Gaussian 09 GINC-KIMIK2075 CBGUSER 000229693 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.8923999999999 0 1 AuxInfo=1/0/N:12,7,8,11,9,6,10,5,2,1,4,3/E:(2,3)/CRV:7.3,11.1/rA:26BrBrOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s2s6;s3s4;s10;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32276.inp" -scrdir="/scratch/" chk=000229693.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000229693 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 79 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 6 9 5 10 10 6 7 8 9 13 14 15 16 17 18 19 20 21 11 12 22 23 24 25 26 1.9776 1.9617 1.4823 1.3781 1.207 1.5534 1.5226 1.5188 1.5141 1.1254 1.0979 1.0985 1.0972 1.1024 1.098 1.0972 1.1065 1.1108 1.5055 1.5226 1.1127 1.1122 1.1006 1.0969 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 14 14 15 5 5 5 17 17 18 2 2 2 6 6 20 3 3 4 10 10 10 12 12 22 11 11 11 24 24 25 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 6 7 8 7 8 8 5 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 6 20 21 20 21 21 4 11 11 12 22 23 22 23 23 24 25 26 25 26 26 122.1435 106.0037 101.1774 109.0917 114.2311 112.2808 113.0832 109.3159 110.4361 104.8331 112.2012 108.5833 111.1891 111.6705 111.0877 111.9669 107.4628 108.0683 106.3198 112.0921 112.0349 111.29 107.1444 106.774 107.1965 112.1291 106.6646 106.5248 112.9187 110.5277 107.7443 122.3258 108.045 129.6288 110.432 108.3218 110.6084 110.6537 110.9191 105.7808 111.4746 111.0932 111.9219 107.4974 107.1308 107.4886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 10 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 1 5 5 5 13 13 13 3 3 3 4 4 4 10 10 10 22 22 22 23 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 7 8 4 11 1 9 13 1 9 13 1 9 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 20 21 2 20 21 2 20 21 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 64.8509 -175.6839 -56.2578 -3.7626 176.4202 178.6079 55.7427 -67.561 68.1063 -54.7589 -178.0626 -62.3637 174.7711 51.4674 -171.3534 68.6921 -50.0119 -57.9555 -177.9101 63.3859 72.1186 -47.8359 -166.5399 71.2467 -168.2567 -48.255 -45.9538 74.5428 -165.4554 -177.0072 -56.5105 63.4912 75.9793 -44.5538 -165.3268 -161.79 77.6768 -43.0961 -39.9623 -160.4954 78.7317 130.7245 -107.9527 7.5523 -49.075 72.2478 -172.2472 54.248 174.1185 -65.7201 -65.6807 54.1898 174.3511 177.2394 -62.8901 57.2712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 4851 NPrTT= 23269 LenC2= 4728 LenP2D= 16201. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 3.34D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00301 0.00406 0.00487 0.00580 0.00729 0.01345 0.02842 0.03670 0.04117 0.04438 0.04657 0.05139 0.05307 0.05428 0.05602 0.05615 0.05631 0.05680 0.05704 0.05807 0.05933 0.07381 0.08806 0.09332 0.09888 0.13276 0.14222 0.14976 0.15716 0.15869 0.15988 0.16003 0.16015 0.16017 0.16029 0.16045 0.16132 0.16339 0.16935 0.17249 0.18024 0.20218 0.21433 0.22331 0.22614 0.24400 0.25337 0.27052 0.28918 0.29676 0.30429 0.30591 0.31238 0.31607 0.32083 0.32414 0.32499 0.32876 0.33077 0.33613 0.33723 0.33895 0.33938 0.33975 0.34021 0.34034 0.34102 0.35828 0.39546 0.50057 0.94089 RFO step: Lambda=-1.60772857D-08. 1 2 0.00065156 0.00000034 0.00000036 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.86621 3.81654 2.89910 2.65528 2.36456 2.96081 2.90330 2.91000 2.88606 2.07869 2.08420 2.08387 2.08438 2.08005 2.08325 2.08719 2.07660 2.08206 2.87593 2.91020 2.09544 2.08801 2.08400 2.08619 2.08599 2.11737 1.85296 1.78466 1.90573 1.98603 1.97109 1.94952 1.91565 1.90437 1.80031 1.97607 1.90705 1.95217 1.92139 1.91159 1.94678 1.89801 1.90146 1.88363 1.95261 1.91517 1.90432 1.89810 1.90361 1.88895 1.95815 1.83845 1.83100 1.97433 1.92348 1.93179 2.16904 1.91349 2.20064 1.96737 1.86813 1.89514 1.92827 1.95406 1.84483 1.93438 1.92454 1.94033 1.89677 1.87609 1.89019 1.13728 -3.05984 -0.99271 -0.12972 3.00678 -3.13646 1.01417 -1.17411 1.19767 -0.93489 -3.12317 -1.04865 3.10198 0.91370 -3.05345 1.14364 -0.94045 -1.06333 3.13376 1.04966 1.19391 -0.89219 -2.97628 1.25094 -2.92387 -0.85701 -0.80620 1.30217 -2.91415 -3.07126 -0.96289 1.10397 1.28881 -0.78808 -2.96100 -2.85554 1.35075 -0.82217 -0.69172 -2.76861 1.34165 2.83759 -1.32199 0.66210 -0.30922 1.81439 -2.48471 0.96333 3.06438 -1.12214 -1.12585 