Gaussian 09 GINC-KIMIK2021 CBGUSER 000156654 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 141.37439999999998 0 1 AuxInfo=1/0/N:4,1,2,3/rA:7BrClNCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32734.inp" -scrdir="/scratch/" chk=000156654.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156654 1 2 3 4 5 6 7 79 35 14 12 1 1 1 78.9183361 34.9688527 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 0 1 1 1 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 1 2 3 4 4 4 3 3 4 5 6 7 1.8604 1.7667 1.4521 1.0958 1.0962 1.0958 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 1 1 2 3 3 3 5 5 6 3 3 3 4 4 4 4 4 4 2 4 4 5 6 7 6 7 7 109.8089 112.7788 112.2039 110.9569 112.3181 110.4832 108.318 106.5424 108.0 estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 5 6 7 58.8945 -62.5068 176.8342 -176.4673 62.1313 -58.5276 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 31 100 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 7 7 7 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= 561 NPrTT= 2492 LenC2= 556 LenP2D= 2048. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 9.89D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00995 0.07182 0.07812 0.08088 0.13113 0.15051 0.16186 0.17602 0.19959 0.25756 0.30845 0.34040 0.34334 0.34630 0.42523 RFO step: Lambda=-2.13768623D-05 EMin= 9.94681329D-03 1 2 3 0.00405516 0.00001176 0.00000000 0.00001144 0.00000342 0.00000342 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 D4 D5 D6 3.89932 3.64369 2.84929 2.08685 2.08690 2.08779 1.88088 1.86550 1.84453 1.84808 2.01467 1.84657 1.91624 1.92000 1.91545 1.12094 -1.00278 -3.12439 3.12128 0.99755 -1.12406 -0.00163 0.00099 0.00066 -0.00005 -0.00006 -0.00024 0.00021 -0.00022 -0.00076 0.00004 -0.00006 -0.00012 0.00001 0.00008 0.00006 0.00011 0.00011 0.00016 -0.00010 -0.00010 -0.00004 -0.00555 0.00028 -0.00111 -0.00103 -0.00028 -0.00074 0.00247 -0.00048 -0.00459 -0.00091 -0.00286 0.00101 0.00093 0.00107 0.00085 -0.00019 0.00111 0.00106 0.00026 0.00156 0.00152 -0.00703 0.00600 0.00369 0.00035 -0.00025 -0.00061 -0.00033 -0.00002 -0.00099 0.00154 0.00019 -0.00113 -0.00042 0.00019 -0.00032 0.00327 0.00255 0.00367 0.00242 0.00170 0.00282 -0.01257 0.00628 0.00258 -0.00067 -0.00052 -0.00135 0.00213 -0.00051 -0.00558 0.00062 -0.00267 -0.00013 0.00050 0.00125 0.00053 0.00307 0.00365 0.00473 0.00269 0.00327 0.00435 3.88675 3.64997 2.85187 2.08617 2.08638 2.08644 1.88301 1.86499 1.83895 1.84870 2.01200 1.84645 1.91675 1.92126 1.91598 1.12401 -0.99914 -3.11967 3.12397 1.00081 -1.11972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001634 0.000483 0.007541 0.004058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.754009e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 4 4 4 3 3 4 5 6 7 2.0634 1.9282 1.5078 1.1043 1.1043 1.1048 -DE/DX = -0.0016|-DE/DX = 0.001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 1 1 2 3 3 3 5 5 6 3 3 3 4 4 4 4 4 4 2 4 4 5 6 7 6 7 7 107.7666 106.8852 105.6839 105.8873 115.4322 105.8008 109.7926 110.0082 109.747 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 