781 NGot= 402653184 MDV= 254514789 LenX= 254514789 LenY= 254480123 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652775 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=151238895. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.05D-14 1.45D-09 XBig12= 7.99D+02 2.00D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.45D-09 XBig12= 1.11D+02 1.69D+00. 66 vectors produced by pass 2 Test12= 1.05D-14 1.45D-09 XBig12= 1.54D+00 1.89D-01. 66 vectors produced by pass 3 Test12= 1.05D-14 1.45D-09 XBig12= 3.63D-03 8.71D-03. 64 vectors produced by pass 4 Test12= 1.05D-14 1.45D-09 XBig12= 6.76D-07 7.57D-05. 18 vectors produced by pass 5 Test12= 1.05D-14 1.45D-09 XBig12= 3.23D-10 1.63D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.45D-09 XBig12= 6.13D-14 2.56D-08. 1 vectors produced by pass 7 Test12= 1.05D-14 1.45D-09 XBig12= 2.45D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 350 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.498 -0.205 233.142 -3.792 9.411 87.577 611.188 3.925 450.931 -7.558 26.623 135.054 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.200S Sat Sep 2 00:59:04 2017 -10.00029 -9.99803 -9.99789 -9.99270 -9.99175 -9.96146 -9.95760 -9.94897 -9.94881 -9.94747 -9.94743 -9.94282 -0.85059 -0.83680 -0.79305 -0.79203 -0.77306 -0.77050 -0.75838 -0.71923 -0.70332 -0.69353 -0.67584 -0.59930 -0.59229 -0.57034 -0.54911 -0.50228 -0.47737 -0.46559 -0.44510 -0.44200 -0.41929 -0.41217 -0.40859 -0.40421 -0.39334 -0.38013 -0.36873 -0.35845 -0.34659 -0.34111 -0.32359 -0.31913 -0.29837 -0.29310 -0.29162 -0.28360 -0.27839 -0.27687 -0.25862 -0.25318 -0.25192 -0.24396 -0.24124 -0.22708 -0.10275 -0.10186 -0.08560 -0.08098 -0.07409 -0.05272 -0.04595 -0.03918 -0.03750 0.00821 0.02140 0.02837 0.03265 0.03951 0.04120 0.04222 0.04368 0.05049 0.05128 0.05859 0.06048 0.06396 0.07088 0.07631 0.08117 0.08844 0.10077 0.11115 0.12685 0.14938 0.16101 0.16725 0.17281 0.18191 0.19897 0.20328 0.22069 0.24506 0.24848 0.25580 0.26421 0.27093 0.28692 0.30203 0.31099 0.31745 0.32303 0.32657 0.33630 0.33838 0.34075 0.34584 0.35312 0.35495 0.36137 0.36186 0.36711 0.37035 0.37183 0.37619 0.39266 0.39710 0.40322 0.40806 0.41320 0.41875 0.42565 0.42886 0.43163 0.43895 0.44736 0.44881 0.45858 0.46388 0.46499 0.47400 0.47690 0.48439 0.49315 0.51196 0.52054 0.53554 0.54946 0.57104 0.57712 0.58977 0.61555 0.62259 0.63607 0.71317 0.72742 0.73906 0.78478 0.81163 0.83108 0.83824 0.87719 0.93761 0.94338 0.96287 0.96765 0.99049 1.00018 1.02992 1.03609 1.06790 1.17389 1.18428 1.26355 1.28316 1.35429 1.40364 6.63997 7.29666 8.26645 8.71440 9.07490 22.22295 22.37014 22.49107 22.52104 22.53142 22.58816 22.61336 22.66334 22.66442 22.66640 22.74683 22.77328 