Gaussian 09 GINC-KIMIK2030 CBGUSER 000230400 EM64L-G09RevD.01 4-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 227.83889999999997 0 1 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(4,5)/CRV:3.3,7.1/rA:11BrBrOO1CCC3HHHH/rB:;;;;s1s2s5;s3s4s5;s5;s5;s6;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12372.inp" -scrdir="/scratch/" chk=000230400.chk nprocshared=4 mem=7GB #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 000230400 1 2 3 4 5 6 7 8 9 10 11 79 79 16 16 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 5 5 5 5 6 6 6 7 11 7 6 7 8 9 10 1.9553 1.9536 1.3727 0.9973 1.2056 1.5151 1.5052 1.1191 1.1196 1.1178 estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 7 7 8 1 1 1 2 2 5 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 7 8 9 8 9 9 2 5 10 5 10 10 4 5 5 112.8004 110.9079 111.1027 111.7923 108.421 110.2542 104.1183 109.0214 110.7578 106.8074 110.4658 107.517 112.1233 120.8756 109.2713 129.833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 5 1 2 10 1 2 10 1 2 10 3 4 3 4 3 4 -1.1163 -179.6362 67.3463 -171.7578 -51.8557 -171.9888 -51.0929 68.8092 -56.1476 64.7484 -175.3496 -147.8851 33.7692 89.8746 -88.4711 -23.5127 158.1416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 11 11 11 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= 1176 NPrTT= 5589 LenC2= 1168 LenP2D= 4450. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 80 RedAO= T EigKep= 5.28D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00531 0.02059 0.03918 0.04582 0.05111 0.05982 0.07705 0.09175 0.13082 0.14308 0.15900 0.15945 0.18744 0.20444 0.22944 0.23393 0.24140 0.26333 0.31122 0.31571 0.31759 0.31861 0.33449 0.44223 0.48282 0.91310 RFO step: Lambda=-7.56501702D-08. 1 2 0.00119733 0.00000090 0.00000077 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3.80712 3.80576 2.63506 1.88246 2.35982 2.89001 2.88064 2.09469 2.08087 2.07529 1.91537 1.94275 1.90068 1.95188 1.86726 1.92634 1.87134 1.93489 1.93198 1.83889 1.92209 1.85948 1.97410 2.14994 1.93059 2.20195 0.00606 -3.09730 1.26913 -2.86822 -0.78987 -2.95959 -0.81375 1.26460 -0.89464 1.25119 -2.95365 -2.69891 0.48233 1.50970 -1.59225 -0.52073 2.66050 -0.00001 0.00003 0.00014 0.00004 -0.00009 -0.00004 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00006 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00019 0.00044 0.00002 -0.00006 -0.00019 0.00001 0.00006 -0.00003 -0.00004 -0.00025 0.00023 0.00000 -0.00005 -0.00024 -0.00007 0.00013 -0.00008 0.00012 -0.00022 -0.00022 -0.00013 0.00052 -0.00006 -0.00028 0.00035 0.00015 0.00011 -0.00001 -0.00018 -0.00015 -0.00017 -0.00034 -0.00031 -0.00005 -0.00022 -0.00019 -0.00181 -0.00184 -0.00179 -0.00182 -0.00176 -0.00180 -0.00006 0.00013 0.00008 0.00005 -0.00010 -0.00001 -0.00002 -0.00003 0.00001 0.00000 0.00005 0.00001 0.00012 -0.00009 0.00007 -0.00007 -0.00003 0.00000 0.00007 0.00012 0.00002 -0.00009 -0.00012 -0.00019 0.00006 0.00013 -0.00011 -0.00001 0.00000 0.00006 -0.00011 0.00017 0.00023 0.00005 0.00015 0.00021 0.00003 -0.00027 -0.00017 -0.00047 -0.00036 -0.00043 -0.00032 -0.00002 0.00032 0.00052 0.00008 -0.00016 -0.00020 -0.00001 0.00003 -0.00002 -0.00004 -0.00019 0.00024 0.00012 -0.00015 -0.00017 -0.00014 0.00010 -0.00009 0.00019 -0.00010 -0.00019 -0.00022 0.00039 -0.00026 -0.00022 0.00048 0.00005 0.00010 -0.00001 -0.00012 -0.00027 0.00000 -0.00011 -0.00026 0.00010 -0.00001 -0.00016 -0.00208 -0.00200 -0.00225 -0.00218 -0.00220 -0.00212 3.80710 3.80608 