6 7 5 6 64.2253 -57.4553 -179.0146 178.8359 57.1553 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 141.37439999999998 AuxInfo=1/0/N:4,1,2,3/rA:7BrClNCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; 0.000000 2.968171 0.000000 1.860432 1.766678 0.000000 2.767964 2.677423 1.452077 0.000000 2.958305 3.656781 2.108903 1.095782 0.000000 3.010972 2.929914 2.125847 1.096230 1.776944 0.000000 3.747638 2.870856 2.103084 1.095813 1.756509 1.773400 0.000000 6.3300528 2.1660022 1.6605585 -7.01923 -7.01845 -0.92089 -0.76835 -0.72348 -0.59303 -0.45938 -0.44746 -0.42073 -0.36688 -0.32664 -0.29590 -0.27720 -0.26358 -0.19680 -0.11955 -0.05566 0.03934 0.04645 0.05104 0.09974 0.14213 0.15945 0.17060 0.24354 0.24849 0.32719 0.39682 0.43715 0.44623 0.48545 0.52374 0.60303 0.61743 0.66785 0.68282 0.70528 0.87412 0.95595 1.04900 1.06673 1.21769 5.58453 5.84727 5.88312 5.96286 8.58649 22.50919 31.35257 217.44295 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 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 -100.72900 -14.09052 -9.94566 -9.20827 -7.03677 -7.01923 -7.01845 -0.92089 -0.76835 -0.72348 -0.59303 -0.45938 -0.44746 -0.42073 -0.36688 -0.32664 -0.29590 -0.27720 -0.26358 -0.19680 -0.11955 -0.05566 0.03934 0.04645 0.05104 0.09974 0.14213 0.15945 0.17060 0.24354 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-0.05675 -0.39562 -0.41573 0.03933 -0.36088 -0.65206 -0.39397 0.36329 -0.03837 -1.02998 0.97747 -0.04350 0.74551 -0.08020 0.11949 0.45394 -0.15787 -0.00046 0.01133 -0.02274 0.00009 0.00176 -0.00037 0.00278 -0.00114 -0.00083 0.00054 -0.02921 0.00285 -0.00124 0.00057 -0.00233 -0.06723 0.07452 0.02063 -0.02005 0.02422 -0.01481 0.00194 0.00367 -0.11649 -0.10690 0.14145 -0.13965 -0.14447 1.58528 -0.47697 0.36703 -0.48106 0.53179 0.32873 1.17545 -0.09910 0.09763 -0.21118 0.17774 0.16478 -0.27318 -0.50495 -0.21344 -0.02719 -0.46387 0.05798 -0.29652 0.37998 0.80213 -0.92646 -0.56674 0.02675 0.18695 -0.31426 -0.14933 0.01119 -0.08995 -0.03666 0.00001 -0.00007 -0.00002 0.00030 -0.00013 -0.00056 0.00023 -0.00981 0.00018 -0.01616 -0.02764 -0.00394 0.00876 0.11033 -0.00346 -0.09263 -0.03380 -0.00778 -0.01457 0.00095 -0.02920 -0.01513 0.04624 -0.03395 0.00685 -0.56167 0.00826 -0.03280 -1.90405 1.61193 0.37555 -0.13787 -0.10086 0.30167 -0.01539 0.29553 -0.47548 0.67456 0.26816 0.18239 -0.39326 -0.55037 -0.02709 0.52668 0.81346 0.84584 0.46016 -0.11659 -0.00536 0.05267 -0.10082 -0.01107 0.00345 0.03397 -0.00371 -0.00002 -0.00020 -0.00053 -0.00049 0.00009 0.00008 -0.00008 0.02350 -0.01225 -0.07656 -0.11580 -0.10285 0.06202 -0.13205 -0.20155 0.07005 -0.04821 -0.01969 0.03762 0.03734 0.03236 0.07457 -0.00452 0.01040 0.01192 0.04377 -0.03748 0.14734 -0.07324 0.01448 0.06228 0.04599 0.03291 0.00543 -0.00844 -0.04450 0.03888 0.04231 -0.25891 0.01673 0.02672 -0.19175 0.29197 0.27895 0.22970 -1.32141 0.44205 0.06532 0.00253 -0.02034 0.03780 0.03480 0.02675 0.01134 0.00726 0.00007 -0.00016 0.00421 0.00212 -0.00052 -0.00095 0.00090 -0.00567 -0.00017 0.00337 -0.03560 -0.04753 0.02028 -0.07123 -0.12858 0.05635 -0.10231 -0.05260 0.04379 0.04313 0.03131 0.10763 -0.24187 -0.10518 0.06669 0.28668 -1.20461 1.93261 -1.01870 0.09415 0.33292 0.37516 0.31676 -0.04863 0.09839 -0.18624 -0.11982 -0.04879 -0.33171 -0.38157 -0.50429 -1.19832 -1.31196 -0.62686 -0.57620 2.35223 -0.00269 0.20131 -0.05975 0.11270 0.10502 -0.15590 -0.18726 0.02606 -0.02914 -0.00001 -0.00022 -0.00063 -0.00022 0.00018 0.00002 -0.00009 0.02591 -0.00569 -0.07257 -0.11025 0.00677 0.13628 0.17893 0.00039 -0.14999 0.04331 -0.02795 0.00000 -0.09616 -0.03935 -0.00235 -0.01656 -0.00933 0.00674 -0.00034 -0.03979 0.01330 0.16573 -0.06395 -0.01915 0.02427 0.03398 -0.03000 -0.03071 -0.05740 0.04570 -0.00323 -0.12376 -0.11320 -0.03686 -0.19172 -0.02536 1.00728 0.66779 0.58696 0.59113 0.07731 -0.00151 -0.02829 0.02743 0.01361 0.03088 0.01706 0.00298 -0.00003 -0.00038 0.00475 -0.00098 0.00025 0.00046 -0.00001 0.00818 0.00213 0.01868 -0.00649 0.01329 0.10624 0.09967 -0.00062 -0.09623 0.04126 -0.03170 0.00583 -0.17302 -0.04293 -0.01907 -0.29563 0.04668 0.03855 0.09878 -1.28466 0.28251 2.14555 -0.39456 -0.13578 0.08864 0.29781 -0.25006 0.06124 -0.36797 0.28407 -0.29311 -0.36471 -0.21666 0.15507 -0.32099 -1.25632 -1.64882 -1.42974 -1.37010 -0.18009 0.15626 -0.02487 -0.05790 0.11152 0.05872 -0.20794 0.01187 0.01415 -0.00001 -0.00020 -0.00055 -0.00028 0.00017 0.00013 0.00000 0.02424 0.00045 -0.07625 -0.11619 0.11186 0.04175 -0.12301 0.20788 0.06508 -0.02867 0.04987 -0.03924 0.04122 0.03757 -0.06008 -0.01965 0.00321 0.00264 0.03996 -0.05936 -0.13835 -0.06048 0.06293 -0.06505 0.03985 0.05542 -0.01659 -0.01532 -0.05255 -0.00504 -0.12797 -0.08961 -0.11277 -0.01894 -0.21845 0.18478 0.50116 -1.30789 0.09830 0.36804 0.15588 -0.01565 -0.03566 0.09387 0.01203 0.02674 0.01203 0.00366 -0.00003 -0.00022 0.00440 -0.00078 0.00026 0.00009 -0.00048 -0.00471 0.00621 -0.00471 -0.02954 0.04825 0.01356 -0.06412 0.12564 0.04314 -0.05782 0.09036 -0.05499 0.05226 0.03052 -0.16134 -0.14616 0.02328 0.02683 0.25774 -1.76495 -1.59354 -0.84766 0.47522 -0.49937 0.39520 -0.09084 0.11040 -0.36980 -0.13637 0.17163 0.37153 -0.32561 0.09380 0.15046 -0.64775 -1.62423 -0.71248 2.17693 -0.49281 0.30408 -0.65458 0.04894 -0.01717 -0.44556 0.10692 -0.18903 0.02493 0.01373 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.22027 0.75554 0.92137 1.32305 1.37167 0.15466 0.47176 0.52724 0.02468 0.02666 0.02320 0.74389 1.22395 0.97470 1.01151 1.10780 0.89528 1.78943 1.79371 1.80330 0.22883 0.22805 0.22759 0.75051 0.80969 0.92857 0.65222 0.75414 0.94842 1.16000 0.83019 0.88144 0.94701 0.75713 0.86095 1.21129 0.21469 0.16516 0.48500 1.17425 0.81439 0.74163 0.66361 0.97368 0.77957 0.94836 0.24201 0.05180 0.18463 0.50861 0.22542 0.51292 0.24432 0.50975 0.22051 0.0976 -1.9162 1.1858 2.2556 -39.0017 -37.0383 -42.2211 -0.9366 -0.3139 0.3596 0.4187 2.3821 -2.8007 -0.9366 -0.3139 0.3596 12.8693 -33.2285 -4.7888 6.6799 -6.3639 -0.6192 6.1868 -9.7776 -2.3664 -0.3064 -391.3629 -247.1580 -65.6899 -5.3400 -3.9215 4.4787 1.6081 1.3264 -3.2259 -102.5815 -82.5015 -54.1025 4.6470 0.7719 0.8083 0 0 0 0 0 0 0 141.37439999999998 AuxInfo=1/0/N:4,1,2,3/rA:7BrClNCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; 0.000000 3.225463 0.000000 2.063431 1.928158 0.000000 2.887639 2.750092 1.507777 0.000000 3.001351 3.735217 2.098690 1.104312 0.000000 3.072123 2.949377 2.218803 1.104340 1.806926 0.000000 3.876109 2.880844 2.097900 1.104812 1.809699 1.806829 0.000000 6.0014222 1.8223249 1.4529225 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= 55 55 55 55 55 MxSgAt= 7 MxSgA2= 7. 