0.97519 3.07186 3.10619 -1.07595 1.02072 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 0.00002 -0.00003 -0.00004 0.00006 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00010 0.00000 -0.00006 -0.00004 0.00002 -0.00003 0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00007 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00005 -0.00001 -0.00002 -0.00006 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00005 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00008 -0.00008 -0.00003 -0.00001 -0.00002 0.00006 -0.00003 -0.00001 0.00000 0.00015 0.00013 0.00020 -0.00033 -0.00018 0.00016 0.00012 0.00015 0.00006 0.00003 0.00006 0.00013 0.00010 0.00013 0.00018 0.00016 0.00019 0.00022 0.00020 0.00023 0.00012 0.00010 0.00013 0.00047 0.00052 0.00051 0.00049 0.00054 0.00053 0.00059 0.00064 0.00064 0.00009 0.00007 0.00012 0.00008 0.00006 0.00011 0.00004 0.00002 0.00007 0.00015 0.00027 0.00024 0.00030 0.00041 0.00039 0.00058 0.00052 0.00056 0.00051 0.00046 0.00049 0.00055 0.00049 0.00052 -0.00001 -0.00008 0.00007 -0.00002 0.00003 -0.00004 -0.00009 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00006 -0.00001 -0.00005 0.00003 0.00004 0.00002 0.00001 -0.00012 0.00000 0.00001 0.00002 0.00004 -0.00005 0.00000 -0.00011 -0.00001 0.00001 0.00005 0.00000 0.00004 -0.00003 -0.00001 -0.00005 0.00003 0.00003 0.00004 -0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00006 -0.00001 -0.00001 -0.00002 0.00009 -0.00007 0.00000 0.00004 -0.00001 -0.00003 -0.00004 0.00005 0.00006 0.00000 -0.00005 -0.00004 0.00002 0.00001 0.00010 0.00014 0.00015 0.00011 0.00009 0.00006 0.00011 0.00001 0.00003 0.00009 -0.00001 0.00005 0.00010 0.00000 0.00008 0.00007 0.00006 0.00010 0.00009 0.00008 0.00006 0.00005 0.00004 0.00073 0.00076 0.00076 0.00075 0.00078 0.00078 0.00075 0.00077 0.00078 -0.00005 -0.00003 -0.00005 -0.00015 -0.00013 -0.00015 -0.00008 -0.00005 -0.00007 0.00007 0.00005 0.00013 0.00005 0.00004 0.00011 0.00047 0.00046 0.00044 0.00045 0.00043 0.00041 0.00042 0.00041 0.00039 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00009 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00001 -0.00007 0.00001 0.00010 0.00001 -0.00002 -0.00009 0.00001 -0.00013 0.00004 0.00002 0.00003 -0.00001 0.00004 0.00004 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00004 0.00010 -0.00001 -0.00001 -0.00007 -0.00004 0.00000 -0.00004 0.00002 0.00007 0.00001 -0.00006 0.00001 0.00008 -0.00009 0.00001 0.00004 0.00000 0.00005 -0.00012 0.00003 0.00006 -0.00002 0.00001 -0.00007 0.00001 0.00001 0.00025 0.00028 0.00035 -0.00022 -0.00009 0.00022 0.00024 0.00017 0.00010 0.00012 0.00005 0.00018 0.00020 0.00013 0.00026 0.00023 0.00025 0.00032 0.00029 0.00031 0.00018 0.00015 0.00018 0.00120 0.00128 0.00128 0.00124 0.00132 0.00132 0.00134 0.00142 0.00142 0.00004 0.00005 0.00007 -0.00008 -0.00007 -0.00005 -0.00003 -0.00003 0.00000 0.00022 0.00032 0.00037 0.00036 0.00045 0.00050 0.00105 0.00098 0.00099 0.00096 0.00089 0.00090 0.00097 0.00090 0.00092 3.86620 3.81655 2.89907 2.65528 2.36455 2.96072 2.90328 2.90999 2.88604 2.07868 2.08421 2.08389 2.08440 2.08007 2.08326 2.08722 2.07662 2.08206 2.87595 2.91019 2.09541 2.08803 2.08403 2.08621 2.08600 2.11730 1.85297 1.78476 1.90574 1.98601 1.97099 1.94954 1.91552 1.90441 1.80033 1.97610 1.90704 1.95221 1.92142 1.91160 1.94672 1.89801 1.90146 1.88364 1.95264 1.91527 1.90431 1.89809 1.90353 1.88890 1.95815 1.83841 1.83102 1.97440 1.92349 1.93173 2.16905 1.91358 2.20055 1.96739 1.86817 1.89514 1.92832 1.95393 1.84486 1.93443 1.92452 1.94034 1.89669 1.87610 1.89020 1.13753 -3.05957 -0.99236 -0.12994 3.00669 -3.13625 1.01441 -1.17394 1.19777 -0.93477 -3.12312 -1.04847 3.10218 0.91383 -3.05319 1.14387 -0.94020 -1.06302 3.13405 1.04997 1.19409 -0.89203 -2.97611 1.25214 -2.92260 -0.85574 -0.80496 1.30349 -2.91283 -3.06992 -0.96147 1.10539 1.28885 -0.78803 -2.96093 -2.85562 1.35068 -0.82221 -0.69175 -2.76864 1.34165 2.83781 -1.32168 0.66247 -0.30886 1.81484 -2.48420 0.96438 3.06536 -1.12115 -1.12490 0.97608 3.07276 3.10716 -1.07504 1.02164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.002850 0.000652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.043197e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 6 9 5 10 10 6 7 8 9 13 14 15 16 17 18 19 20 