Gaussian 09 GINC-KIMIK2033 CBGUSER 000136439 EM64L-G09RevD.01 10-Jul-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 75.47380000000001 0 1 AuxInfo=1/0/N:4,3,1,2/rA:9ClOCCHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23954.inp" -scrdir="/scratch/" chk=000136439.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 000136439 1 2 3 4 5 6 7 8 9 35 16 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 1.6753 1.4197 1.5139 1.0957 1.0958 1.0936 1.095 1.095 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 1 2 2 2 4 4 5 3 3 3 7 7 8 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 6 5 6 6 7 8 9 8 9 9 113.664 109.0035 109.6652 109.6611 109.7536 109.7584 108.9874 110.9447 110.6198 110.6211 108.825 108.8277 106.8885 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 1 1 1 2 2 2 5 5 5 6 6 6 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 6 7 8 9 7 8 9 7 8 9 180.0 -59.8229 59.8195 180.0 -59.1243 59.12 59.8775 -179.2469 -61.0026 -59.8796 60.9961 179.2404 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 43 100 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 9 9 9 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= 741 NPrTT= 3501 LenC2= 723 LenP2D= 2698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 7.52D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01432 0.05424 0.05708 0.05932 0.05990 0.10703 0.13237 0.15845 0.16000 0.16310 0.18422 0.22544 0.29032 0.31276 0.34156 0.34239 0.34268 0.34297 0.35795 0.42967 RFO step: Lambda=-1.31274327D-05 EMin= 5.82122341D-03 1 2 3 0.00168258 0.00000154 0.00000000 0.00000168 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 3.54325 2.80028 2.90314 2.09247 2.09247 2.09232 2.08312 2.08312 1.92805 1.79348 1.92621 1.92621 1.95150 1.95150 1.91244 1.89967 1.93651 1.93651 1.89362 1.89361 1.90294 3.14159 -1.05822 1.05822 3.14158 -1.05914 1.05912 1.07590 -3.12482 -1.00655 -1.07593 1.00654 3.12480 0.00042 -0.00098 -0.00045 -0.00032 -0.00032 -0.00080 0.00019 0.00019 -0.00080 -0.00024 0.00011 0.00011 -0.00014 -0.00014 0.00026 -0.00024 0.00015 0.00015 0.00009 0.00009 -0.00024 0.00000 -0.00024 0.00024 0.00000 0.00005 -0.00005 0.00007 0.00012 0.00002 -0.00007 -0.00002 -0.00012 -0.00010 0.00000 0.00000 0.00006 0.00006 0.00001 0.00004 0.00004 -0.00008 -0.00017 0.00006 0.00006 0.00006 0.00006 -0.00007 -0.00019 0.00008 0.00008 -0.00002 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00279 -0.00192 -0.00129 -0.00119 -0.00119 -0.00227 0.00039 0.00039 -0.00270 -0.00104 0.00008 0.00008 -0.00159 -0.00159 0.00373 -0.00022 0.00036 0.00036 0.00096 0.00097 -0.00238 0.00000 -0.00239 0.00239 0.00001 0.00127 -0.00127 0.00126 0.00253 -0.00001 -0.00125 0.00001 -0.00252 0.00269 -0.00192 -0.00129 -0.00112 -0.00112 -0.00226 0.00043 0.00043 -0.00279 -0.00122 0.00014 0.00014 -0.00153 -0.00153 0.00366 -0.00041 0.00044 0.00044 0.00094 0.00095 -0.00231 0.00000 -0.00239 0.00239 0.00001 0.00117 -0.00117 0.00126 0.00243 0.00009 -0.00125 -0.00009 -0.00242 3.54595 2.79836 2.90185 2.09134 2.09134 2.09006 2.08355 2.08355 1.92526 1.79226 1.92635 1.92635 1.94997 1.94997 1.91610 1.89926 1.93695 1.93695 1.89456 1.89456 1.90062 3.14159 -1.06061 1.06061 3.14159 -1.05797 1.05796 1.07716 -3.12239 -1.00647 -1.07718 1.00645 3.12238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000976 0.000321 0.004192 0.001683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.580076e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 1 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 1.875 1.4818 1.5363 1.1073 1.1073 1.1072 1.1023 1.1023 -DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 1 2 2 2 4 4 5 3 3 3 7 7 8 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 6 5 6 6 7 8 9 8 9 9 110.4691 102.7586 110.3637 110.3637 111.8127 111.8127 109.5747 108.8432 110.9539 110.9541 108.4963 108.4958 