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 7 7 7 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 7 7 7 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 7 7 7 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 7 7 7 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= 561 NPrTT= 2492 LenC2= 556 LenP2D= 2017. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 1.15D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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= 55 55 55 55 55 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -567.726412073516 -567.749308516821 -0.022896443304 -567.774770513805 -0.025461996984 -567.778925279870 -0.004154766065 -567.791115702049 -0.012190422180 -567.791227070001 -0.000111367951 -567.791248085785 -0.000021015785 -567.791249326948 -0.000001241163 -567.791249391618 -0.000000064670 -567.791249392179 -0.000000000561 -567.791249392191 -0.000000000012 -567.791249392 11 5.575552429712e+02 -1.622310343679e+03 3.556870900415e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2088337. IVT= 28299 IEndB= 28299 NGot= 939524096 MDV= 938309228 LenX= 938309228 LenY= 938305762 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.83820576e-02 -7.53899963e-01 4.66539537e-01 1 2 3 4 5 6 7 35 17 7 6 1 1 1 -0.050605141 0.016398832 0.014033864 0.038693964 0.024405002 0.014086738 0.007069535 -0.027557163 -0.046336327 0.005457739 -0.014993758 0.015589207 -0.006812026 0.002638339 -0.004242368 0.000330623 -0.004541326 0.011035373 0.005865306 0.003650074 -0.004166487 0.050605141 0.020760571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.811401996389 -567.811422145565 -0.000020149176 -567.811394237030 0.000027908535 -567.811433383076 -0.000039146046 -567.811434986888 -0.000001603812 -567.811435054828 -0.000000067940 -567.811435069785 -0.000000014957 -567.811435069898 -0.000000000113 -567.811435069898 0.000000000000 -567.811435069902 -0.000000000004 -567.811435070 10 5.571618775097e+02 -1.606656143040e+03 3.481903061878e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2088337. IVT= 28299 IEndB= 28299 NGot= 939524096 MDV= 938309228 LenX= 938309228 LenY= 938305762 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= 1540 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 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 -100.722264 -14.128981 -9.956342 -9.199532 -7.027568 -7.011241 -7.010474 -0.874273 -0.744610 -0.719680 -0.600963 -0.448436 -0.437867 -0.404127 -0.361693 -0.315786 -0.286105 -0.272048 -0.262563 -0.236378 -0.161254 -0.113423 0.035924 0.046732 0.051581 0.069712 0.129081 0.150087 0.160282 0.237385 