2.63558 1.88254 2.35966 2.88980 2.88063 2.09473 2.08085 2.07526 1.91518 1.94299 1.90080 1.95173 1.86709 1.92620 1.87144 1.93480 1.93217 1.83879 1.92190 1.85926 1.97449 2.14968 1.93037 2.20243 0.00610 -3.09719 1.26913 -2.86834 -0.79014 -2.95959 -0.81387 1.26433 -0.89454 1.25118 -2.95380 -2.70099 0.48033 1.50745 -1.59442 -0.52293 2.65838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000032 0.003474 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.011652e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 5 5 5 5 6 6 6 7 11 7 6 7 8 9 10 2.0146 2.0139 1.3944 0.9962 1.2488 1.5293 1.5244 1.1085 1.1011 1.0982 -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 = 0.0|-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 7 6 6 6 7 7 8 1 1 1 2 2 5 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 7 8 9 8 9 9 2 5 10 5 10 10 4 5 5 109.7426 111.3114 108.9011 111.8342 106.9862 110.3712 107.22 110.861 110.6941 105.3604 110.1277 106.5404 113.1076 123.1823 110.6148 126.1622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 11 11 7 7 7 8 8 8 9 9 9 6 6 8 8 9 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 5 1 2 10 1 2 10 1 2 10 3 4 3 4 3 0.3469 -177.4619 72.7159 -164.3369 -45.2563 -169.5719 -46.6246 72.456 -51.2592 71.688 -169.2314 -154.6359 27.6356 86.4995 -91.229 -29.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.83889999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(4,5)/CRV:3.3,7.1/rA:11BrBrOO1CCC3HHHH/rB:;;;;s1s2s5;s3s4s5;s5;s5;s6;s3;/rC:;;;;;;;;;;; 0.000000 3.182708 0.000000 4.122759 5.181261 0.000000 3.609789 4.803239 2.244193 0.000000 2.866842 2.860419 2.348168 2.458487 0.000000 1.955300 1.953586 3.610255 2.936679 1.515131 0.000000 3.297930 4.231235 1.372694 1.205630 1.505233 2.487792 0.000000 3.876980 2.967395 2.853978 2.975701 1.119077 2.183779 2.140708 0.000000 3.031553 3.104764 2.406117 3.296738 1.119648 2.192897 2.164766 1.765560 0.000000 2.517264 2.525963 4.036528 2.705042 2.195609 1.117790 2.714373 2.617560 3.135252 0.000000 4.740251 6.082555 0.997288 2.380740 3.250546 4.395280 1.984915 3.726747 3.391137 4.669195 0.000000 1.4158579 0.7103513 0.5179013 -1.05579 -0.96843 -0.82417 -0.74590 -0.72897 -0.61881 -0.55469 -0.48776 -0.46641 -0.43480 -0.41572 -0.39888 -0.38562 -0.35466 -0.34715 -0.29773 -0.28101 -0.26984 -0.26204 -0.25431 -0.25160 -0.08403 -0.05848 -0.04783 0.01838 0.02219 0.02677 0.04518 0.06440 0.06755 0.07233 0.10634 0.12835 0.14285 0.15835 0.16888 0.19743 0.23341 0.26313 0.29455 0.30667 0.34515 0.35716 0.36740 0.37537 0.39749 0.41595 0.43839 0.44465 0.45384 0.47026 0.49374 0.51981 0.59249 0.62987 0.64876 0.70188 0.76711 0.78987 0.82579 0.90201 0.91946 0.96375 1.04679 1.08342 1.25416 1.53268 1.66112 6.08179 7.11281 22.34655 22.47069 22.60321 41.43190 41.51271 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 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 -18.82366 -18.78655 -10.05900 -10.02034 -9.95385 -1.05579 -0.96843 -0.82417 -0.74590 -0.72897 -0.61881 -0.55469 -0.48776 -0.46641 -0.43480 -0.41572 -0.39888 -0.38562 -0.35466 -0.34715 -0.29773 -0.28101 -0.26984 -0.26204 -0.25431 -0.25160 -0.08403 -0.05848 -0.04783 0.01838 0.02219 0.02677 0.04518 0.06440 0.06755 0.07233 0.10634 0.12835 0.14285 0.15835 0.16888 0.19743 0.23341 0.26313 0.29455 0.30667 0.34515 0.35716 0.36740 0.37537 0.39749 0.41595 0.43839 0.44465 0.45384 0.47026 0.49374 0.51981 0.59249 0.62987 0.64876 0.70188 0.76711 0.78987 0.82579 0.90201 0.91946 0.96375 