109.0302 -DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 1 1 1 2 2 2 5 5 5 6 6 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 6 7 8 9 7 8 9 7 8 179.9998 -60.6316 60.6313 179.9993 -60.6843 60.6834 61.6446 -179.039 -57.6713 -61.646 57.6704 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:4,3,1,2/rA:9ClOCCHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;; 0.000000 1.675295 0.000000 2.594470 1.419664 0.000000 3.934275 2.388936 1.513897 0.000000 2.807683 2.064727 1.095748 2.147988 0.000000 2.807595 2.064684 1.095758 2.148056 1.784000 0.000000 4.748134 3.345109 2.161341 1.093573 2.495147 2.495238 0.000000 4.234892 2.649190 2.158341 1.094984 3.062614 2.498301 1.779795 0.000000 4.234913 2.649202 2.158402 1.095043 2.498315 3.062729 1.779873 1.759200 0.000000 33.6371020 2.6388414 2.5242020 -7.04018 -7.02000 -7.01949 -1.00020 -0.75673 -0.67081 -0.56176 -0.47006 -0.44067 -0.39525 -0.35845 -0.34853 -0.31797 -0.30381 -0.25953 -0.21066 -0.08935 0.09636 0.10566 0.11625 0.16570 0.16660 0.18768 0.19229 0.25702 0.26981 0.28072 0.28083 0.34779 0.42481 0.56549 0.57946 0.64438 0.66405 0.74195 0.74317 0.85489 0.87370 0.94884 0.96367 1.05549 1.07938 1.08094 1.23450 1.55506 5.83683 5.83816 5.88690 8.54569 22.47385 22.61438 41.43456 217.40820 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 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 -100.73079 -18.81083 -9.95392 -9.89719 -9.21008 -7.04018 -7.02000 -7.01949 -1.00020 -0.75673 -0.67081 -0.56176 -0.47006 -0.44067 -0.39525 -0.35845 -0.34853 -0.31797 -0.30381 -0.25953 -0.21066 -0.08935 0.09636 0.10566 0.11625 0.16570 0.16660 0.18768 0.19229 0.25702 0.26981 0.28072 0.28083 0.34779 0.42481 0.56549 0.57946 0.64438 0.66405 0.74195 0.74317 0.85489 0.87370 0.94884 0.96367 1.05549 1.07938 1.08094 1.23450 1.55506 5.83683 5.83816 5.88690 8.54569 22.47385 22.61438 41.43456 217.40820 0.39718 0.00000 0.00000 0.00000 -0.11684 0.00146 -0.00012 0.00000 0.01302 0.02730 0.01807 0.00737 0.01067 0.00000 0.00108 -0.00145 0.00000 -0.00002 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-0.08981 0.09866 -0.66228 0.05658 -0.65130 0.14198 -0.29331 0.13580 0.31577 0.21983 -0.43508 -0.87878 0.00886 -1.33198 0.58360 -1.62237 -0.99564 -1.22611 0.17969 -0.21572 -0.02385 -0.01624 -0.06009 -0.06070 -0.10864 -0.14259 -0.00088 -0.01206 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 8 H 1S 2S 9 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|8 H 1S|2S|9 H 1S|2S 0.74390 1.22394 0.97463 1.01149 1.11842 0.88113 1.77833 1.80194 1.80600 0.22939 0.22733 0.22748 0.61299 0.91552 0.96229 0.40072 0.89140 1.00279 1.13255 0.85913 0.96259 0.97089 0.84508 1.10785 1.41577 0.21275 0.39301 0.51007 1.17436 0.81427 0.75482 0.55985 0.79977 0.83579 0.98000 0.02957 0.09379 0.18543 1.17419 0.81437 0.72878 0.66911 0.86695 0.92416 0.94567 0.12426 0.18883 0.23455 0.52016 0.26792 0.52016 0.26793 0.50959 0.27053 0.51149 0.25142 0.51146 0.25146 1.6237 -1.4897 0.0000 2.2036 -29.3903 -31.8685 -31.2450 0.4776 0.0000 0.0001 1.4443 -1.0339 -0.4104 0.4776 0.0000 0.0001 26.1997 3.9624 -0.0001 10.6812 -0.4933 -0.0002 10.5288 1.4986 0.0001 0.0000 -495.3515 -67.3505 -43.2398 -3.1428 -0.0010 -6.7244 -0.0001 -0.0004 -0.0002 -96.0568 -96.5535 -16.9105 0.0001 0.0003 -0.6384 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:4,3,1,2/rA:9ClOCCHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;; 0.000000 1.875010 0.000000 2.766733 1.481846 0.000000 4.090165 2.358289 1.536276 0.000000 2.956272 2.136328 1.107287 2.202362 0.000000 2.956268 2.136328 1.107287 2.202361 1.809346 0.000000 4.916623 3.339033 2.164444 1.107209 2.538919 2.538927 0.000000 4.378160 2.605576 2.187818 1.102340 3.117281 2.543478 1.793173 0.000000 4.378160 2.605570 2.187820 1.102340 2.543487 3.117282 1.793168 1.795201 0.000000 29.6144360 2.4193860 2.3034041 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= 58 58 58 58 58 MxSgAt= 9 MxSgA2= 9. 