Gaussian 09 GINC-KIMIK2023 CBGUSER 000177767 EM64L-G09RevD.01 14-Sep-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 110.9268 0 1 AuxInfo=1/0/N:4,5,1,2,3/E:(1,2)(3,4)/rA:7ClClOCCHH/rB:;;s1s3;s2s3s4;s4;s5;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21243.inp" -scrdir="/scratch/" chk=000177767.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 000177767 1 2 3 4 5 6 7 35 35 16 12 12 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 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 R7 1 2 3 3 4 4 5 4 5 4 5 5 6 7 1.7425 1.7415 1.4335 1.4333 1.501 1.0806 1.0807 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 1 1 1 3 5 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 3 5 6 6 6 3 4 7 7 7 118.8885 119.8615 112.0895 118.4917 119.4268 118.9398 119.8495 112.0891 118.4787 119.3975 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 1 1 6 6 4 4 4 4 5 5 5 5 2 7 2 7 -0.0738 -145.2551 145.1833 0.002 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= 903 NPrTT= 4204 LenC2= 848 LenP2D= 2982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 8.00D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02928 0.05383 0.06059 0.09961 0.16000 0.20043 0.22334 0.22609 0.24966 0.31273 0.33858 0.35904 0.35920 0.38652 0.40014 RFO step: Lambda=-5.33434559D-06. 1 2 3 0.00336782 0.00000775 0.00000000 0.00001012 0.00000559 0.00000559 R1 R2 R3 R4 R5 R6 R7 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 D1 D2 D3 D4 3.45691 3.45675 2.81543 2.81555 2.81863 2.06717 2.06717 2.06136 2.11726 1.92333 2.02067 2.14001 2.06141 2.11735 1.92342 2.02053 2.13989 0.00001 -2.62407 2.62392 -0.00016 -0.00004 -0.00002 -0.00039 -0.00040 -0.00004 -0.00018 -0.00018 -0.00032 -0.00035 -0.00018 0.00053 0.00050 -0.00033 -0.00036 -0.00018 0.00053 0.00051 0.00000 0.00013 -0.00012 0.00000 0.00090 0.00092 0.00099 0.00099 -0.00025 -0.00120 -0.00119 -0.00216 -0.00050 -0.00239 0.00203 0.00376 -0.00217 -0.00055 -0.00241 0.00205 0.00382 -0.00002 -0.00136 0.00133 -0.00001 -0.00005 -0.00001 -0.00159 -0.00162 0.00007 0.00042 0.00042 0.00012 -0.00169 -0.00064 0.00294 0.00074 0.00009 -0.00168 -0.00066 0.00299 0.00075 0.00003 0.00398 -0.00388 0.00006 0.00085 0.00092 -0.00060 -0.00063 -0.00018 -0.00077 -0.00078 -0.00205 -0.00218 -0.00304 0.00496 0.00450 -0.00209 -0.00223 -0.00307 0.00502 0.00458 0.00001 0.00262 -0.00256 0.00005 3.45775 3.45767 2.81482 2.81492 2.81845 2.06639 2.06639 2.05931 2.11508 1.92029 2.02563 2.14451 2.05932 2.11512 1.92034 2.02556 2.14447 0.00002 -2.62145 2.62137 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000535 0.000309 0.007396 0.003367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.620367e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 1 2 3 3 4 4 5 4 5 4 5 5 6 7 1.8293 1.8292 1.4899 1.4899 1.4916 1.0939 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 1 1 1 3 5 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 3 5 6 6 6 3 4 7 7 7 118.1072 121.3102 110.1986 115.7759 122.6133 118.1101 121.3153 110.2037 115.7681 122.6066 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0005 D1 D2 D3 1 1 6 4 4 4 5 5 5 2 7 2 0.0006 -150.3484 150.3397 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 110.9268 AuxInfo=1/0/N:4,5,1,2,3/E:(1,2)(3,4)/rA:7ClClOCCHH/rB:;;s1s3;s2s3s4;s4;s5;/rC:;;;;;;; 