0.244674 0.293119 0.401715 0.442465 0.454707 0.469600 0.507771 0.576571 0.610708 0.670701 0.690478 0.716187 0.868350 0.939907 1.039497 1.058358 1.176600 5.396183 5.854122 5.885793 5.916906 8.572118 22.492185 31.299049 217.426189 137.017256 22.051823 15.956339 21.399995 20.479038 20.499654 20.500628 1.850572 1.922577 1.715677 1.806173 1.304271 1.253964 1.363125 1.414764 1.651195 1.976833 1.350786 1.288068 1.778200 2.025973 2.407975 0.491513 0.270647 0.282242 1.429063 1.092441 1.055320 1.044683 1.238228 1.313781 2.207271 1.104674 1.097588 1.043724 2.002048 2.469373 2.494202 2.919621 3.040597 3.025258 2.861590 3.183967 2.968150 2.568049 2.620022 3.732018 4.117218 16.505025 16.298871 15.537344 34.653460 57.392049 80.068716 561.629421 5.571618775097D+02 PT104S 2017-08-31T10:21:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 Br Cl N C H H H 0.179895 0.128423 -0.512863 -0.573925 0.265968 0.242764 0.269736 0.00000 -7.01124 -7.01047 -0.87427 -0.74461 -0.71968 -0.60096 -0.44844 -0.43787 -0.40413 -0.36169 -0.31579 -0.28611 -0.27205 -0.26256 -0.23638 -0.16125 -0.11342 0.03592 0.04673 0.05158 0.06971 0.12908 0.15009 0.16028 0.23739 0.24467 0.29312 0.40172 0.44247 0.45471 0.46960 0.50777 0.57657 0.61071 0.67070 0.69048 0.71619 0.86835 0.93991 1.03950 1.05836 1.17660 5.39618 5.85412 5.88579 5.91691 8.57212 22.49219 31.29905 217.42619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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0.00017 -0.00042 -0.00363 0.00406 -0.00098 -0.02846 0.07464 -0.02747 -0.07678 0.12389 0.04130 -0.05060 0.09223 -0.04482 -0.01485 0.05146 -0.10678 -0.12797 -0.01863 0.02614 0.36970 -1.82208 -1.39533 -0.73532 0.43843 -0.59606 0.37943 -0.13112 0.05109 0.41465 -0.16036 0.08260 0.32979 -0.23063 0.04337 -0.11367 -0.54483 -1.67206 0.63466 -1.85984 -1.10093 0.20662 -0.72207 0.05483 0.08357 -0.25435 0.09246 -0.18026 0.02356 0.01359 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S 1.22341 0.76144 0.93464 1.32439 1.33537 0.23450 0.51473 0.53097 0.02070 0.02755 0.02277 0.74390 1.22393 0.97499 1.01170 1.10570 0.91195 1.78879 1.79510 1.80130 0.22936 0.22843 0.22802 0.73389 0.81962 0.89888 0.70828 0.82707 0.94056 1.16083 0.82934 0.95515 0.99455 0.70793 0.83498 1.02194 0.25918 0.15993 0.39603 1.17431 0.81435 0.74556 0.68560 0.96444 0.76979 0.94082 0.23078 0.06271 0.19307 0.50424 0.23003 0.50443 0.22852 0.50444 0.22508 Mulliken charges: 1 1 2 3 4 5 6 7 Br Cl N C H H H 0.069531 0.028520 -0.319865 -0.581439 0.265728 0.267050 0.270476 0.00000 9.89254508e-02 -1.00375736e+00 4.31788718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2514 -2.5513 1.0975 2.7887 -39.8428 -37.4978 -41.8743 -0.9743 -0.3696 0.3009 -0.1045 2.2405 -2.1360 -0.9743 -0.3696 0.3009 15.1999 -34.1628 -6.3464 7.4312 -7.2074 -0.5352 6.7736 -10.1697 -2.6479 -0.3531 -460.4782 -254.0233 -71.0896 -6.1223 -3.9162 3.9372 -2.7028 2.8655 -7.4911 -115.9675 -94.2090 -54.7994 4.6298 1.5692 0.4346 0 -567.8114351 1.157E-9 7.298E-4 -0.0776997,1.665741,-1.5880414,-0.7243462,-0.2747795,0.2237417 C01 [X(C1H3Br1Cl1N1)] 0.0989255 -1.0037574 0.4317887 @ 