1.04679 1.08342 1.25416 1.53268 1.66112 6.08179 7.11281 22.34655 22.47069 22.60321 41.43190 41.51271 0.00001 0.00005 -0.00024 -0.00012 -0.00025 0.00338 -0.00318 0.27782 -0.39796 -0.28204 -0.17419 -0.14342 -0.01132 0.08090 -0.03422 -0.10476 0.02473 0.05420 0.03029 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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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21632 0.76567 1.36964 1.05154 1.23597 0.52950 0.25115 0.40624 0.02446 0.02304 0.02121 1.21620 0.76750 1.03501 1.25273 1.36916 0.24338 0.42662 0.52355 0.01865 0.01940 0.02328 1.13232 0.85942 0.95270 0.87405 1.02300 1.23827 1.20237 0.22917 0.47729 0.41903 1.13246 0.85921 0.97607 0.82917 1.26958 1.04210 1.09726 0.41082 0.29706 0.27691 1.17424 0.81418 0.72910 0.62208 0.83581 0.90201 0.95680 0.03201 0.15087 0.20908 1.17457 0.81407 0.72228 0.87944 0.80083 0.78726 0.93157 0.15036 0.15746 0.32253 1.17459 0.81401 0.81210 0.19400 0.87970 0.78619 0.79994 0.10708 0.13076 0.08796 0.49623 0.21890 0.49500 0.20384 0.49693 0.13250 0.46867 0.14655 1.6069 1.5134 0.3941 2.2423 -56.9016 -60.1827 -62.0175 -0.0491 3.2057 -2.4116 2.7990 -0.4821 -2.3169 -0.0491 3.2057 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0.4893696 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= 80 80 80 80 80 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1176 NPrTT= 5589 LenC2= 1167 LenP2D= 4434. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 80 RedAO= T EigKep= 5.55D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -293.450485435351 -293.412466414609 0.038019020741 -293.545212838155 -0.132746423545 -293.531389992807 0.013822845347 -293.583543206427 -0.052153213619 -293.597378968272 -0.013835761846 -293.597443111483 -0.000064143211 -293.597454197189 -0.000011085706 -293.597456168691 -0.000001971502 -293.597456205588 -0.000000036897 -293.597456212618 -0.000000007030 -293.597456212783 -0.000000000165 -293.597456212798 -0.000000000015 -293.597456212798 0.000000000000 -293.597456213 14 2.749240244707e+02 -1.187594776790e+03 3.641020762535e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191756. IVT= 38732 IEndB= 38732 NGot= 939524096 MDV= 934234945 LenX= 934234945 LenY= 934228104 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.32196867e-01 5.95434838e-01 1.55034848e-01 1 2 3 4 5 6 7 8 9 10 11 35 35 8 8 6 6 6 1 1 1 1 0.001902960 -0.019523526 0.009884409 -0.017581103 0.013369898 -0.001536219 0.014673537 0.010310982 0.024006495 0.005974491 -0.039780199 -0.057900473 -0.004839028 0.016454725 0.011587992 0.006653363 0.000663360 -0.022322544 -0.002375900 0.028995788 0.039424870 -0.000745374 -0.007723866 -0.001526332 0.001113257 -0.005610697 -0.009709764 -0.000866969 0.002676571 0.011281958 -0.003909236 0.000166964 -0.003190393 0.057900473 0.017891655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -293.605579487753 -293.605613351637 -0.000033863884 -293.605613076261 0.000000275376 -293.605613519305 -0.000000443043 -293.605613633093 -0.000000113788 -293.605613639336 -0.000000006244 -293.605613639475 -0.000000000139 -293.605613639501 -0.000000000025 -293.605613639503 -0.000000000003 -293.605613640 9 2.746180059190e+02 -1.178027235997e+03 3.595078412494e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6191756. IVT= 38732 IEndB= 38732 NGot= 939524096 MDV= 934234945 LenX= 934234945 LenY= 934228104 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= 3240 