Gaussian 09 GINC-KIMIK2019 CBGUSER 000078565 EM64L-G09RevD.01 13-Jun-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 189.364261 0 1 AuxInfo=1/0/N:6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)/CRV:7.1,8.4/rA:14ClClClP4O1CCCHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8520.inp" -scrdir="/scratch/" chk=000078565.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 000078565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 31 16 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 4 4 6 6 7 7 8 8 6 7 8 5 6 7 8 9 10 11 12 13 14 1.7692 1.7692 1.7697 1.5027 1.7822 1.7824 1.7824 1.0933 1.0922 1.0932 1.0929 1.0925 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 1 1 4 4 9 2 2 2 4 4 11 3 3 3 4 4 13 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 7 8 8 4 9 10 9 10 10 4 11 12 11 12 12 4 13 14 13 14 14 113.1784 113.1719 113.1687 105.5422 105.5345 105.5103 109.418 108.2707 107.1987 111.3348 111.8718 108.5975 109.3928 107.9441 108.1106 111.1842 111.4468 108.6492 109.3959 107.5044 108.3265 111.4789 111.4384 108.5672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 12 3 13 14 3 13 14 3 13 14 -56.0133 -175.6537 62.6292 179.6978 60.0575 -61.6597 68.266 -51.3743 -173.0915 -64.5579 176.3172 54.9373 59.735 -59.3899 179.2302 171.184 52.059 -69.3208 -54.5588 64.2057 -174.3194 -178.8442 -60.0798 61.3951 69.7014 -171.5342 -50.0593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 2926 NPrTT= 13062 LenC2= 2643 LenP2D= 8204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.01380 0.01397 0.04111 0.06317 0.06334 0.06474 0.06607 0.06611 0.06616 0.06643 0.06871 0.13274 0.14845 0.16000 0.16001 0.16010 0.16031 0.16370 0.16395 0.21559 0.22465 0.22549 0.23779 0.27560 0.27573 0.27982 0.28679 0.28727 0.34283 0.34443 0.34450 0.34505 0.34551 0.35050 0.62081 RFO step: Lambda=-7.38302026D-07. 1 2 0.00066271 0.00000034 0.00000534 0.00000533 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.54449 3.54423 3.54519 3.03549 3.59980 3.60059 3.59979 2.07698 2.07577 2.07702 2.07580 2.07586 2.07701 2.00316 2.00376 2.00303 1.80983 1.80989 1.80881 1.92694 1.87378 1.87516 1.95023 1.89390 1.94256 1.92818 1.87411 1.87494 1.94938 1.89338 1.94264 1.92683 1.87479 1.87342 1.89387 1.95075 1.94288 -1.45415 2.74493 0.59663 2.62957 0.54546 -1.60284 0.74444 -1.33967 2.79521 -1.46612 2.73226 0.58479 0.73297 -1.35183 2.78388 2.61890 0.53411 -1.61337 -1.45874 0.59151 2.74053 2.62578 -1.60716 0.54186 0.73989 2.79013 -1.34404 -0.00022 -0.00019 -0.00023 0.00036 0.00009 0.00007 0.00008 -0.00002 -0.00004 -0.00002 -0.00004 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00013 0.00006 0.00005 -0.00005 0.00001 0.00005 -0.00012 0.00005 0.00006 -0.00004 0.00000 0.00005 -0.00010 0.00004 0.00007 0.00001 -0.00007 0.00006 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 -0.00032 -0.00024 -0.00037 0.00097 0.00079 0.00082 0.00075 -0.00011 -0.00011 -0.00010 -0.00011 -0.00012 -0.00013 -0.00011 -0.00011 -0.00009 0.00017 0.00009 0.00009 -0.00007 -0.00022 -0.00006 -0.00058 -0.00004 0.00096 -0.00006 -0.00031 -0.00003 -0.00059 0.00016 0.00083 -0.00022 0.00006 -0.00012 0.00007 -0.00071 0.00091 -0.00058 0.00008 -0.00072 -0.00050 0.00016 -0.00064 -0.00070 -0.00004 -0.00084 -0.00046 0.00033 -0.00044 -0.00054 