0.001449345 -0.000615811 -0.000461209 0.000786090 0.000417733 0.000475670 -0.002412446 0.000658280 -0.000539853 0.000364615 -0.000719200 0.000443560 0.000018664 0.000029860 0.000046142 -0.000033353 0.000049508 -0.000057108 -0.000172916 0.000179629 0.000092797 141.37439999999998 AuxInfo=1/0/N:4,1,2,3/rA:7BrClNCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000156654 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CH3BrClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 141.37439999999998 0 1 AuxInfo=1/0/N:4,1,2,3/rA:7BrClNCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18581.inp" -scrdir="/scratch/" chk=000156654-Freq.chk nprocshared=8 mem=21GB #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 000156654 1 2 3 4 5 6 7 79 35 14 12 1 1 1 78.9183361 34.9688527 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 3 3 2 0 1 1 1 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| 0.002294 0.000694 0.011939 0.004867 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.488243e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 133.4925232716 55 115 55 20 20 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 7 7 7 1.00e+00 60 F 0 0 0 0 0 0 0 141.37439999999998 AuxInfo=1/0/N:4,1,2,3/rA:7BrClNCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; 0.000000 3.225463 0.000000 2.063431 1.928158 0.000000 2.887639 2.750092 1.507777 0.000000 3.001351 3.735217 2.098690 1.104312 0.000000 3.072123 2.949377 2.218802 1.104339 1.806925 0.000000 3.876108 2.880844 2.097899 1.104811 1.809698 1.806828 0.000000 CH3BrClN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 141.37439999999998 AuxInfo=1/0/N:4,1,2,3/rA:7BrClNCHHH/rB:;s1s2;s3;s4;s4;s4;/rC:;;;;;;; 6.0014230 1.8223245 1.4529223 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= 561 NPrTT= 2492 LenC2= 556 LenP2D= 2017. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 55 RedAO= T EigKep= 1.15D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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= 55 55 55 55 55 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 1 1 -567.744156149313 -567.767195649320 -0.023039500007 -567.781201311508 -0.014005662188 -567.768084597321 0.013116714188 -567.805240993913 -0.037156396592 -567.811162124529 -0.005921130616 -567.811440257552 -0.000278133023 -567.811449764375 -0.000009506823 -567.811450270944 -0.000000506568 -567.811450274297 -0.000000003353 -567.811450274382 -0.000000000085 -567.811450274389 -0.000000000007 -567.811450274 12 5.571618003062e+02 -1.606655945177e+03 3.481901713246e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2088535. IVT= 28497 IEndB= 28497 NGot= 2818572288 MDV= 2817357222 LenX= 2817357222 LenY= 2817353756 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 7. Will process 8 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111 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= 2818572159 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2060672. 