21 11 12 22 23 24 25 26 2.0459 2.0196 1.5341 1.4051 1.2513 1.5668 1.5364 1.5399 1.5272 1.1 1.1029 1.1027 1.103 1.1007 1.1024 1.1045 1.0989 1.1018 1.5219 1.54 1.1089 1.1049 1.1028 1.104 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 3 3 3 6 6 7 1 1 1 5 5 9 5 5 5 14 14 15 5 5 5 17 17 18 2 2 2 6 6 20 3 3 4 10 10 10 12 12 22 11 11 11 24 24 25 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 6 7 8 7 8 8 5 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 6 20 21 20 21 21 4 11 11 12 22 23 22 23 23 24 25 26 25 26 26 121.3166 106.1669 102.2535 109.1903 113.7911 112.9349 111.6994 109.7586 109.1121 103.15 113.2204 109.2661 111.8511 110.0873 109.5262 111.5422 108.748 108.9454 107.9241 111.8762 109.7314 109.1093 108.7532 109.0686 108.2286 112.194 105.3353 104.9088 113.1209 110.2071 110.6835 124.2768 109.6351 126.0874 112.7222 107.0362 108.5834 110.4818 111.9592 105.7011 110.8316 110.2678 111.1724 108.6768 107.4922 108.2996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 5 5 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 1 1 1 5 5 5 13 13 13 3 3 3 4 4 4 10 10 10 22 22 22 23 23 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 7 8 4 11 1 9 13 1 9 13 1 9 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 20 21 2 20 21 2 20 21 12 22 23 12 22 23 24 25 26 24 25 26 24 25 65.1613 -175.316 -56.8779 -7.4323 172.2756 -179.706 58.1078 -67.2715 68.6212 -53.565 -178.9443 -60.0834 177.7304 52.3511 -174.9497 65.5258 -53.8841 -60.9245 179.551 60.1412 68.406 -51.1185 -170.5283 71.6733 -167.5255 -49.1032 -46.1921 74.6091 -166.9686 -175.9704 -55.1693 63.2531 73.8435 -45.1536 -169.6529 -163.6104 77.3925 -47.1068 -39.6326 -158.6297 76.8711 162.5817 -75.7447 37.9356 -17.717 103.9566 -142.3631 55.1948 175.5758 -64.294 -64.5066 55.8744 176.0046 177.9718 -61.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:12,7,8,11,9,6,10,5,2,1,4,3/E:(2,3)/CRV:7.3,11.1/rA:26BrBrOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s2s6;s3s4;s10;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.710650 0.000000 4.204141 4.498087 0.000000 4.624464 4.569187 2.266036 0.000000 2.890713 4.289659 1.482332 2.822978 0.000000 1.977617 2.894509 2.424860 2.965347 1.553375 0.000000 3.391292 4.971182 2.321742 4.245131 1.522556 2.583121 0.000000 3.282085 5.402389 2.444758 2.920057 1.518805 2.551228 2.537367 0.000000 2.879990 1.961664 2.858081 3.731451 2.546132 1.514072 3.034998 3.893756 0.000000 4.875600 4.667731 1.378097 1.207001 2.504031 3.016609 3.656786 2.986246 3.491996 0.000000 6.275478 5.547871 2.334775 2.457953 3.760870 4.350602 4.582408 4.313823 4.467045 1.505536 0.000000 6.950643 5.422112 3.501866 3.006797 4.829596 4.997616 5.752214 5.472779 4.855803 2.487025 1.522566 0.000000 2.513375 2.924841 2.719104 2.298074 2.189464 1.125410 3.530150 2.726668 2.188776 2.765588 4.173285 4.626595 0.000000 2.945652 5.166661 3.316164 5.002941 2.181282 2.845283 1.097865 2.912981 3.358970 4.587190 5.626001 6.743094 3.869718 0.000000 4.324951 6.004578 2.635282 4.618183 2.174513 3.533926 1.098527 2.719687 4.057618 3.924983 4.661651 6.002728 4.351926 1.770847 0.000000 3.902879 4.695976 2.485598 4.594988 2.184459 2.891040 1.097209 3.485122 2.760914 3.834666 4.516191 5.557053 3.886073 1.776621 1.757274 0.000000 3.512401 5.332231 2.816665 2.348272 2.186669 2.725859 3.502222 1.102414 4.140793 2.845004 4.252995 5.224458 2.429928 3.887608 3.768402 4.343472 0.000000 2.954396 5.794950 3.409532 3.908700 2.182577 2.944664 2.795299 1.097989 4.337874 4.057594 5.400351 6.541099 3.243894 2.747582 2.992784 3.849407 1.770459 0.000000 4.330781 6.305853 2.621079 3.268418 2.172698 3.498074 2.837164 1.097162 4.693158 3.124472 4.192042 5.523152 3.675303 3.364202 2.580538 3.766567 1.765563 1.766824 0.000000 2.954129 2.513418 3.481329 4.726585 2.981950 2.195784 2.922895 4.373549 1.106467 4.372575 5.267448 5.753001 3.112295 3.005796 3.978573 2.465663 4.825663 4.635027 5.137038 0.000000 3.869832 2.514285 2.384684 3.475840 2.677404 2.169300 3.126668 4.103341 1.110821 2.949722 3.624697 3.976038 2.663546 3.752406 3.981860 2.643097 4.360039 4.760757 4.702558 1.790913 0.000000 6.951358 6.570255 2.982323 2.876199 4.320814 5.116694 5.128109 4.543943 5.437459 2.134918 1.112675 2.179759 4.885748 6.174432 5.001572 5.205327 4.435737 5.631974 