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 9 9 9 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 9 9 9 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 9 9 9 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= 741 NPrTT= 3501 LenC2= 723 LenP2D= 2663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 8.41D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 57 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -614.030121421125 -614.038640681221 -0.008519260096 -614.121772642789 -0.083131961568 -614.126628975246 -0.004856332457 -614.136119773360 -0.009490798115 -614.136191860831 -0.000072087471 -614.136202502595 -0.000010641764 -614.136202629533 -0.000000126938 -614.136201316165 0.000001313368 -614.136201378702 -0.000000062537 -614.136201378202 0.000000000500 -614.136201380001 -0.000000001799 -614.136201380268 -0.000000000267 -614.136201380269 -0.000000000001 -614.136201380268 0.000000000001 -614.136201380 15 6.125957883430e+02 -1.782314914249e+03 3.916283762682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.38823271e-01 -5.86090441e-01 -1.22265940e-05 1 2 3 4 5 6 7 8 9 17 8 6 6 1 1 1 1 1 -0.082541245 -0.032276264 0.000000175 0.063020971 0.063264191 0.000003686 0.017510561 -0.028182915 -0.000002612 -0.002141407 0.014312815 0.000019599 -0.001093986 -0.007898763 0.006553092 -0.001082978 -0.007896624 -0.006547550 0.002910492 -0.006025576 0.000003514 0.001711199 0.002364935 -0.005686694 0.001706393 0.002338201 0.005656790 0.082541245 0.025442820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -614.154162522101 -614.154203897588 -0.000041375487 -614.154198924795 0.000004972792 -614.154208228613 -0.000009303818 -614.154210806549 -0.000002577936 -614.154517538306 -0.000306731757 -614.154517640428 -0.000000102122 -614.154517640482 -0.000000000054 -614.154517641169 -0.000000000688 -614.154517641393 -0.000000000223 -614.154517641467 -0.000000000075 -614.154517641466 0.000000000001 -614.154517641 12 6.120922609164e+02 -1.766044652496e+03 3.839257243942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2371664. IVT= 29356 IEndB= 29356 NGot= 939524096 MDV= 938030125 LenX= 938030125 LenY= 938026320 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.45776 -1.10886 -0.00002 2.10117 0.00026 0.57050 0.29904 0.00000 0.01814 0.02022 -0.00587 -0.09460 -0.11770 -0.03078 -0.00167 -0.00001 0.00003 -0.00028 -0.00042 -0.00018 0.00000 0.00007 0.00000 0.00693 -0.03615 0.08579 -0.10415 0.01612 -0.10648 -0.10424 0.10496 -0.20351 0.05562 -0.06499 0.00034 -0.00926 -0.01987 -0.05125 -0.00449 -0.02174 -0.01021 0.13910 0.09794 0.03773 0.04045 0.07137 -0.04735 0.04452 0.00741 -0.04485 0.01780 -0.08307 -0.01210 -0.17524 -0.07442 -0.21364 0.12104 -0.14324 0.33807 0.24560 0.78287 0.64075 0.70972 -0.64446 0.14316 0.00050 -0.00904 0.00279 0.01297 0.02193 0.01195 -0.00210 0.00257 0.00002 0.00000 0.00073 0.00398 0.00058 0.00038 -0.00027 -0.00021 -0.01029 -0.00383 0.00938 -0.02508 0.01060 -0.05773 -0.07663 0.06749 -0.12776 0.06258 -0.08660 -0.00751 -0.06228 -0.00758 -0.36522 -0.26126 -0.98602 -0.07420 1.51213 1.18874 1.05415 -0.24588 0.10271 -0.57082 -0.20955 -0.04269 -0.58153 0.25315 -0.04083 -0.17854 -0.34112 -0.21128 -0.34531 -0.70736 -0.13759 -1.47605 -0.27003 -1.50069 -1.19619 -1.16896 0.14008 -0.28277 0.02100 -0.00732 -0.05135 -0.04058 -0.10586 -0.14036 0.00778 -0.00774 -0.00001 0.00003 -0.00028 -0.00042 -0.00018 0.00000 0.00007 0.00000 0.00693 -0.03615 0.08579 -0.10415 0.01612 0.10648 -0.10424 0.10496 0.20351 0.05562 0.06499 0.00034 0.00926 -0.01987 -0.05126 -0.00449 -0.02174 -0.01022 -0.13910 0.09795 -0.03770 0.04046 -0.07137 -0.04736 -0.04453 0.00741 -0.04486 0.01780 -0.08308 0.01210 -0.17524 0.07440 -0.21365 0.12103 -0.14324 