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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 2.92D-15 4.17D-09 XBig12= 2.56D+02 7.78D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 2.92D-15 4.17D-09 XBig12= 6.47D+01 1.87D+00. 21 vectors produced by pass 2 Test12= 2.92D-15 4.17D-09 XBig12= 4.16D-01 1.72D-01. 21 vectors produced by pass 3 Test12= 2.92D-15 4.17D-09 XBig12= 4.61D-04 4.13D-03. 15 vectors produced by pass 4 Test12= 2.92D-15 4.17D-09 XBig12= 7.62D-08 4.81D-05. 3 vectors produced by pass 5 Test12= 2.92D-15 4.17D-09 XBig12= 2.45D-12 3.62D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 102 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 46.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.913 -0.829 44.558 1.339 -2.458 22.125 170.455 2.170 85.321 7.709 -16.359 39.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT46.600S 2017-08-31T10:22:51.000+02:00 -100.72228 -14.12898 -9.95634 -9.19954 -7.02758 -7.01125 -7.01048 -0.87427 -0.74461 -0.71968 -0.60096 -0.44844 -0.43787 -0.40413 -0.36169 -0.31579 -0.28611 -0.27205 -0.26256 -0.23638 -0.16126 -0.11342 0.03593 0.04672 0.05158 0.06971 0.12908 0.15009 0.16028 0.23738 0.24468 0.29312 0.40173 0.44245 0.45467 0.46959 0.50777 0.57656 0.61068 0.67068 0.69053 0.71618 0.86834 0.93990 1.03949 1.05835 1.17660 5.39617 5.85406 5.88580 5.91691 8.57212 22.49218 31.29905 217.42618 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Br Cl N C H H H 0.069552 0.028484 -0.319853 -0.581445 0.265734 0.267053 0.270476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Br Cl N C 0.069552 0.028484 -0.319853 0.221818 0.00000 -1.42134319e-01 9.76493569e-01 4.79594663e-01 7.19127249e+01 -8.29362935e-01 4.45578348e+01 1.33932924e+00 -2.45777093e+00 2.21253383e+01 -16.0768 -0.0026 -0.0025 -0.0021 12.0755 15.3945 183.9504 262.0425 293.1414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 183.9472 262.0350 293.1296 352.4268 462.9614 524.4057 908.4682 1083.7638 1100.6861 1394.1497 1419.0534 1451.6874 2979.6942 3089.7830 3098.4199 25.0745 1.9607 1.3597 4.0202 5.8591 6.3983 7.0054 1.4046 1.4226 1.1348 1.0511 1.0443 1.0294 1.1032 1.1023 0.4999 0.0793 0.0688 0.2942 0.7399 1.0367 3.4065 0.9720 1.0155 1.2996 1.2471 1.2966 5.3847 6.2055 6.2347 0.1984 8.9356 4.4586 8.1529 17.7614 75.2980 10.0901 43.0309 7.4443 3.5862 15.4253 10.8642 5.8647 10.1119 2.2368 35 17 7 6 1 1 1 0.31 0.08 -0.01 -0.63 0.07 -0.02 -0.09 -0.33 0.08 -0.06 -0.29 0.03 0.01 -0.34 0.09 -0.14 -0.28 0.03 -0.03 -0.24 -0.02 -0.03 0.04 0.01 -0.03 -0.05 -0.02 0.02 -0.05 -0.02 0.23 -0.03 0.01 0.06 -0.04 -0.39 0.75 0.05 0.00 0.08 -0.07 0.46 -0.03 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.05 -0.02 0.12 -0.04 0.01 0.48 -0.22 0.43 -0.35 -0.20 0.01 0.35 0.30 -0.37 -0.03 0.02 0.01 0.07 0.15 0.03 0.07 -0.12 -0.21 -0.06 -0.31 0.06 -0.25 -0.05 0.19 0.08 -0.64 0.03 -0.17 -0.42 0.30 0.06 -0.02 0.04 -0.01 -0.06 0.05 -0.33 0.20 -0.41 0.02 0.09 0.05 0.17 0.00 0.22 0.21 -0.39 0.00 0.05 0.50 0.37 0.02 0.00 0.00 0.13 0.11 -0.08 -0.47 -0.24 0.20 0.01 -0.07 -0.02 0.29 -0.52 -0.30 0.14 0.20 0.00 0.13 0.35 0.03 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.09 0.47 0.16 0.09 -0.45 -0.17 0.04 -0.43 -0.29 -0.02 