4.185778 6.222361 4.659549 0.000000 6.450486 5.710918 2.344503 3.313312 3.819436 4.542095 4.273823 4.600380 4.436694 2.163906 1.112235 2.182789 4.629540 5.358298 4.272436 4.010449 4.790870 5.633584 4.415716 5.048392 3.477429 1.774328 0.000000 7.018540 5.539439 3.966237 2.772245 5.128781 5.155445 6.260652 5.559429 5.203478 2.712654 2.180906 1.100566 4.554278 7.190483 6.555277 6.207033 5.096111 6.608121 5.673416 6.205492 4.489519 2.574388 3.106172 0.000000 8.006835 6.367035 4.372759 4.031064 5.776894 6.041099 6.573970 6.407974 5.816807 3.446445 2.173358 1.096898 5.716420 7.606219 6.720582 6.306433 6.200120 7.491601 6.339075 6.647878 4.861757 2.493912 2.552323 1.772104 0.000000 6.644277 4.625351 3.579826 3.319190 4.802144 4.705573 5.651253 5.686958 4.267123 2.808408 2.184198 1.097585 4.408881 6.581358 6.065724 5.307485 5.497753 6.695935 5.903669 5.133840 3.355209 3.104106 2.529557 1.768491 1.769599 0.000000 0.5237004 0.3748475 0.2485766 -9.96173 -9.92135 -9.89917 -9.89662 -9.89385 -1.04101 -0.96082 -0.80411 -0.75802 -0.73877 -0.71561 -0.66778 -0.64623 -0.61630 -0.57843 -0.55309 -0.48744 -0.46170 -0.45274 -0.43967 -0.42859 -0.41309 -0.40993 -0.39476 -0.38115 -0.36580 -0.35847 -0.35273 -0.34526 -0.34074 -0.33463 -0.32924 -0.32437 -0.31470 -0.29876 -0.28100 -0.25202 -0.24973 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6.019483 2.780607 2.189916 1.102805 4.998740 7.421869 6.569801 6.656039 4.894233 6.488898 5.348735 7.010488 5.369490 2.569638 3.118405 0.000000 8.395864 7.192618 4.559566 3.981695 5.994664 6.408927 6.894581 6.411877 6.472455 3.499049 2.183627 1.103963 6.021438 7.932228 6.879214 6.814467 6.138120 7.512388 6.221790 7.349462 5.587169 2.506510 2.563150 1.792943 0.000000 7.225110 5.612117 4.013287 3.042927 5.269321 5.270343 6.345599 5.854953 5.226786 2.856570 2.195015 1.103857 4.756809 7.287726 6.612813 6.227792 5.474137 6.904310 5.979736 6.200345 4.428403 3.112134 2.556989 1.779461 1.789551 0.000000 0.5202175 0.3332310 0.2320184 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= 149 149 149 149 149 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4851 NPrTT= 23269 LenC2= 4711 LenP2D= 16008. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 3.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -489.557004957943 -489.569390945796 -0.012385987853 -489.762776154993 -0.193385209197 -489.014099078724 0.748677076269 -489.767725182214 -0.753626103491 -489.854490593472 -0.086765411258 -489.855278648450 -0.000788054977 -489.855366520866 -0.000087872417 -489.855378709341 -0.000012188474 -489.855379305359 -0.000000596019 -489.855379346223 -0.000000040864 -489.855379349586 -0.000000003363 -489.855379349833 -0.000000000247 -489.855379349851 -0.000000000018 -489.855379349858 -0.000000000007 -489.855379350 15 4.703096347303e+02 -2.568035311304e+03 8.897591570615e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942777. IVT= 87902 IEndB= 87902 NGot= 402653184 MDV= 338431808 LenX= 338431808 LenY= 338408867 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.25527283e-01 8.14226786e-01 -1.15640000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017268812 0.002113600 0.006604119 0.003158318 -0.015477532 0.006687906 -0.003993580 0.002001729 -0.022630045 0.000125006 -0.012184923 0.069217811 0.003993317 0.002183946 -0.000191756 -0.015510607 -0.004127939 0.012158738 0.008836877 0.005733746 -0.006678332 0.000440915 0.009612545 0.014731333 -0.002949833 0.004848835 -0.019519364 -0.009401895 0.009655821 -0.054936117 -0.009286355 0.005581715 -0.007845848 -0.008111014 -0.008801670 0.005460270 0.007681009 0.003947345 -0.012640516 0.003393678 0.000629906 0.001854299 -0.003290413 0.002637753 0.001834973 -0.000659694 -0.004550326 -0.001374921 0.001158516 -0.001258677 -0.000895519 0.003950700 -0.000050128 -0.002145949 -0.002918854 0.002307918 -0.005365843 -0.001160324 -0.000112225 0.004192180 0.003752638 0.000138562 0.004709154 0.001633313 -0.002728909 0.001774885 0.002140543 0.000327538 0.007137123 0.000045987 0.000896188 0.002475727 -0.004050103 -0.000543904 -0.002635033 0.003753045 -0.002780913 -0.001979277 0.069217811 0.012147250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -489.866739628991 -489.866863510283 -0.000123881292 -489.866863300412 0.000000209872 -489.866863624744 -0.000000324332 -489.866863719626 -0.000000094882 -489.866863722272 -0.000000002646 -489.866863722584 -0.000000000312 -489.866863722642 -0.000000000057 -489.866863722649 -0.000000000007 -489.866863723 9 4.697315257162e+02 -2.535702468887e+03 8.739912230321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942777. IVT= 87902 IEndB= 87902 NGot= 402653184 MDV= 338431808 LenX= 338431808 LenY= 338408867 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816820 -18.774237 -10.041569 -10.002065 -9.977942 -9.967087 -9.925588 -9.905699 -9.900714 -9.896348 -1.015068 -0.942777 -0.794741 -0.749717 -0.730849 -0.712739 -0.670009 -0.644588 -0.613204 -0.581413 -0.545811 -0.486244 -0.456969 -0.446319 -0.438996 -0.427854 -0.415357 -0.409432 -0.386805 -0.372327 -0.367179 -0.356983 -0.354298 -0.343876 -0.341653 -0.333176 -0.328620 -0.324264 -0.313173 -0.302804 -0.278185 -0.252137 -0.250208 -0.245686 -0.240862 -0.234460 -0.073962 -0.059796 -0.058167 0.019484 0.028200 0.034916 0.044870 0.058299 0.061083 0.074300 0.090064 0.096470 0.102421 0.113327 0.118363 0.121432 0.128237 0.139048 0.143236 0.154499 0.157790 0.161082 0.166904 0.169157 0.178589 0.184061 0.185763 0.192778 0.199644 0.207287 0.221687 0.235913 0.256363 0.266179 0.269237 0.277718 0.285246 0.299327 0.317302 0.325451 0.330265 0.343768 0.355175 0.369710 0.375643 0.393400 0.399115 0.401951 0.416564 0.433446 0.439645 0.447019 0.456259 0.465989 0.482863 0.491349 0.499392 0.508831 0.526959 0.563970 0.607006 0.621452 0.639878 0.660572 0.723783 0.837199 0.851057 0.852924 0.868758 0.886065 0.901419 0.950548 0.967036 0.988512 1.026811 1.043855 1.063317 1.073444 1.084337 1.096703 1.107106 1.128720 1.147159 1.152167 1.177854 1.203867 1.222573 1.275685 1.307370 1.352402 1.680380 1.738948 6.654287 6.979374 22.365297 22.434363 22.550227 22.562126 22.603007 22.617318 22.633391 22.638148 41.531297 41.533231 29.115514 29.116615 15.957636 15.962069 15.958604 15.957812 15.956465 15.955098 15.955210 15.957659 2.477441 2.777535 1.154328 1.011010 0.931352 1.357557 1.107192 1.352609 1.540138 1.363689 1.605951 1.430870 1.363707 1.118998 1.279219 1.080398 1.564180 1.291636 1.346790 1.251263 1.331074 1.113700 1.078280 1.344254 1.132006 1.163219 1.281633 1.238087 1.223665 1.922720 2.080880 1.042362 0.832281 0.800075 0.972632 2.010354 1.465956 2.022637 1.568951 0.860444 0.599542 0.822015 0.900042 0.403264 0.333651 0.814202 1.016755 1.054371 1.059234 1.097873 1.112491 1.286600 1.297898 1.577251 1.181132 0.939679 1.158281 1.236725 1.143513 1.112876 1.165310 1.094639 1.249006 1.193712 1.594631 1.424291 1.394948 1.190711 1.623771 1.464577 1.450505 1.787454 1.310579 1.478834 1.334147 1.345894 1.277316 1.936593 2.251330 1.828352 2.659269 1.508042 2.177424 1.758217 1.539001 1.616628 1.546590 2.167891 1.418826 1.672686 1.355894 1.554344 2.728870 1.553967 1.534885 1.776375 1.939991 1.990060 2.137742 2.475086 2.751424 2.541755 2.855068 2.852629 2.905603 3.001101 2.876085 3.106053 3.138143 2.992381 2.740918 2.626347 2.799320 2.646306 2.622911 2.647710 2.734401 2.610912 2.738741 2.676856 2.828452 2.916785 2.642896 2.871257 2.760174 2.856018 5.194822 5.357602 3.139817 3.264267 57.405213 57.410268 57.405716 57.404811 57.384931 57.369966 57.387790 57.386088 105.845659 105.842642 4.697315257162D+02 PT2290.700S Fri Jan 5 05:45:42 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O C C C C C C C C H H H H H H H H H H H H H H 0.027307 0.038354 -0.294522 -0.213707 0.403730 -0.503262 -0.737769 -0.752510 -0.714706 0.292490 -0.491184 -0.682704 0.370280 0.236168 0.237297 0.236795 0.271913 0.251674 0.230280 0.310985 0.301991 0.232393 0.247657 0.246319 0.228865 0.225866 0.00000 -9.96709 -9.92559 -9.90570 -9.90071 -9.89635 -1.01507 -0.94278 -0.79474 -0.74972 -0.73085 -0.71274 -0.67001 -0.64459 -0.61320 -0.58141 -0.54581 -0.48624 -0.45697 -0.44632 -0.43900 -0.42785 -0.41536 -0.40943 -0.38681 -0.37233 -0.36718 -0.35698 -0.35430 -0.34388 -0.34165 -0.33318 -0.32862 -0.32426 -0.31317 -0.30280 -0.27819 -0.25214 -0.25021 -0.24569 -0.24086 -0.23446 -0.07396 -0.05980 -0.05817 0.01948 0.02820 0.03492 0.04487 0.05830 0.06108 0.07430 0.09006 0.09647 0.10242 0.11333 0.11836 0.12143 0.12824 0.13905 0.14324 0.15450 0.15779 0.16108 0.16690 0.16916 0.17859 0.18406 0.18576 0.19278 0.19964 