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 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 -18.835256 -18.792109 -10.066018 -10.025327 -9.957555 -1.042397 -0.963144 -0.809723 -0.741105 -0.727019 -0.620249 -0.556956 -0.483983 -0.462954 -0.439410 -0.406477 -0.398907 -0.383199 -0.355706 -0.350163 -0.300260 -0.277985 -0.269641 -0.261967 -0.256355 -0.254502 -0.099986 -0.072632 -0.061799 0.014161 0.024685 0.026701 0.041904 0.063553 0.065573 0.069366 0.103790 0.116641 0.139568 0.156820 0.171381 0.186667 0.226935 0.262118 0.290205 0.306655 0.337280 0.350457 0.363800 0.370725 0.390944 0.412924 0.438404 0.448335 0.457299 0.464934 0.477102 0.506081 0.571998 0.625851 0.637983 0.697661 0.762907 0.783010 0.820790 0.895787 0.917086 0.960865 1.059742 1.095387 1.239218 1.541920 1.649717 5.980331 6.818075 22.331708 22.459820 22.592705 41.425176 41.500996 29.116033 29.117100 15.958246 15.961384 15.955177 2.515508 2.851352 0.930652 0.564423 1.231916 1.589012 1.594317 1.422932 1.088198 2.218135 1.312158 1.483168 1.394491 1.839630 1.390366 2.379602 0.770960 1.018779 0.867748 1.952461 0.785252 1.524052 2.166158 1.355532 1.274847 0.330472 0.304610 0.606477 0.269859 0.355785 0.425638 1.168876 2.094187 1.225456 1.405348 1.527760 1.297349 1.804969 1.311149 1.305836 1.333815 1.679695 1.613079 2.008142 1.542677 1.448542 1.654494 1.061670 1.274753 1.139431 2.886284 1.257683 1.533368 2.748935 2.324913 2.467440 2.370976 2.651278 2.963955 2.735382 3.003914 2.980954 2.663521 2.658175 2.640207 2.669383 4.856262 5.181292 2.924553 3.181428 57.396919 57.393660 57.381204 105.855115 105.843061 2.746180059190D+02 PT326.600S Thu Jan 4 11:46:17 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C H H H H 0.105250 0.104519 -0.407609 -0.190660 -0.426169 -0.740360 0.213667 0.284867 0.301158 0.370563 0.384774 0.00000 -1.04240 -0.96314 -0.80972 -0.74110 -0.72702 -0.62025 -0.55696 -0.48398 -0.46295 -0.43941 -0.40648 -0.39891 -0.38320 -0.35571 -0.35016 -0.30026 -0.27799 -0.26964 -0.26197 -0.25635 -0.25450 -0.09999 -0.07263 -0.06180 0.01416 0.02468 0.02670 0.04190 0.06355 0.06557 0.06937 0.10379 0.11664 0.13957 0.15682 0.17138 0.18667 0.22693 0.26212 0.29021 0.30665 0.33728 0.35046 0.36380 0.37073 0.39094 0.41292 0.43840 0.44833 0.45730 0.46493 0.47710 0.50608 0.57200 0.62585 0.63798 0.69766 0.76291 0.78301 0.82079 0.89579 0.91709 0.96086 1.05974 1.09539 1.23922 1.54192 1.64972 5.98033 6.81807 22.33171 22.45982 22.59270 41.42518 41.50100 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 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 -18.83526 -18.79211 -10.06602 -10.02533 -9.95755 -1.04240 -0.96314 -0.80972 -0.74110 -0.72702 -0.62025 -0.55696 -0.48398 -0.46295 -0.43941 -0.40648 -0.39891 -0.38320 -0.35571 -0.35016 -0.30026 -0.27799 -0.26964 -0.26197 -0.25635 -0.25450 -0.09999 -0.07263 -0.06180 0.01416 0.02468 0.02670 0.04190 0.06355 0.06557 0.06937 0.10379 0.11664 0.13957 0.15682 0.17138 0.18667 0.22693 0.26212 0.29021 0.30665 0.33728 0.35046 0.36380 0.37073 0.39094 0.41292 0.43840 0.44833 0.45730 0.46493 0.47710 0.50608 0.57200 0.62585 0.63798 0.69766 0.76291 0.78301 0.82079 0.89579 0.91709 0.96086 1.05974 1.09539 1.23922 1.54192 1.64972 5.98033 6.81807 22.33171 22.45982 22.59270 41.42518 41.50100 -0.00002 0.00004 -0.00018 -0.00011 -0.00023 0.00267 0.00398 0.26967 -0.40196 -0.29695 -0.17558 0.12809 -0.02425 0.07857 -0.01770 -0.09778 0.00807 0.02917 0.02923 -0.05289 -0.00290 0.00481 -0.00293 -0.00337 -0.00302 -0.01336 -0.09663 0.05729 0.13648 -0.01755 -0.02363 0.04229 -0.02148 -0.02266 0.05465 -0.03287 0.03149 -0.00036 -0.03704 -0.00282 0.01787 0.01073 -0.03429 -0.02857 0.05264 -0.04189 -0.04683 -0.03166 0.12063 0.05513 0.06826 -0.05172 0.00089 0.02953 -0.01080 0.01728 -0.01648 0.01604 -0.03054 -0.03890 -0.06849 -0.00059 0.01698 0.04887 -0.04814 -0.04951 -0.08712 -0.01941 -0.05582 0.00443 0.00263 0.00609 -0.01517 -1.64826 1.44431 0.02600 0.01249 0.00980 0.00114 -0.00646 -0.00012 0.00011 0.00005 0.00200 0.00060 0.00000 -0.00157 0.14530 -0.25932 -0.19619 -0.14520 0.11962 -0.02217 0.08994 -0.01407 -0.13152 0.01022 0.03006 0.04701 -0.08573 -0.00655 0.02917 -0.02374 0.00531 -0.00399 -0.03190 -0.24287 0.10289 0.40947 -0.05148 -0.03846 0.12582 -0.08547 -0.07553 0.19628 -0.22036 0.18434 0.09412 0.03267 -0.09237 0.15048 0.01250 -0.11216 -0.14194 0.13153 -0.47194 -0.67073 0.18538 0.68070 0.42406 0.53477 -0.14928 0.07034 -0.12072 0.09632 -0.14712 0.10398 0.33223 0.07577 -0.00135 0.09239 -0.19382 0.19311 0.33250 -0.23163 -0.28834 -0.35255 0.06006 0.00297 -0.09517 0.09778 -0.03868 0.20196 2.55111 -2.31737 -0.05888 -0.09424 0.00293 -0.00008 -0.01124 -0.00003 0.00003 -0.00024 0.00011 -0.00001 0.00103 -0.00025 0.00841 -0.01401 0.00646 0.00902 -0.00301 -0.01067 -0.05579 0.00221 -0.04308 0.03863 -0.10601 0.04674 0.03583 0.05079 0.42927 -0.12390 0.13670 0.12905 0.50098 0.04029 0.02568 0.10042 -0.08122 -0.00409 -0.01537 -0.07765 0.07151 -0.11360 -0.10924 -0.04437 -0.06602 -0.01380 0.02457 -0.02324 0.05450 0.02780 -0.00221 0.12962 0.06491 0.10011 -0.06360 0.06027 0.01703 -0.17055 -0.08575 0.36883 -0.68922 -0.53567 -0.17768 -0.63093 0.09770 0.06014 0.19509 0.36256 -0.13763 0.00112 0.19457 -0.01062 -0.12452 -0.11107 -0.00621 -0.02688 -0.01230 0.01160 -0.02585 0.03313 -0.06125 -0.01689 0.00854 -0.00939 -0.00027 -0.00063 -0.00470 -0.00004 0.00002 -0.00009 0.00050 -0.00018 0.00176 0.00100 0.06266 -0.04001 -0.01894 0.04442 -0.06151 0.05342 -0.11363 0.00842 0.25114 0.03652 -0.06572 -0.15153 0.26021 -0.01975 0.07451 -0.14769 0.32380 -0.01957 -0.22098 -0.31991 0.12700 0.26055 -0.00712 0.07647 -0.13526 0.00245 0.03400 0.13157 -0.15498 -0.04665 0.06072 0.01159 0.03996 -0.01590 -0.03717 0.00296 0.14932 0.04265 -0.02292 0.10175 0.02801 -0.28362 -0.01345 -0.32654 0.54167 -0.43680 -0.32597 0.13575 -0.41835 0.27831 0.65535 -0.04374 -0.05711 0.02879 -0.06668 0.02447 0.15615 -0.09372 -0.15210 -0.33473 -0.00029 -0.03485 0.00115 0.15259 0.00158 0.03289 -0.05920 0.08501 -0.00096 -0.02181 0.01624 0.00140 -0.00391 0.00001 0.00001 0.00008 -0.00028 0.00005 -0.00052 -0.00077 -0.03723 0.02674 0.01645 -0.03425 0.06775 0.01724 0.02437 -0.04634 -0.13213 0.07587 0.10220 0.06613 -0.20679 -0.02671 -0.11404 -0.15228 0.55766 0.08594 -0.07266 0.18000 -0.08489 -0.20862 -0.01960 -0.12382 -0.03891 -0.05818 0.09876 0.06746 0.10028 0.03708 -0.06841 -0.01492 0.02687 -0.10838 -0.00296 -0.02846 -0.02683 0.00732 0.01085 -0.00343 -0.18713 0.17494 -0.04650 0.23620 -0.38216 -0.65021 0.09398 -0.81442 -0.06143 0.26370 0.28092 0.03853 0.00288 0.05999 0.10317 -0.04276 -0.05701 0.07375 0.08525 0.19174 0.05319 0.02702 0.03031 -0.04870 -0.00810 -0.01282 0.03206 -0.04780 0.00041 0.01332 -0.00640 -0.00090 0.00137 0.00008 -0.00006 0.00035 0.00014 -0.00017 -0.00070 0.00277 -0.00054 -0.00474 0.00222 0.00026 -0.00011 -0.00041 -0.01072 -0.00964 -0.01546 0.00167 -0.03073 0.01653 0.01045 0.02818 0.19384 -0.06325 0.06741 0.06465 0.23776 0.04711 0.00917 0.12710 -0.15880 -0.03445 -0.04013 -0.08939 0.17258 -0.26816 -0.22132 -0.13627 -0.03495 0.03148 -0.06913 -0.04267 0.18622 0.06550 0.09261 -0.09744 -0.15313 0.18001 -0.18660 -0.22683 0.38661 0.38007 -0.15654 -0.48573 1.21086 0.95542 0.35683 1.07448 -0.00847 0.07035 -0.35535 -0.59481 0.23285 0.00101 -0.23884 -0.24029 0.17849 0.08504 -0.02796 -0.04841 0.11708 0.08179 0.03369 -0.08228 0.02991 -0.24210 -0.01194 0.00143 0.01421 0.00086 0.00924 0.00004 0.00004 -0.00018 0.00112 0.00045 -0.00214 -0.00016 -0.00466 -0.00623 -0.00466 -0.00584 0.00076 0.00642 -0.01783 0.00102 0.05076 0.00740 -0.01869 -0.04434 0.07587 -0.00718 0.03860 -0.08056 0.15310 -0.00930 -0.11243 -0.34364 0.14075 0.35574 -0.02625 0.17887 -0.23361 -0.00339 0.04462 0.32548 -0.36213 0.02454 0.10269 0.04427 -0.09244 -0.01983 -0.05185 -0.13527 -0.03644 0.16042 -0.48168 -0.64936 -0.00153 0.99749 0.29607 0.84026 -1.06003 0.71678 0.58986 -0.31516 0.68524 -0.44643 -0.99373 0.04024 0.04574 -0.20008 0.07181 0.03226 -0.01019 0.05043 -0.11772 -0.00432 -0.12599 -0.09345 -0.00860 -0.03018 -0.03140 0.02992 0.88985 -0.69792 -0.02363 -0.05192 -0.00521 -0.00400 -0.00120 0.00015 -0.00009 -0.00012 -0.00085 -0.00024 -0.00041 0.00145 0.00716 0.00210 0.00308 0.00349 0.00079 -0.00065 0.00023 -0.00641 -0.02697 0.01408 0.02336 0.01802 -0.06293 -0.00957 -0.05683 -0.07114 0.26165 0.03887 -0.03052 0.18849 -0.10811 -0.27956 -0.06855 -0.20727 -0.04374 -0.09617 0.20036 0.10889 0.23097 -0.08271 -0.16622 0.05480 0.08933 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0.09285 -0.74235 0.08677 -0.07445 -0.33410 -0.50372 -0.44881 0.34421 0.32978 0.19875 -0.50199 -0.02266 -0.20021 0.09218 -0.31801 0.30208 0.50562 -0.16263 -0.46568 0.46524 -0.17654 -0.02102 -0.11155 0.13014 0.14160 -0.12183 0.31331 0.22915 -0.02527 0.14149 -0.42201 -0.07904 -1.61594 0.07864 -1.39547 -0.15298 0.11517 -0.36528 -0.20257 -0.72544 0.25631 0.31387 -0.23682 -0.11133 -0.00038 -0.04723 -0.06345 -0.00745 0.00231 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21736 0.76662 1.36236 1.04613 1.23674 0.53364 0.26943 0.42246 0.02468 0.02147 0.02168 1.21741 0.76774 1.04841 1.22704 1.36963 0.27508 0.42086 0.53821 0.01778 0.01957 0.02361 1.13238 0.85936 0.95672 0.88625 1.00988 1.23646 1.19670 0.21939 0.47608 0.42888 1.13256 0.85914 0.97927 0.85355 1.28589 1.02882 1.05625 0.43498 0.30960 0.28064 1.17425 0.81418 0.73220 0.62213 0.82712 0.90462 0.96095 0.02945 0.14954 0.20582 1.17467 0.81405 0.72747 0.88050 0.77906 0.76430 0.92636 0.15624 0.16991 0.28892 1.17469 0.81403 0.81258 0.22399 0.86537 0.76799 0.78524 0.10502 0.13433 0.09042 0.49986 0.21494 0.50217 0.19544 0.50329 0.12523 0.47041 0.14260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C H H H H 0.077448 0.074652 -0.402093 -0.220680 -0.420252 -0.681474 0.226336 0.285200 0.302396 0.371476 0.386991 0.00000 7.53250582e-01 6.34260874e-01 1.67402324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9146 1.6121 0.4255 2.5388 -57.0478 -60.5830 -62.3309 0.0715 2.6676 -2.3455 2.9395 -0.5958 -2.3437 0.0715 2.6676 -2.3455 163.2605 15.5942 -8.8202 37.3593 8.6287 2.5491 34.5070 4.2088 -0.6551 -5.2271 -1223.5054 -480.6800 -217.2065 -16.2284 16.8900 9.9278 35.3290 -4.3513 49.1546 -313.0624 -282.4544 -114.6540 5.7335 -7.7832 8.1817 0 -293.6056136 8.686E-9 5.697E-5 2.1854093,-0.4429589,-1.7424504,0.0531218,1.9832787,-1.7437862 C01 [X(C3H4Br2O2)] 0.7532506 0.6342609 0.1674023 @ -0.000010881 -0.000006448 -0.000035641 -0.000024109 0.000021591 -0.000001571 0.000077270 