0.09 -0.13 0.14 -0.34 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.02 0.02 -0.15 -0.02 -0.03 0.28 -0.50 -0.09 0.35 -0.08 -0.04 0.01 0.66 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.10 0.02 0.03 -0.15 -0.03 0.35 0.40 0.08 -0.71 -0.19 -0.12 0.07 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.02 0.10 0.02 0.38 -0.46 -0.20 0.10 -0.45 -0.02 -0.16 -0.57 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.06 -0.38 0.15 -0.49 0.05 -0.50 -0.01 0.25 0.31 -0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.05 0.01 0.00 -0.01 -0.17 -0.43 -0.70 -0.11 0.01 -0.10 0.10 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 -0.02 0.38 0.35 -0.18 0.02 -0.06 0.60 -0.53 0.17 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.08 0.16 0.13 -0.05 -0.02 0.06 -0.76 -0.55 0.17 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.03 -0.02 -0.56 -0.52 0.26 0.03 -0.01 0.20 -0.49 0.17 -0.17 298.150 1.00000 1 2 3 4 5 6 7 35 17 7 6 1 1 1 78.91834 34.96885 14.00307 12.00000 1.00783 1.00783 1.00783 142.91374 300.71888 990.35117 1242.14573 0.99961 -0.02771 -0.0041 0.02779 0.9994 0.02075 0.00353 -0.02086 0.99978 asymmetric 1 0.28802 0.08746 0.06973 6.00142 1.82232 1.45292 111280.3 264.66 377.01 421.75 507.06 666.10 754.50 1307.08 1559.29 1583.64 2005.87 2041.70 2088.65 4287.11 4445.50 4457.93 0.042384 0.047644 0.048589 0.012286 -567.769066 -567.763806 -567.762862 -567.799165 29.897 16.709 76.406 0.000 0.000 0.000 0.889 2.981 40.782 0.889 2.981 27.406 28.120 10.747 8.218 1 0.631 1.862 2.288 2 0.669 1.742 1.648 3 0.688 1.687 1.456 4 0.729 1.570 1.155 5 0.821 1.332 0.758 6 0.879 1.196 0.600 0.223343e-05 -5.651028 -13.011972 0.698895e+14 13.844412 31.877937 0.152756e-18 -18.816002 -43.325445 1 0.109039e+01 0.037583 0.086537 2 0.740499e+00 -0.130475 -0.300431 3 0.651267e+00 -0.186241 -0.428836 4 0.522685e+00 -0.281760 -0.648776 5 0.366490e+00 -0.435937 -1.003783 6 0.306558e+00 -0.513487 -1.182348 0.478012e+01 0.679438 1.564465 1 0.169956e+01 0.230338 0.530372 2 0.139350e+01 0.144106 0.331817 3 0.132107e+01 0.120924 0.278439 4 0.122333e+01 0.087542 0.201573 5 0.111993e+01 0.049191 0.113268 6 0.108650e+01 0.036028 0.082958 0.100000e+01 0.000000 0.000000 0.671531e+08 7.827066 18.022486 0.217725e+06 5.337908 12.290987 000156654 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3613 2.4820 1.2190 2.7887 -39.3506 -36.0797 -42.0831 -2.5054 -0.3088 0.1203 -0.1795 3.0914 -2.9120 -2.5054 -0.3088 0.1203 45.2294 -0.3008 4.7473 9.5886 -2.9157 2.7987 14.4009 -2.8999 0.8368 -0.1298 -488.3469 -233.9007 -70.0474 -11.0063 3.9981 -8.5739 -3.3450 -0.5879 2.3100 -116.1799 -98.6433 -53.0482 -4.6735 -0.8688 -2.1266 (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) 0 1-A -567.8114503 2.711E-9 6.939E-4 0.0423844 0.0476444 C01 [X(C1H3Br1Cl1N1)] 0.0988233 -1.0037677 0.4317838 -0.6879976 0.2224845 0.0986775 0.2304697 -0.1609153 -0.020076 0.2974278 -0.0970601 -0.0892689 -0.5854108 -0.2977305 -0.0882935 -0.3576932 -0.34865 -0.0468603 -0.294433 -0.1796943 -0.1221924 1.176118 0.0412151 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