0.20729 0.22169 0.23591 0.25636 0.26618 0.26924 0.27772 0.28525 0.29933 0.31730 0.32545 0.33026 0.34377 0.35518 0.36971 0.37564 0.39340 0.39912 0.40195 0.41656 0.43345 0.43964 0.44702 0.45626 0.46599 0.48286 0.49135 0.49939 0.50883 0.52696 0.56397 0.60701 0.62145 0.63988 0.66057 0.72378 0.83720 0.85106 0.85292 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21451 0.77050 1.01525 1.32838 1.30723 0.25919 0.51436 0.50356 0.02201 0.03455 0.03178 1.21429 0.76966 1.34130 1.01912 1.28928 0.52469 0.26285 0.48769 0.02707 0.01984 0.02326 1.13245 0.85922 0.94878 0.92532 1.01632 1.20078 1.18387 0.23170 0.42014 0.38659 1.13253 0.85914 0.97476 0.86463 1.27220 1.05438 1.05183 0.42888 0.38539 0.22208 1.17464 0.81386 0.75417 0.46195 0.69012 0.85996 0.90125 0.01735 -0.00441 -0.03303 1.17456 0.81393 0.72658 0.76968 0.74199 0.86640 0.91927 0.13597 0.09192 0.22103 1.17420 0.81425 0.72379 0.71530 0.92868 0.92230 0.87472 0.19787 0.21298 0.14990 1.17420 0.81427 0.72289 0.72157 0.93480 0.88667 0.90520 0.20564 0.17161 0.17793 1.17443 0.81413 0.72467 0.82321 0.96508 0.74870 0.88128 0.29515 0.10990 0.15524 1.17471 0.81396 0.81278 0.24938 0.85405 0.72283 0.84104 0.04393 0.12509 0.06394 1.17424 0.81422 0.72592 0.64671 0.85929 0.91371 0.91176 0.11071 0.16198 0.16958 1.17423 0.81443 0.72483 0.68399 0.89626 0.89537 0.91852 0.18625 0.17937 0.18529 0.50393 0.12438 0.50598 0.25785 0.50888 0.25704 0.51075 0.25509 0.50704 0.22445 0.50688 0.24634 0.50796 0.26710 0.50805 0.18254 0.50595 0.19196 0.50562 0.25191 0.50762 0.24938 0.50804 0.25312 0.51043 0.27121 0.50939 0.26367 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O C C C C C C C C H H H H H H H H H H H H H H -0.001318 0.020957 -0.305163 -0.245813 0.364143 -0.461321 -0.713996 -0.714781 -0.691796 0.298305 -0.488128 -0.658541 0.371689 0.236172 0.234085 0.234166 0.268507 0.246776 0.224931 0.309409 0.302095 0.242474 0.243002 0.238841 0.218360 0.226946 0.00000 -9.79651626e-01 9.66390016e-01 -1.19397828e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4900 2.4563 -3.0348 4.6307 -92.9312 -93.3865 -95.0018 4.3175 -0.5693 1.6343 0.8420 0.3867 -1.2286 4.3175 -0.5693 1.6343 -183.7810 86.3728 -42.7384 -56.0373 31.9187 -26.9032 -41.0363 22.7578 -8.9835 -3.0943 -2882.4635 -1492.5207 -526.9904 107.3952 -106.5775 79.9336 -21.7060 -122.7789 10.2268 -749.8258 -578.9862 -336.6377 6.6657 -27.0425 21.6841 0 -489.8668637 4.782E-9 1.207E-5 0.625975,0.2874655,-0.9134405,3.2099269,-0.4232492,1.2150841 C01 [X(C8H14Br2O2)] -0.9796516 0.96639 -1.1939783 @ -0.000007888 0.000013105 -0.000001763 0.000001571 0.000010435 0.000001832 -0.000011250 -0.000009272 -0.000009272 -0.000014905 -0.000011537 0.000007095 0.000016746 0.000009025 -0.000016445 -0.000017890 0.000001715 0.000015801 0.000014657 -0.000004966 0.000026445 0.000021068 -0.000032670 -0.000013444 0.000002961 -0.000011785 0.000021957 0.000028711 0.000027849 -0.000008609 -0.000030870 0.000005548 0.000008428 0.000026132 0.000001023 -0.000021976 -0.000003067 0.000007454 -0.000004658 0.000005513 0.000002278 -0.000001369 -0.000005114 0.000007403 -0.000001388 0.000001453 -0.000011581 -0.000003373 -0.000003430 0.000002209 0.000012293 -0.000003237 0.000015688 0.000003252 -0.000016387 0.000004655 0.000000089 0.000001971 -0.000002212 -0.000007824 0.000004680 0.000005315 -0.000005371 0.000008109 -0.000008191 0.000000184 -0.000001786 -0.000010125 -0.000005762 -0.000014261 0.000002168 0.000005862 -0.000006906 -0.000004570 -0.000005012 0.000003421 -0.000008959 0.000003026 287.8923999999999 AuxInfo=1/0/N:12,7,8,11,9,6,10,5,2,1,4,3/E:(2,3)/CRV:7.3,11.1/rA:26BrBrOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s2s6;s3s4;s10;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000229693 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.8923999999999 0 1 AuxInfo=1/0/N:12,7,8,11,9,6,10,5,2,1,4,3/E:(2,3)/CRV:7.3,11.1/rA:26BrBrOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s2s6;s3s4;s10;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9055.inp" -scrdir="/scratch/" chk=000229693-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229693 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 79 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000246 0.000060 0.099727 0.027627 