0.33807 0.24558 -0.78288 0.64090 -0.70957 -0.64447 0.14315 -0.00050 -0.00904 0.00279 0.01297 0.02193 0.01195 -0.00209 0.00257 0.00002 0.00000 0.00073 0.00398 0.00058 0.00038 -0.00027 0.00021 -0.01029 -0.00383 0.00938 -0.02508 0.01060 0.05772 -0.07663 0.06749 0.12776 0.06258 0.08659 -0.00751 0.06228 -0.00758 -0.36524 -0.26125 -0.98599 -0.07431 -1.51215 1.18911 -1.05373 -0.24586 -0.10269 -0.57081 0.20953 -0.04269 -0.58154 0.25315 -0.04084 0.17854 -0.34113 0.21123 -0.34535 -0.70736 -0.13760 -1.47605 -0.27001 1.50071 -1.19643 1.16868 0.14010 -0.28276 -0.02100 -0.00732 -0.05135 -0.04058 -0.10586 -0.14036 0.00778 -0.00774 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 8 H 1S 2S 9 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|8 H 1S|2S|9 H 1S|2S 0.74391 1.22391 0.97504 1.01177 1.11451 0.90290 1.77775 1.80133 1.80534 0.23016 0.22788 0.22788 0.58948 0.90026 0.94936 0.50100 0.92831 1.01567 1.13287 0.85887 0.98870 0.96488 0.78352 1.04444 1.41480 0.25725 0.36885 0.50717 1.17447 0.81427 0.75625 0.59152 0.77648 0.81990 0.97311 0.03919 0.08399 0.20314 1.17423 0.81438 0.72855 0.68435 0.85366 0.91613 0.94506 0.12685 0.18494 0.23389 0.51347 0.26706 0.51347 0.26706 0.50390 0.27715 0.50775 0.25010 0.50775 0.25010 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O C C H H H H H 0.073514 -0.321351 -0.232316 -0.662028 0.219470 0.219470 0.218952 0.242145 0.242146 0.00000 8.37885605e-01 -6.21953387e-01 6.90396792e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1297 -1.5808 0.0000 2.6523 -29.5740 -31.6101 -31.3576 0.5773 0.0000 0.0000 1.2732 -0.7628 -0.5104 0.5773 0.0000 0.0000 31.0203 2.6332 -0.0004 12.2653 -1.0434 0.0000 12.3378 0.9715 -0.0001 0.0000 -538.8472 -71.1016 -43.7147 -1.5329 0.0011 -6.5497 0.0002 0.0010 0.0000 -104.9358 -104.4127 -17.3639 0.0000 0.0004 -0.3473 0 -614.1545176 9.008E-9 4.457E-4 0.9466125,-0.5671601,-0.3794524,0.4291875,0.0000108,-0.0000073 C01 [X(C2H5Cl1O1)] 0.8378856 -0.6219534 0.0000007 @ -0.000309066 -0.000273555 -0.000000004 0.001323240 -0.000036762 -0.000000033 -0.000914609 -0.000352797 0.000000280 0.000147977 -0.001110707 0.000000211 0.000166680 0.000430619 -0.000072947 0.000166634 0.000430502 0.000072843 -0.000702530 0.000372975 -0.000000469 0.000061139 0.000269732 -0.000016276 0.000060535 0.000269993 0.000016395 75.47380000000001 AuxInfo=1/0/N:4,3,1,2/rA:9ClOCCHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000136439 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 21 C1[X(C2H5ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 75.47380000000001 0 1 AuxInfo=1/0/N:4,3,1,2/rA:9ClOCCHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5938.inp" -scrdir="/scratch/" chk=000136439-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 000136439 1 2 3 4 5 6 7 8 9 35 16 12 12 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001292 0.000445 0.011957 0.003852 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.676634e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 155.8721594736 58 128 58 21 21 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 9 9 9 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:4,3,1,2/rA:9ClOCCHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;; 0.000000 1.875009 0.000000 2.766732 1.481846 0.000000 4.090164 2.358288 1.536276 0.000000 2.956271 2.136328 1.107287 2.202362 0.000000 2.956269 2.136328 1.107288 2.202361 1.809347 0.000000 4.916623 3.339033 2.164444 1.107209 2.538920 2.538927 0.000000 4.378159 2.605575 2.187818 1.102340 3.117282 2.543478 1.793174 0.000000 4.378160 2.605571 2.187820 1.102340 2.543488 3.117282 1.793167 1.795202 0.000000 C2H5ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 75.47380000000001 AuxInfo=1/0/N:4,3,1,2/rA:9ClOCCHHHHH/rB:s1;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;; 29.6144278 2.4193867 2.3034048 