0.000041581 0.000105739 0.000034731 0.000059664 0.000080814 -0.000036082 0.000012556 0.000028779 0.000095273 -0.000010773 0.000015054 -0.000145933 -0.000080289 -0.000176950 0.000012907 0.000006633 -0.000003747 -0.000008554 -0.000037436 0.000000353 -0.000021899 0.000014574 -0.000005635 0.000027277 -0.000021653 -0.000007195 227.83889999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(4,5)/CRV:3.3,7.1/rA:11BrBrOO1CCC3HHHH/rB:;;;;s1s2s5;s3s4s5;s5;s5;s6;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000230400 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H4Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.83889999999997 0 1 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(4,5)/CRV:3.3,7.1/rA:11BrBrOO1CCC3HHHH/rB:;;;;s1s2s5;s3s4s5;s5;s5;s6;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2591.inp" -scrdir="/scratch/" chk=000230400-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 000230400 1 2 3 4 5 6 7 8 9 10 11 79 79 16 16 12 12 12 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 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 (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| 0.000207 0.000059 0.005792 0.002921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.206973e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 250.2957654139 80 174 80 26 26 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 227.83889999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(4,5)/CRV:3.3,7.1/rA:11BrBrOO1CCC3HHHH/rB:;;;;s1s2s5;s3s4s5;s5;s5;s6;s3;/rC:;;;;;;;;;;; 0.000000 3.317274 0.000000 4.348936 5.316475 0.000000 3.690404 4.793112 2.325908 0.000000 2.928338 2.917945 2.401016 2.475807 0.000000 2.014641 2.013919 3.701955 2.904654 1.529326 0.000000 3.433923 4.297883 1.394415 1.248766 1.524369 2.521323 0.000000 3.911646 2.935183 2.851289 2.978030 1.108464 2.160048 2.130648 0.000000 3.035190 3.214446 2.486971 3.304672 1.101147 2.191805 2.169064 1.778736 0.000000 2.537114 2.553665 4.068038 2.612293 2.205255 1.098198 2.709132 2.619355 3.116073 0.000000 4.963767 6.179068 0.996156 2.416769 3.275619 4.448373 1.968542 3.695030 3.461500 4.644204 0.000000 C3H4Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 227.83889999999997 AuxInfo=1/0/N:5,6,7,1,2,3,4/E:(4,5)/CRV:3.3,7.1/rA:11BrBrOO1CCC3HHHH/rB:;;;;s1s2s5;s3s4s5;s5;s5;s6;s3;/rC:;;;;;;;;;;; 1.2734179 0.6905799 0.4893696 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= 1176 NPrTT= 5589 LenC2= 1167 LenP2D= 4434. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 80 RedAO= T EigKep= 5.55D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -293.456485140689 -293.369397414418 0.087087726271 -293.534505506533 -0.165108092114 -293.512447907757 0.022057598776 -293.589749485445 -0.077301577688 -293.605355616085 -0.015606130640 -293.605547750141 -0.000192134056 -293.605573733475 -0.000025983334 -293.605574792346 -0.000001058871 -293.605575029047 -0.000000236701 -293.605575070541 -0.000000041494 -293.605575071495 -0.000000000955 -293.605575071563 -0.000000000068 -293.605575071567 -0.000000000004 -293.605575072 14 2.746179332115e+02 -1.178026885515e+03 3.595076118176e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6191884. IVT= 38860 IEndB= 38860 NGot= 402653184 MDV= 397363905 LenX= 397363905 LenY= 397357064 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652990 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6154896. 