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.355629e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.1128492554 150 334 150 46 46 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:12,7,8,11,9,6,10,5,2,1,4,3/E:(2,3)/CRV:7.3,11.1/rA:26BrBrOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s2s6;s3s4;s10;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739483 0.000000 4.331861 4.644181 0.000000 4.734495 4.697358 2.349550 0.000000 2.967809 4.380884 1.534137 2.924240 0.000000 2.045912 2.956622 2.479305 3.036344 1.566792 0.000000 3.463276 5.051514 2.390495 4.367807 1.536362 2.599492 0.000000 3.341543 5.514257 2.505588 3.051741 1.539905 2.589698 2.545821 0.000000 2.926484 2.019628 2.948813 3.835927 2.583438 1.527238 3.062579 3.953007 0.000000 4.993147 4.842480 1.405111 1.251269 2.562961 3.079246 3.741439 3.053627 3.611057 0.000000 6.445405 5.830754 2.393234 2.474890 3.854960 4.468956 4.722905 4.373074 4.683240 1.521874 0.000000 7.368579 6.272170 3.749514 2.906483 5.095947 5.409985 6.134174 5.501665 5.570122 2.549177 1.540009 0.000000 2.533718 2.980954 2.760807 2.366898 2.191385 1.099997 3.531805 2.773165 2.189291 2.826790 4.276202 4.955069 0.000000 2.994408 5.245963 3.381600 5.098687 2.177329 2.858887 1.102912 2.863921 3.398926 4.657139 5.757798 7.124141 3.852544 0.000000 4.410680 6.080051 2.648023 4.714596 2.170014 3.542846 1.102734 2.717095 4.076320 3.961141 4.731018 6.225821 4.346920 1.792830 0.000000 3.932357 4.738061 2.574129 4.723658 2.195795 2.875041 1.103007 3.507040 2.747912 3.948295 4.727435 6.124432 3.863263 1.795262 1.783623 0.000000 3.553439 5.456401 2.869772 2.472667 2.201362 2.764318 3.511532 1.100714 4.209484 2.905139 4.293871 5.160864 2.495572 3.839562 3.761969 4.367113 0.000000 2.972063 5.854723 3.457003 4.040915 2.175514 2.954282 2.752003 1.102406 4.346305 4.123151 5.461882 6.592476 3.272157 2.628684 2.968427 3.806322 1.790834 0.000000 4.390010 6.416057 2.645032 3.417922 2.169055 3.523602 2.807942 1.104492 4.735966 3.180796 4.218836 5.436463 3.724906 3.283702 2.527815 3.764865 1.796060 1.788003 0.000000 2.985378 2.541722 3.578545 4.830917 3.016222 2.204095 2.953656 4.414945 1.098892 4.491991 5.497483 6.505198 3.097362 3.061576 4.008718 2.453434 4.870747 4.615129 5.158818 0.000000 3.922132 2.537285 2.493833 3.572582 2.737529 2.169981 3.201528 4.188385 1.101780 3.080587 3.876826 4.772007 2.646019 3.836341 4.042276 2.701499 4.444240 4.797492 4.778299 1.810182 0.000000 6.931460 6.775658 2.749862 3.056055 4.139741 5.060930 4.865431 4.396704 5.444506 2.129435 1.108860 2.190034 4.940133 5.909548 4.622429 4.995501 4.402565 5.474228 3.967455 6.172042 4.695380 0.000000 6.603080 5.678813 2.483224 3.257918 4.007091 4.585854 4.586829 4.836358 4.470660 2.146798 1.104927 2.205697 4.598575 5.660719 4.620451 4.344301 4.948272 5.870025 4.707860 5.157361 3.509773 1.764530 0.000000 7.439333 6.655243 4.132910 2.729287 5.302340 5.610347 6.496557 5.417743 6.019483 2.780607 2.189916 1.102806 4.998740 7.421869 6.569801 6.656039 4.894233 6.488898 5.348735 7.010488 5.369490 2.569638 3.118405 0.000000 8.395865 7.192619 4.559567 3.981696 5.994664 6.408928 6.894581 6.411877 6.472455 3.499049 2.183628 1.103963 6.021439 7.932228 6.879214 6.814467 6.138121 7.512389 6.221790 7.349462 5.587170 2.506511 2.563150 1.792943 0.000000 7.225111 5.612117 4.013287 3.042928 5.269321 5.270343 6.345599 5.854954 5.226786 2.856570 2.195015 1.103856 4.756810 7.287726 6.612813 6.227793 5.474137 6.904310 5.979736 6.200346 4.428404 3.112135 2.556989 1.779462 1.789551 0.000000 C8H14Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.8923999999999 AuxInfo=1/0/N:12,7,8,11,9,6,10,5,2,1,4,3/E:(2,3)/CRV:7.3,11.1/rA:26BrBrOO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s2s6;s3s4;s10;s11;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5202174 0.3332310 0.2320184 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= 4851 NPrTT= 23269 LenC2= 4711 LenP2D= 16008. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 150 RedAO= T EigKep= 3.68D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -489.570162819777 -489.526636657560 0.043526162217 -489.724921386987 -0.198284729427 -489.162302930701 0.562618456285 -489.821218256832 -0.658915326130 -489.865104191050 -0.043885934218 -489.866672109479 -0.001567918429 -489.866839052943 -0.000166943464 -489.866848539515 -0.000009486572 -489.866848743791 -0.000000204276 -489.866848769553 -0.000000025761 -489.866848771271 -0.000000001718 -489.866848771480 -0.000000000209 -489.866848771507 -0.000000000027 -489.866848771508 -0.000000000001 -489.866848772 15 4.697316105605e+02 -2.535702603131e+03 8.739912945440e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943025. IVT= 88150 IEndB= 88150 NGot= 939524096 MDV= 875302472 LenX= 875302472 LenY= 875279531 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523682 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862677. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.91D-15 1.23D-09 XBig12= 1.60D+02 4.32D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.91D-15 1.23D-09 XBig12= 5.80D+01 1.98D+00. 78 vectors produced by pass 2 Test12= 5.91D-15 1.23D-09 XBig12= 9.74D-02 4.95D-02. 78 vectors produced by pass 3 Test12= 5.91D-15 1.23D-09 XBig12= 2.95D-05 5.50D-04. 42 vectors produced by pass 4 Test12= 5.91D-15 1.23D-09 XBig12= 3.34D-09 5.70D-06. 3 vectors produced by pass 5 Test12= 5.91D-15 1.23D-09 XBig12= 1.58D-13 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.130 -7.552 128.888 -7.740 -5.672 99.085 221.856 -12.287 194.957 -25.853 -16.688 184.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1173.600S Fri Jan 5 05:50:53 2018 -18.81683 -18.77424 -10.04157 -10.00206 -9.97793 -9.96708 -9.92559 -9.90570 -9.90071 -9.89635 -1.01507 -0.94278 -0.79473 -0.74972 -0.73085 -0.71274 -0.67000 -0.64459 -0.61321 -0.58141 -0.54581 -0.48624 -0.45697 -0.44632 -0.43899 -0.42785 -0.41536 -0.40943 -0.38680 -0.37233 -0.36718 -0.35699 -0.35430 -0.34388 -0.34165 -0.33318 -0.32862 -0.32426 -0.31317 -0.30280 -0.27819 -0.25214 -0.25021 -0.24569 -0.24086 -0.23446 -0.07396 -0.05979 -0.05816 0.01951 0.02823 0.03497 0.04487 0.05831 0.06112 0.07433 0.09006 0.09647 0.10243 0.11333 0.11837 0.12144 0.12823 0.13904 0.14324 0.15451 0.15779 0.16108 0.16690 0.16916 0.17859 0.18406 0.18576 0.19278 0.19965 0.20728 0.22170 0.23591 0.25637 0.26618 0.26923 0.27772 0.28526 0.29933 0.31730 0.32544 0.33026 0.34376 0.35517 0.36972 0.37565 0.39340 0.39912 0.40193 0.41657 0.43344 0.43967 0.44703 0.45628 0.46601 0.48288 0.49136 0.49940 0.50883 0.52696 0.56397 0.60700 0.62145 0.63988 0.66059 0.72379 0.83721 0.85106 0.85294 0.86877 0.88607 0.90141 0.95054 0.96703 0.98852 1.02681 1.04387 1.06332 1.07345 1.08433 1.09671 1.10711 1.12872 1.14714 1.15217 1.17786 1.20387 1.22257 1.27567 1.30738 1.35242 1.68038 1.73895 6.65430 6.97934 22.36530 22.43437 22.55023 22.56213 22.60301 22.61732 22.63340 22.63815 41.53129 41.53323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br O O C C C C C C C C H H H H H H H H H H H H H H -0.001394 0.020955 -0.305166 -0.245778 0.364116 -0.460952 -0.714217 -0.714755 -0.691842 0.298253 -0.488125 -0.658541 0.371597 0.236204 0.234120 0.234185 0.268513 0.246775 0.224934 0.309391 0.302109 0.242483 0.242993 0.238842 0.218355 0.226945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O C C C C C C C C -0.001394 0.020955 -0.305166 -0.245778 0.364116 -0.089355 -0.009708 0.025467 -0.080342 0.298253 -0.002649 0.025601 0.00000 -1.23486385e+00 -7.42886965e-01 1.11481976e+00 1.46130014e+02 -7.55165885e+00 1.28888029e+02 -7.73961346e+00 -5.67175580e+00 9.90851403e+01 -12.1462 -9.0813 -2.1316 0.0005 0.0005 0.0007 25.2594 38.1977 44.9332 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2084 38.0914 44.8804 72.3898 87.4926 132.0944 138.3919 162.6418 195.0764 202.9413 211.5781 218.4595 245.2906 268.2247 294.0111 313.6271 344.0042 410.2258 454.8547 494.5018 544.7263 603.0110 642.7263 659.8109 729.4923 792.1210 803.0137 848.7541 883.7663 938.1645 954.6266 1000.0034 1013.1992 1063.1428 1065.6128 1083.3019 1098.5914 1122.5526 1148.4434 1170.5104 1227.3687 1232.0512 1242.5627 1270.2340 1332.9182 1334.5518 1381.7885 1397.2013 1398.5191 1428.8276 1444.4187 1455.7882 1467.9652 1472.1857 1475.1270 1483.6996 1489.3288 1640.7921 2990.8720 2999.9606 3002.2849 3004.5739 3053.2855 3053.6141 3096.1639 3098.9138 3102.9334 3103.8778 3106.8134 3109.9324 3124.4495 3142.6427 3.7099 5.4987 3.8620 3.2353 10.2701 6.2405 3.3614 2.4358 1.1920 1.4478 3.7898 1.7193 1.6127 2.4869 3.2912 4.1819 3.4546 3.0093 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