0.00025 -0.00053 -0.00034 0.00045 -0.00033 -0.00063 -0.00065 0.00009 -0.00049 -0.00051 0.00022 -0.00076 -0.00078 -0.00004 -0.00059 -0.00052 -0.00060 0.00002 -0.00006 -0.00015 -0.00006 0.00001 -0.00004 0.00001 -0.00003 -0.00004 0.00004 -0.00016 -0.00005 -0.00006 0.00011 0.00016 0.00004 -0.00047 0.00031 0.00031 0.00006 -0.00009 -0.00012 -0.00046 0.00034 0.00037 0.00010 -0.00026 -0.00008 -0.00018 0.00018 0.00033 -0.00016 -0.00001 -0.00015 -0.00058 -0.00069 -0.00052 -0.00049 -0.00061 -0.00044 -0.00063 -0.00075 -0.00057 0.00006 -0.00012 0.00009 -0.00009 -0.00028 -0.00006 0.00014 -0.00005 0.00017 -0.00002 0.00000 -0.00030 0.00011 0.00013 -0.00018 -0.00009 -0.00007 -0.00037 -0.00091 -0.00076 -0.00097 0.00099 0.00072 0.00067 0.00069 -0.00010 -0.00015 -0.00009 -0.00014 -0.00016 -0.00008 -0.00028 -0.00016 -0.00015 0.00029 0.00025 0.00014 -0.00054 0.00011 0.00025 -0.00051 -0.00013 0.00084 -0.00051 0.00004 0.00033 -0.00049 -0.00010 0.00075 -0.00040 0.00024 0.00023 -0.00009 -0.00071 0.00076 -0.00116 -0.00061 -0.00124 -0.00100 -0.00045 -0.00108 -0.00133 -0.00078 -0.00141 -0.00040 0.00021 -0.00035 -0.00063 -0.00002 -0.00058 -0.00021 0.00040 -0.00016 -0.00065 -0.00064 -0.00021 -0.00040 -0.00039 0.00004 -0.00085 -0.00084 -0.00041 3.54358 3.54346 3.54422 3.03648 3.60052 3.60126 3.60048 2.07688 2.07562 2.07693 2.07566 2.07569 2.07692 2.00289 2.00360 2.00288 1.81013 1.81015 1.80895 1.92641 1.87390 1.87541 1.94972 1.89378 1.94339 1.92767 1.87415 1.87528 1.94889 1.89327 1.94339 1.92643 1.87503 1.87365 1.89378 1.95004 1.94364 -1.45531 2.74432 0.59539 2.62857 0.54501 -1.60392 0.74310 -1.34046 2.79380 -1.46652 2.73248 0.58444 0.73234 -1.35185 2.78330 2.61869 0.53450 -1.61353 -1.45939 0.59086 2.74032 2.62538 -1.60755 0.54190 0.73904 2.78929 -1.34444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000077 0.002075 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.192412e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 4 4 4 6 6 7 7 8 8 6 7 8 5 6 7 8 9 10 11 12 13 14 1.8757 1.8755 1.876 1.6063 1.9049 1.9054 1.9049 1.0991 1.0985 1.0991 1.0985 1.0985 1.0991 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 5 5 5 6 6 7 1 1 1 4 4 9 2 2 2 4 4 11 3 3 3 4 4 13 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 7 8 7 8 8 4 9 10 9 10 10 4 11 12 11 12 12 4 13 14 13 14 14 114.7727 114.8071 114.7651 103.6959 103.6992 103.6373 110.4057 107.3599 107.4386 111.7399 108.5126 111.3004 110.4768 107.3786 107.4263 111.6912 108.4826 111.305 110.3992 107.4175 107.3393 108.5106 111.7696 111.3188 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 12 3 13 14 3 13 14 3 13 -83.3165 157.2728 34.1843 150.6631 31.2524 -91.8361 42.6531 -76.7576 160.1539 -84.0028 156.5473 33.506 41.9958 -77.4542 159.5046 150.0521 30.6021 -92.4391 -83.5795 33.8908 157.0207 150.4461 -92.0836 31.0463 42.3923 159.8626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 189.364261 AuxInfo=1/0/N:6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)/CRV:7.1,8.4/rA:14ClClClP4O1CCCHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.936635 0.000000 5.006537 5.099883 0.000000 2.898827 2.898526 2.898936 0.000000 3.299761 3.388430 3.284837 1.502741 0.000000 1.769246 3.309502 4.424274 1.782232 2.746427 0.000000 4.424387 1.769238 3.442541 