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.90D-15 2.78D-09 XBig12= 1.01D+02 4.95D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.90D-15 2.78D-09 XBig12= 5.12D+01 2.02D+00. 33 vectors produced by pass 2 Test12= 3.90D-15 2.78D-09 XBig12= 2.06D-01 7.42D-02. 33 vectors produced by pass 3 Test12= 3.90D-15 2.78D-09 XBig12= 2.19D-04 2.56D-03. 26 vectors produced by pass 4 Test12= 3.90D-15 2.78D-09 XBig12= 4.23D-08 3.22D-05. 3 vectors produced by pass 5 Test12= 3.90D-15 2.78D-09 XBig12= 4.13D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 3.90D-15 2.78D-09 XBig12= 6.01D-16 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 163 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.127 11.119 72.222 0.348 1.284 47.490 127.475 29.078 125.060 3.042 5.098 93.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158.700S Thu Jan 4 11:47:01 2018 -18.83526 -18.79211 -10.06602 -10.02533 -9.95756 -1.04240 -0.96314 -0.80973 -0.74112 -0.72702 -0.62025 -0.55696 -0.48399 -0.46296 -0.43941 -0.40648 -0.39891 -0.38321 -0.35571 -0.35017 -0.30026 -0.27799 -0.26965 -0.26198 -0.25636 -0.25451 -0.09999 -0.07263 -0.06181 0.01416 0.02465 0.02670 0.04190 0.06351 0.06560 0.06936 0.10379 0.11664 0.13957 0.15682 0.17139 0.18667 0.22693 0.26213 0.29023 0.30667 0.33730 0.35048 0.36381 0.37074 0.39094 0.41295 0.43840 0.44834 0.45730 0.46493 0.47710 0.50603 0.57200 0.62585 0.63799 0.69766 0.76292 0.78301 0.82080 0.89578 0.91708 0.96087 1.05974 1.09539 1.23922 1.54192 1.64971 5.98031 6.81800 22.33171 22.45981 22.59270 41.42518 41.50100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O O C C C H H H H 0.077411 0.074602 -0.402105 -0.220698 -0.420265 -0.681351 0.226372 0.285189 0.302384 0.371471 0.386988 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Br Br O O C C C 0.077411 0.074602 -0.015117 -0.220698 0.167309 -0.309880 0.226372 0.00000 6.33532368e-01 -6.80485366e-01 -3.64892036e-01 8.41268634e+01 1.11190802e+01 7.22216793e+01 3.47870392e-01 1.28374840e+00 4.74900120e+01 -8.0552 -4.8519 0.0004 0.0005 0.0006 2.9327 39.2742 61.8847 122.0620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2600 61.8704 122.0602 155.6765 219.2656 283.8381 420.3142 497.8319 537.2686 563.1451 647.8607 677.4130 865.1308 942.1589 1042.5947 1090.5113 1151.4538 1164.8307 1253.6315 1269.9216 1361.1767 1428.6055 1664.0989 3002.1537 3101.4457 3134.8564 3513.8897 10.2232 7.4505 6.8328 20.2076 12.4113 3.4696 4.9233 2.1693 4.5419 3.8778 1.5814 4.1304 4.3391 1.9701 3.0852 2.6761 1.0750 1.1641 1.1859 1.6241 1.9120 1.0787 8.7954 1.0664 1.0943 1.0883 1.0640 0.0093 0.0168 0.0600 0.2885 0.3516 0.1647 0.5125 0.3168 0.7725 0.7246 0.3911 1.1167 1.9134 1.0303 1.9759 1.8750 0.8397 0.9306 1.0981 1.5432 2.0872 1.2971 14.3505 5.6630 6.2017 6.3011 7.7408 1.1891 1.1093 2.0003 0.1950 0.4573 2.0074 13.0550 5.1108 62.8277 155.3116 79.8092 56.0638 7.1963 40.2380 159.6446 98.9138 23.9121 17.2843 25.9723 5.8849 99.0251 29.3601 219.1495 2.2821 0.3216 1.2782 33.6552 35 35 8 8 6 6 6 1 1 1 1 -0.06 0.05 0.08 0.03 -0.02 -0.04 0.01 -0.58 0.07 0.06 0.39 -0.17 0.02 0.07 -0.05 0.02 0.02 -0.01 0.03 0.01 -0.06 0.02 0.06 -0.15 0.03 0.14 -0.04 0.02 -0.02 -0.02 0.02 -0.63 0.07 -0.10 0.11 -0.04 0.07 -0.02 0.06 0.11 -0.13 0.09 -0.09 -0.37 0.09 0.06 0.15 -0.21 0.07 0.07 -0.10 0.02 -0.13 0.00 -0.05 0.14 -0.47 0.19 0.39 -0.16 0.17 0.04 -0.12 0.07 -0.34 0.23 0.10 -0.04 0.01 -0.05 -0.02 0.06 0.14 0.07 0.13 -0.34 0.17 -0.04 0.00 0.06 -0.31 0.00 -0.07 -0.16 -0.08 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