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 Br Br Br Br Br C C C C C C C C C C C C H H H H H 0.073775 0.071666 0.064687 0.119766 0.074132 0.397172 0.365971 -0.349320 -0.343896 -0.327331 -0.385454 -0.166180 -0.163996 -0.176126 -0.183863 -0.192574 -0.197534 0.269761 0.271057 0.267249 0.251254 0.259785 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 Br Br Br Br Br C C C C C C C C C C C C 0.073775 0.071666 0.064687 0.119766 0.074132 0.397172 0.365971 -0.079559 -0.072839 -0.060082 -0.134200 -0.166180 -0.163996 -0.176126 0.075922 -0.192574 -0.197534 0.00000 1.47025660e-01 -4.83547989e-01 -2.21581650e-01 3.77498497e+02 -2.05465941e-01 2.33142145e+02 -3.79216056e+00 9.41110484e+00 8.75770265e+01 -4.4648 -2.0797 -1.7817 -0.0002 -0.0001 0.0002 18.7096 29.1816 38.6325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7064 29.1793 38.6322 51.7173 104.2550 105.5987 125.3816 132.9791 151.9248 160.0076 163.5217 189.2992 213.4312 248.3654 279.3202 330.5656 362.3228 363.4811 419.0913 436.7368 481.1683 493.5879 507.4048 560.3941 617.8926 647.7263 690.0388 696.1723 702.9198 714.2892 815.6428 826.8092 877.0913 889.7099 899.3771 959.1280 980.2296 992.4001 1052.2662 1106.0789 1133.2747 1152.3721 1196.2592 1255.5811 1285.0300 1319.0295 1343.6259 1374.1338 1380.4044 1405.3709 1461.6570 1519.1010 1552.1019 1577.6117 1589.3871 3148.1903 3159.8870 3168.3830 3171.2701 3174.6031 27.8030 18.2041 24.1120 19.4589 11.9243 11.2649 49.8325 52.0821 25.0462 11.4926 9.6240 4.7473 64.6547 8.9017 9.4579 7.2732 8.3002 9.9453 7.0284 3.1930 6.2505 6.3469 5.3310 5.4237 5.6243 7.4681 8.6666 4.0438 3.8833 6.1188 8.7604 1.3629 1.4550 1.3633 1.6331 1.3612 8.0250 5.6098 4.8601 2.2432 2.2545 1.4757 1.9699 1.4131 2.3014 2.5123 8.7091 5.3229 2.7807 2.8799 3.2616 7.5280 8.3114 6.4054 6.1623 1.0890 1.0921 1.0914 1.0929 1.0961 0.0057 0.0091 0.0212 0.0307 0.0764 0.0740 0.4616 0.5426 0.3406 0.1734 0.1516 0.1002 1.7353 0.3235 0.4348 0.4683 0.6420 0.7742 0.7273 0.3588 0.8526 0.9110 0.8087 1.0035 1.2652 1.8460 2.4313 1.1547 1.1305 1.8394 3.4338 0.5490 0.6595 0.6358 0.7783 0.7378 4.5431 3.2552 3.1706 1.6169 1.7060 1.1546 1.6609 1.3126 2.2391 2.5753 9.2636 5.9218 3.1218 3.3513 4.1055 10.2353 11.7969 9.3929 9.1718 6.3592 6.4246 6.4550 6.4759 6.5086 0.0586 0.1081 0.1361 0.1034 0.1157 0.1295 0.3613 0.1207 0.0640 0.1661 0.0989 0.0213 0.0062 4.1508 3.6806 0.8263 8.5380 14.2060 1.1505 11.2755 0.5756 0.3206 0.1717 4.0839 0.6856 10.5768 12.2590 11.4841 10.9217 74.4933 20.3359 39.2317 33.9782 0.9817 1.5363 0.9335 36.1240 18.9174 27.1432 59.2517 29.0248 2.0678 31.0072 2.6166 11.4115 39.9673 0.6584 19.8116 14.2546 163.8434 43.8149 127.7279 7.9391 19.8674 6.6141 5.2541 3.1526 0.0754 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