1.782425 2.746492 2.838268 0.000000 3.423616 4.416157 1.769680 1.782417 2.746435 2.838118 2.837814 0.000000 2.353345 3.663324 4.657236 2.406097 3.664940 1.093256 3.050073 2.977299 0.000000 2.337902 2.909906 5.267483 2.412353 3.062648 1.092171 3.071647 3.813443 1.774721 0.000000 4.693440 2.348813 3.738255 2.404219 3.663895 3.042027 1.093160 2.979974 2.847994 3.373056 0.000000 5.265237 2.350880 3.130296 2.407459 3.003339 3.814324 1.092861 3.133538 4.070716 4.084145 1.775779 0.000000 3.026024 5.246857 2.342728 2.407616 3.068094 3.052035 3.808969 1.092505 3.249652 4.093377 3.974746 4.163542 0.000000 3.841234 4.592571 2.354447 2.407580 3.665049 3.063121 2.968087 1.093188 2.797697 4.049040 2.695898 3.352691 1.774600 0.000000 0.9228620 0.8708761 0.5048532 -9.97442 -9.97341 -9.97288 -9.20597 -9.20311 -9.20288 -7.03222 -7.02946 -7.02921 -7.01754 -7.01693 -7.01463 -7.01441 -7.01405 -7.01381 -6.43766 -4.65343 -4.65204 -4.65202 -0.92223 -0.83617 -0.82973 -0.82831 -0.71157 -0.64796 -0.64597 -0.53400 -0.47175 -0.46980 -0.46394 -0.44405 -0.44151 -0.41120 -0.39655 -0.39587 -0.32478 -0.29861 -0.28555 -0.28317 -0.28106 -0.27937 -0.27796 -0.22627 -0.22565 -0.04168 -0.03867 -0.03369 0.03190 0.05945 0.06577 0.07067 0.10155 0.11145 0.11721 0.13978 0.15146 0.16770 0.21819 0.22353 0.23962 0.25385 0.25728 0.27200 0.31305 0.31656 0.38575 0.44386 0.49467 0.49886 0.56554 0.59042 0.59175 0.59555 0.64534 0.68222 0.68346 0.68843 0.69498 0.70392 0.75141 0.78620 0.80101 0.80803 0.86919 0.87667 0.88170 0.91245 0.92096 1.07691 1.08113 1.08915 1.12551 1.14175 1.15257 1.52981 4.76421 4.76639 4.78111 5.86227 5.86592 5.86718 5.87509 5.87748 5.88041 5.88991 5.89137 5.89900 6.30770 8.62430 8.68035 8.69150 22.48004 22.54011 22.54125 41.54295 166.71106 217.49782 217.56508 217.57761 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72556 -100.72281 -100.72253 -76.45182 -18.71294 -9.97442 -9.97341 -9.97288 -9.20597 -9.20311 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10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22403 0.97404 1.01172 1.08810 0.91941 1.80208 1.78442 1.80168 0.22742 0.22872 0.22730 0.91437 0.69185 0.91143 0.93518 0.55754 0.90615 0.74383 1.22403 0.97401 1.01173 1.08767 0.92013 1.78355 1.80253 1.80215 0.22866 0.22743 0.22730 0.68244 0.91913 0.91708 0.52553 0.95914 0.91874 0.74383 1.22403 0.97404 1.01172 1.08833 0.91942 1.79252 1.79466 1.80096 0.22822 0.22789 0.22733 0.79254 0.82195 0.90273 0.74494 0.76320 0.88988 0.74218 1.22740 0.95241 1.02809 1.00633 0.24751 1.83276 1.83269 1.83520 0.16451 0.16455 0.16365 0.60664 0.60579 0.62353 0.33796 0.33370 0.07733 1.13255 0.85918 0.95091 1.02847 1.19871 1.20071 0.98684 0.47776 0.47756 0.31299 1.17411 0.81416 0.70966 0.88121 0.98378 0.79997 0.96542 0.24370 0.07557 0.22357 1.17411 0.81415 0.71008 0.88030 0.80162 0.97551 0.97085 0.09038 0.21401 0.23238 1.17411 0.81416 0.70919 0.88135 0.87401 0.91845 0.95668 0.12723 0.20779 0.20769 0.50677 0.21696 0.50134 0.15255 0.50700 0.21705 0.50147 0.15119 0.50200 0.15423 0.50694 0.21689 -0.1639 -0.3115 5.9839 5.9943 -78.1726 -77.3445 -80.3227 -0.0814 0.4826 0.2730 0.4406 1.2688 -1.7094 -0.0814 0.4826 0.2730 -10.8172 -12.0504 13.0449 11.8333 10.1044 -3.7223 0.0751 -0.8658 -3.7949 0.4707 -1243.7603 -1171.2753 -251.5970 -1.7741 -0.5619 0.8205 -7.8489 0.6046 -0.5219 -405.7603 -246.8827 -235.1236 8.8662 -1.1558 -0.6364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.364261 AuxInfo=1/0/N:6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)/CRV:7.1,8.4/rA:14ClClClP4O1CCCHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 5.147621 0.000000 5.153565 5.147493 0.000000 3.104585 3.106155 3.104762 0.000000 3.881566 3.891747 3.884556 1.606312 0.000000 1.875665 3.279339 4.608565 1.904931 2.961981 0.000000 4.609933 1.875524 3.280197 1.905351 2.962908 2.996307 0.000000 3.284856 4.605919 1.876035 1.904927 2.961853 2.996042 2.995099 0.000000 2.440557 3.055407 4.794168 2.527398 3.850596 1.099089 2.978730 3.352151 0.000000 2.441231 3.250620 5.478005 2.482768 3.043807 1.098452 3.457090 3.931010 1.814308 0.000000 4.801062 2.440707 3.050110 2.527142 3.848984 3.358456 1.099110 2.972710 3.039798 4.034244 0.000000 5.478732 2.440940 3.257959 2.482739 3.041148 3.929095 1.098465 3.461388 4.046108 4.286948 1.814385 0.000000 3.256353 5.477132 2.441298 2.482766 3.042179 3.459262 3.929515 1.098495 4.029770 4.293772 4.040904 4.293476 0.000000 3.064568 4.790781 2.440612 2.527803 3.850131 2.977944 3.353814 1.099104 3.031051 4.046425 3.030776 4.034930 1.814555 0.000000 0.7965262 0.7946554 0.4754990 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= 117 117 117 117 117 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2926 NPrTT= 13062 LenC2= 2616 LenP2D= 7991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 116 116 116 116 116 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1913.61328522492 -1913.04264361857 0.570641606346 -1913.78139907840 -0.738755459830 -1913.86911969790 -0.087720619502 -1913.90233083105 -0.033211133145 -1913.90476146809 -0.002430637037 -1913.90489568902 -0.000134220937 -1913.90493295147 -0.000037262443 -1913.90494936177 -0.000016410309 -1913.90495116779 -0.000001806016 -1913.90507771252 -0.000126544729 -1913.90507789266 -0.000000180142 -1913.90507783682 0.000000055839 -1913.90507790377 -0.000000066950 -1913.90507790603 -0.000000002260 -1913.90507790610 -0.000000000064 -1913.90507790611 -0.000000000011 -1913.90507790608 0.000000000023 -1913.90507791 18 1.909504231691e+03 -6.045165636266e+03 1.469885748112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45002147e-02 -1.22542994e-01 2.35426005e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 15 8 6 6 6 1 1 1 1 1 1 0.009655957 0.042063937 -0.011242437 -0.042197398 -0.011493427 -0.010838473 0.031818212 -0.027283662 -0.012825425 -0.001724142 -0.001504411 0.035357829 0.003898277 0.002873580 -0.109631907 -0.031667845 0.001352675 0.031457953 0.015277128 -0.028655437 0.030071231 0.015223206 0.024352015 0.033802236 -0.001938997 -0.000336393 0.006678575 -0.003043472 -0.005946199 -0.001906348 0.001519301 -0.001975209 0.006495749 0.005382522 -0.000334264 -0.002617046 -0.002677123 0.005861778 -0.001591353 0.000474375 0.001025018 0.006789419 0.109631907 0.024607128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1913.94803040659 -1913.94804295960 -0.000012553012 -1913.94797555165 0.000067407949 -1913.94804732619 -0.000071774537 -1913.94805199295 -0.000004666758 -1913.94805199686 -0.000000003914 -1913.94805199730 -0.000000000442 -1913.94805199736 -0.000000000052 -1913.94805199736 -0.000000000006 -1913.94805200 9 1.908188261610e+03 -5.965590407044e+03 1.430900082072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726841 -100.726805 -100.726723 -76.468924 -18.741769 -9.989795 -9.989744 -9.989739 -9.205202 -9.205154 -9.205071 -7.031582 -7.031543 -7.031466 -7.017221 -7.017176 -7.017094 -7.016585 -7.016539 -7.016458 -6.444525 -4.660564 -4.659972 -4.659971 -0.886043 -0.811616 -0.801755 -0.801710 -0.695656 -0.647107 -0.647073 -0.534287 -0.460212 -0.445714 -0.445567 -0.433008 -0.432773 -0.398508 -0.382403 -0.382332 -0.341846 -0.298452 -0.290464 -0.290427 -0.285500 -0.285465 -0.282350 -0.230894 -0.230871 -0.079774 -0.079638 -0.064323 -0.015215 0.021297 0.036379 0.036601 0.054615 0.116840 0.117250 0.134395 0.134682 0.172901 0.201813 0.236139 0.236444 0.251414 0.251545 0.286902 0.298316 0.298543 0.336599 0.424666 0.478085 0.478453 0.523489 0.589555 0.594191 0.594419 0.658695 0.659221 0.667383 0.691068 0.691350 0.715225 0.754493 0.774653 0.775031 0.817006 0.859884 0.860184 0.889017 0.906560 0.907849 1.042448 1.043476 1.094499 1.094761 1.095187 1.139931 1.446189 4.693944 4.694379 4.726030 5.861512 5.861715 5.863530 5.869410 5.871197 5.871396 5.899580 5.899652 5.905735 6.274417 8.545477 8.677930 8.678473 22.484797 22.491687 22.491829 41.473563 166.648619 217.402723 217.554792 217.555456 137.017152 137.017155 137.017154 106.131898 29.120015 15.955665 15.955626 15.955712 21.398716 21.398721 21.398711 20.479455 20.479467 20.479459 20.497909 20.497920 20.497920 20.498895 20.498903 20.498905 15.600126 14.663215 14.668853 14.668857 2.612199 2.462331 2.635174 2.634341 2.443342 1.982072 1.983395 1.924216 1.069880 1.241366 1.241719 1.420170 1.422340 1.974135 1.891084 1.891743 2.409433 2.370842 2.335259 2.333944 2.353351 2.351777 2.379069 2.166945 2.167596 2.444196 2.444160 2.651111 2.590705 1.757736 2.143037 2.143601 1.029529 1.305048 1.307552 1.363064 1.365981 1.699930 1.340064 1.416596 1.417109 1.590472 1.594097 1.463478 1.468027 1.466432 2.118100 2.597762 2.575252 2.574678 3.022298 3.129962 3.179871 3.178388 3.199706 3.201596 3.065516 3.105614 3.105285 2.563936 3.210779 2.859828 2.860327 3.109340 3.064286 3.064113 3.404670 3.170069 3.171252 3.154216 3.149080 2.645322 2.650841 2.635620 2.705605 5.046549 11.490205 11.490276 11.550491 16.523964 16.523917 16.528464 16.666477 16.527647 16.527907 16.556463 16.556612 16.567766 25.324663 34.706728 34.775567 34.775953 57.397679 57.392811 57.392795 105.852090 431.458744 561.609170 561.776101 561.776878 1.908188261610D+03 PT501.600S 2017-06-13T09:19:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl P O C C C H H H H H H 0.050747 0.044915 0.051811 1.217791 -0.625679 -0.871130 -0.863410 -0.870663 0.276268 0.346112 0.275953 0.347342 0.343766 0.276175 0.00000 -9.98979 -9.98974 -9.98974 -9.20520 -9.20515 -9.20507 -7.03158 -7.03154 -7.03147 -7.01722 -7.01718 -7.01709 -7.01659 -7.01654 -7.01646 -6.44453 -4.66056 -4.65997 -4.65997 -0.88604 -0.81162 -0.80176 -0.80171 -0.69566 -0.64711 -0.64707 -0.53429 -0.46021 -0.44571 -0.44557 -0.43301 -0.43277 -0.39851 -0.38240 -0.38233 -0.34185 -0.29845 -0.29046 -0.29043 -0.28550 -0.28546 -0.28235 -0.23089 -0.23087 -0.07977 -0.07964 -0.06432 -0.01522 0.02130 0.03638 0.03660 0.05462 0.11684 0.11725 0.13440 0.13468 0.17290 0.20181 0.23614 0.23644 0.25141 0.25154 0.28690 0.29832 0.29854 0.33660 0.42467 0.47808 0.47845 0.52349 0.58955 0.59419 0.59442 0.65870 0.65922 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0.05674 -0.02599 0.04501 0.05053 0.02670 -0.08942 0.00825 0.07800 0.02458 -0.09327 0.06931 0.13872 -0.01459 0.00246 0.08595 0.16452 -0.32118 0.28180 -0.39051 -0.76680 0.03376 -1.17552 -0.18836 1.47909 -0.41740 0.38157 -0.52944 0.33784 -0.04736 -0.38958 1.10648 -0.16412 0.31902 -0.75092 -0.47776 -0.07296 -0.41236 0.31571 0.23491 -0.09649 0.24052 0.02984 0.12890 0.26924 -0.35371 0.28331 0.71684 -0.09784 -0.17801 0.15486 -0.64254 0.52795 -0.89246 0.94249 0.59238 -0.81559 0.91173 -1.00872 -0.43483 0.67038 1.57582 -1.32117 -0.27376 -0.22328 0.10890 0.12858 -0.03929 0.11506 0.07709 -0.09513 0.00724 -0.03378 0.03855 -0.05578 0.02845 -0.02214 -0.03880 -0.03135 0.02898 -0.12348 0.12897 0.06535 0.04446 -0.00664 -0.00631 -0.00574 0.00602 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74385 1.22401 0.97430 1.01196 1.08791 0.92598 1.79962 1.78384 1.80342 0.22776 0.22920 0.22763 0.88087 0.67824 0.92803 0.90650 0.60471 0.97837 0.74385 1.22401 0.97430 1.01196 1.08788 0.92594 1.78088 1.80243 1.80358 0.22927 0.22770 0.22761 0.64246 0.91464 0.93015 0.53330 0.97533 0.98092 0.74385 1.22401 0.97430 1.01196 1.08791 0.92595 1.79460 1.78874 1.80354 0.22841 0.22856 0.22762 0.81403 0.74344 0.92959 0.82542 0.68344 0.98092 0.74225 1.22730 0.95407 1.02743 1.00352 0.39079 1.83040 1.83040 1.83189 0.16547 0.16547 0.16413 0.57233 0.57232 0.59431 0.35034 0.35077 0.07319 1.13275 0.85906 0.96565 1.02685 1.19573 1.19551 0.90850 0.50028 0.50006 0.32968 1.17439 0.81414 0.71585 0.89686 0.91294 0.72871 0.97764 0.21252 0.10565 0.26636 1.17439 0.81414 0.71583 0.89715 0.71070 0.92734 0.98116 0.09726 0.21774 0.26939 1.17439 0.81414 0.71588 0.89693 0.83786 0.80445 0.97678 0.16812 0.15438 0.26204 0.50264 0.19747 0.50028 0.15826 0.50264 0.19726 0.50027 0.15824 0.50027 0.15822 0.50267 0.19747 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl P O C C C H H H H H H -0.016201 -0.016216 -0.016285 1.153626 -0.614079 -0.805063 -0.805100 -0.804982 0.299881 0.341459 0.300096 0.341492 0.341512 0.299861 0.00000 -3.43899329e-02 -4.92086482e-02 1.62827322e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0874 -0.1251 4.1387 4.1415 -78.3576 -78.3615 -82.8969 0.0124 0.1253 0.1231 1.5144 1.5105 -3.0249 0.0124 0.1253 0.1231 -10.2510 -10.7933 -43.9259 12.4602 17.5751 -26.8074 -0.1951 0.7209 -27.2225 0.6566 -1285.6002 -1285.5899 -382.1397 1.2008 -16.3875 0.0899 -13.8782 -8.6248 -10.8054 -429.8111 -277.2756 -277.0880 -0.2420 4.4674 0.8555 0 -1913.948052 3.66E-9 1.277E-4 1.1259169,1.1230023,-2.2489191,0.0092234,0.0931429,0.0915504 C01 [X(C3H6Cl3O1P1)] -0.0343899 -0.0492086 1.6282732 @ -0.000038534 -0.000223839 -0.000026906 0.000178164 0.000069257 -0.000026874 -0.000169745 0.000159960 -0.000015763 -0.000004400 -0.000006797 0.000320559 0.000007253 0.000012031 -0.000355040 -0.000173742 0.000265584 0.000053025 -0.000104304 -0.000256981 0.000042438 0.000322026 -0.000022752 0.000055385 0.000054506 -0.000019778 -0.000020046 0.000056536 0.000007634 -0.000012959 -0.000028617 0.000056333 -0.000011887 -0.000011126 0.000044740 -0.000004842 -0.000022902 -0.000044140 0.000012119 -0.000065115 -0.000041252 -0.000009210 189.364261 AuxInfo=1/0/N:6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)/CRV:7.1,8.4/rA:14ClClClP4O1CCCHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000078565 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H6Cl3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.364261 0 1 AuxInfo=1/0/N:6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)/CRV:7.1,8.4/rA:14ClClClP4O1CCCHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19822.inp" -scrdir="/scratch/" chk=000078565-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 000078565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 31 16 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 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 (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| 0.000431 0.000145 0.053878 0.019511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.801622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.5539637310 124 264 124 49 49 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.364261 AuxInfo=1/0/N:6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)/CRV:7.1,8.4/rA:14ClClClP4O1CCCHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 5.147621 0.000000 5.153566 5.147493 0.000000 3.104585 3.106155 3.104763 0.000000 3.881566 3.891747 3.884557 1.606311 0.000000 1.875665 3.279339 4.608566 1.904931 2.961981 0.000000 4.609934 1.875524 3.280197 1.905352 2.962908 2.996307 0.000000 3.284857 4.605919 1.876035 1.904927 2.961853 2.996042 2.995098 0.000000 2.440557 3.055407 4.794169 2.527398 3.850596 1.099088 2.978730 3.352152 0.000000 2.441231 3.250620 5.478005 2.482767 3.043807 1.098452 3.457091 3.931010 1.814308 0.000000 4.801062 2.440707 3.050111 2.527142 3.848984 3.358455 1.099109 2.972710 3.039797 4.034244 0.000000 5.478733 2.440940 3.257959 2.482739 3.041148 3.929095 1.098465 3.461387 4.046109 4.286948 1.814385 0.000000 3.256353 5.477133 2.441299 2.482766 3.042179 3.459262 3.929515 1.098496 4.029771 4.293772 4.040904 4.293477 0.000000 3.064569 4.790781 2.440612 2.527803 3.850131 2.977944 3.353814 1.099103 3.031051 4.046425 3.030775 4.034929 1.814555 0.000000 C3H6Cl3OP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.364261 AuxInfo=1/0/N:6,7,8,1,2,3,5,4/E:(1,2,3)(4,5,6)/CRV:7.1,8.4/rA:14ClClClP4O1CCCHHHHHH/rB:;;;s4;s1s4;s2s4;s3s4;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;; 0.7965262 0.7946551 0.4754989 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= 2926 NPrTT= 13062 LenC2= 2616 LenP2D= 7991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 116 116 116 116 116 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1913.65756524069 -1912.82532238993 0.832242850756 -1913.75880405927 -0.933481669337 -1913.90077402026 -0.141969960996 -1913.94101789592 -0.040243875660 -1913.94153464802 -0.000516752099 -1913.90999782102 0.031536826998 -1913.94390121403 -0.033903393008 -1913.94797302987 -0.004071815842 -1913.94797386688 -0.000000837005 -1913.94805299345 -0.000079126573 -1913.94805315533 -0.000000161879 -1913.94805308363 0.000000071698 -1913.94805317835 -0.000000094713 -1913.94805318187 -0.000000003525 -1913.94805318226 -0.000000000388 -1913.94805318226 0.000000000004 -1913.94805318228 -0.000000000019 -1913.94805318 18 1.908188168070e+03 -5.965590071687e+03 1.430899886704e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 939524096 MDV= 909422578 LenX= 909422578 LenY= 909406761 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31016136. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 8.17D-15 2.22D-09 XBig12= 1.21D+02 3.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 8.17D-15 2.22D-09 XBig12= 5.51D+01 1.98D+00. 42 vectors produced by pass 2 Test12= 8.17D-15 2.22D-09 XBig12= 3.05D-01 6.82D-02. 42 vectors produced by pass 3 Test12= 8.17D-15 2.22D-09 XBig12= 3.87D-04 2.47D-03. 35 vectors produced by pass 4 Test12= 8.17D-15 2.22D-09 XBig12= 8.99D-08 4.92D-05. 4 vectors produced by pass 5 Test12= 8.17D-15 2.22D-09 XBig12= 6.84D-12 3.15D-07. 3 vectors produced by pass 6 Test12= 8.17D-15 2.22D-09 XBig12= 7.80D-16 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 210 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.832 0.027 95.724 0.032 -0.052 65.203 159.251 0.064 159.039 0.038 -0.309 138.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT288S 2017-06-13T09:21:12.000+02:00 -100.72684 -100.72680 -100.72674 -76.46893 -18.74177 -9.98979 -9.98974 -9.98974 -9.20520 -9.20515 -9.20508 -7.03158 -7.03154 -7.03148 -7.01722 -7.01717 -7.01711 -7.01659 -7.01654 -7.01647 -6.44453 -4.66057 -4.65997 -4.65997 -0.88604 -0.81162 -0.80176 -0.80171 -0.69565 -0.64711 -0.64707 -0.53429 -0.46021 -0.44571 -0.44557 -0.43301 -0.43277 -0.39851 -0.38240 -0.38233 -0.34185 -0.29845 -0.29047 -0.29043 -0.28550 -0.28547 -0.28235 -0.23089 -0.23087 -0.07977 -0.07964 -0.06432 -0.01521 0.02130 0.03637 0.03660 0.05462 0.11684 0.11725 0.13439 0.13469 0.17290 0.20182 0.23613 0.23645 0.25141 0.25155 0.28690 0.29831 0.29854 0.33659 0.42467 0.47810 0.47841 0.52350 0.58955 0.59418 0.59443 0.65869 0.65923 0.66739 0.69107 0.69135 0.71523 0.75449 0.77467 0.77500 0.81701 0.85987 0.86018 0.88902 0.90657 0.90786 1.04245 1.04348 1.09450 1.09476 1.09518 1.13993 1.44620 4.69394 4.69437 4.72602 5.86151 5.86174 5.86354 5.86941 5.87120 5.87140 5.89958 5.89965 5.90574 6.27441 8.54547 8.67792 8.67847 22.48479 22.49169 22.49182 41.47357 166.64862 217.40272 217.55479 217.55545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl P O C C C H H H H H H -0.016174 -0.016242 -0.016262 1.153574 -0.614065 -0.805084 -0.805056 -0.805009 0.299879 0.341459 0.300102 0.341495 0.341511 0.299871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Cl P O C C C -0.016174 -0.016242 -0.016262 1.153574 -0.614065 -0.163746 -0.163459 -0.163627 0.00000 4.14993533e-03 6.70707040e-03 -1.62937710e+00 9.58324753e+01 2.68235317e-02 9.57235096e+01 3.21504729e-02 -5.15789245e-02 6.52033027e+01 -6.2467 -0.0022 0.0022 0.0027 4.8300 7.8662 45.9725 52.5539 57.2441 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 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 45.9161 52.5121 57.2312 99.4383 101.6144 170.3235 206.8877 207.8807 222.2259 337.6886 338.4167 537.3467 626.6109 627.0055 676.1459 711.4834 712.1652 795.8616 796.4200 834.2076 1001.3488 1104.0864 1104.6027 1147.7887 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