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= 741 NPrTT= 3501 LenC2= 723 LenP2D= 2663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 58 RedAO= T EigKep= 8.41D-03 NBF= 58 NBsUse= 58 1.00D-06 EigRej= -1.00D+00 NBFU= 58 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= 57 57 57 57 57 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 0 1 -614.045323673307 -614.028351243142 0.016972430165 -614.129192143638 -0.100840900496 -614.129447779179 -0.000255635541 -614.153946902817 -0.024499123638 -614.154202529927 -0.000255627110 -614.154222456399 -0.000019926472 -614.154223481598 -0.000001025199 -614.154537143087 -0.000313661490 -614.154537237071 -0.000000093984 -614.154537096499 0.000000140573 -614.154537253342 -0.000000156843 -614.154537254542 -0.000000001200 -614.154537254565 -0.000000000024 -614.154537254569 -0.000000000004 -614.154537255 15 6.120922872251e+02 -1.766044840057e+03 3.839258561038e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2371760. IVT= 29452 IEndB= 29452 NGot= 402653184 MDV= 401159117 LenX= 401159117 LenY= 401155312 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= 1711 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= 9. Will process 10 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111 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= 402653032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2343422. 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= 1711 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 2.59D-15 3.33D-09 XBig12= 1.22D+02 7.54D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.59D-15 3.33D-09 XBig12= 4.98D+01 2.79D+00. 27 vectors produced by pass 2 Test12= 2.59D-15 3.33D-09 XBig12= 2.29D-01 1.40D-01. 27 vectors produced by pass 3 Test12= 2.59D-15 3.33D-09 XBig12= 3.70D-04 4.43D-03. 13 vectors produced by pass 4 Test12= 2.59D-15 3.33D-09 XBig12= 5.32D-08 4.57D-05. 2 vectors produced by pass 5 Test12= 2.59D-15 3.33D-09 XBig12= 2.08D-12 3.58D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 123 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 38.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.396 -1.665 27.870 0.000 0.000 24.120 116.014 -11.034 46.174 0.000 0.000 34.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT54.700S 2017-07-10T18:48:32.000+02:00 -100.72208 -18.82597 -9.96242 -9.90776 -9.19825 -7.02822 -7.00901 -7.00857 -0.94096 -0.73761 -0.67591 -0.56211 -0.44850 -0.43334 -0.37938 -0.35429 -0.34110 -0.32131 -0.29398 -0.26577 -0.22252 -0.14592 0.06788 0.09677 0.10294 0.15547 0.15776 0.18254 0.18443 0.25245 0.26348 0.27706 0.28541 0.32611 0.40364 0.56232 0.58953 0.64411 0.67018 0.74125 0.74750 0.84156 0.88630 0.92167 0.94731 1.05220 1.06347 1.07539 1.22811 1.49975 5.84729 5.84956 5.89437 8.53387 22.46203 22.59670 41.39235 217.38678 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 Cl O C C H H H H H 0.073530 -0.321356 -0.232333 -0.662030 0.219472 0.219472 0.218953 0.242146 0.242146 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Cl O C C 0.073530 -0.321356 0.206612 0.041214 0.00000 8.24943600e-01 6.38919627e-01 -1.24880923e-06 6.23964757e+01 -1.66457729e+00 2.78695956e+01 1.04577455e-04 -2.68592016e-05 2.41197775e+01 -0.0055 -0.0045 -0.0029 19.0670 33.2357 34.5790 112.6418 229.3273 229.5297 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 112.1954 229.2666 229.4712 349.8319 649.4236 819.7253 830.5736 995.3385 1101.7983 1132.8576 1225.1446 1339.1781 1384.3908 1450.5638 1479.7821 1494.1190 2981.1874 2992.8428 3044.1097 3089.0309 3118.3415 4.2162 1.1127 3.9962 4.5571 8.8982 2.7461 1.0758 3.0529 2.2277 1.3418 1.1987 1.2760 1.2024 1.0406 1.0465 1.0840 1.0535 1.0389 1.1098 1.0956 1.1022 0.0313 0.0345 0.1240 0.3286 2.2111 1.0872 0.4372 1.7820 1.5933 1.0146 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