0.000000 3.235400 0.000000 2.739416 2.739162 0.000000 1.742479 2.808585 1.433455 0.000000 2.809581 1.741546 1.433287 1.501000 0.000000 2.370671 3.728853 2.168021 1.080597 2.239304 0.000000 3.730015 2.369914 2.167831 2.239085 1.080724 2.562400 0.000000 5.2444425 2.3810183 1.7806815 -9.20352 -9.20343 -7.02920 -7.02913 -7.01536 -7.01528 -7.01476 -7.01468 -1.06790 -0.81879 -0.81197 -0.62588 -0.58298 -0.51310 -0.46318 -0.43269 -0.39917 -0.36584 -0.30344 -0.29262 -0.28474 -0.27732 -0.25804 -0.02665 0.01686 0.02250 0.04282 0.11596 0.11748 0.21760 0.23062 0.28371 0.29295 0.31222 0.32952 0.35712 0.44851 0.57825 0.59657 0.60548 0.61376 0.68055 0.70652 0.73031 0.76508 0.78983 0.85323 0.87533 1.00224 1.08512 1.20097 1.54921 5.82809 5.85071 5.85982 5.88051 5.89740 5.92857 8.58751 8.74236 22.30960 22.51047 41.43182 217.46712 217.63580 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 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 -100.72280 -100.72274 -18.82966 -10.02785 -10.02774 -9.20352 -9.20343 -7.02920 -7.02913 -7.01536 -7.01528 -7.01476 -7.01468 -1.06790 -0.81879 -0.81197 -0.62588 -0.58298 -0.51310 -0.46318 -0.43269 -0.39917 -0.36584 -0.30344 -0.29262 -0.28474 -0.27732 -0.25804 -0.02665 0.01686 0.02250 0.04282 0.11596 0.11748 0.21760 0.23062 0.28371 0.29295 0.31222 0.32952 0.35712 0.44851 0.57825 0.59657 0.60548 0.61376 0.68055 0.70652 0.73031 0.76508 0.78983 0.85323 0.87533 1.00224 1.08512 1.20097 1.54921 5.82809 5.85071 5.85982 5.88051 5.89740 5.92857 8.58751 8.74236 22.30960 22.51047 41.43182 217.46712 217.63580 -0.00166 0.39718 0.00000 0.00000 0.00000 0.02955 -0.11304 -0.00004 0.00151 0.00000 -0.00005 0.00000 0.00004 0.00247 0.02130 0.02304 0.01041 0.01242 0.00376 -0.00948 0.00174 0.00559 -0.00016 -0.00030 -0.00037 -0.00024 -0.00076 0.00069 -0.00756 0.00652 0.00353 -0.00257 -0.00154 -0.00691 0.00074 -0.00272 -0.00225 -0.00253 0.00408 0.00122 -0.00476 -0.01176 0.00941 0.01029 -0.00634 0.00220 0.00668 0.00046 -0.00102 0.00204 0.00575 0.01112 -0.01103 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0.02598 -0.00002 -0.00001 -0.00015 -0.00056 -0.00008 -0.00056 -0.00042 -0.00010 -0.00007 -0.00013 0.00003 -0.00018 -0.00001 0.02399 0.02420 -0.03136 -0.11297 0.13194 0.13655 0.01939 0.12776 -0.12805 -0.01674 0.06859 -0.02035 0.05875 0.07106 -0.08052 -0.02294 -0.06484 -0.04197 0.02960 0.08577 0.00166 -0.07030 0.02237 0.00302 0.15194 -0.04925 -0.12742 -0.06236 -0.23181 -0.00252 0.00838 -0.08881 0.17703 0.11394 -0.05879 0.10226 0.14068 -0.09486 0.29593 0.27619 -0.08498 -0.91829 -1.08212 0.25182 0.01084 0.01122 0.01411 -0.01601 0.00749 0.01590 0.05114 0.02182 0.03563 0.00540 0.01217 0.00988 0.00431 0.00011 0.00003 0.00037 0.00231 -0.00161 0.00290 0.00158 0.00035 0.00039 0.00170 -0.00111 0.00169 -0.00055 -0.01020 -0.00365 0.00871 -0.01666 0.02577 0.03341 0.00833 0.05748 -0.08240 0.00888 0.12230 -0.05545 0.10017 0.11461 -0.13875 -0.18363 -0.20737 -0.15364 0.10176 1.34787 -0.19320 -1.35566 0.28004 -0.24682 1.20856 -0.73345 -1.99431 -1.97283 -0.51070 -0.11889 -0.62777 -0.04401 0.48341 -0.43396 -0.77847 0.21224 0.37781 0.17368 -0.89893 -1.44901 0.84062 2.29961 2.41303 -0.55764 -0.11544 -0.08417 -0.05396 0.19889 -0.04286 -0.06008 -0.20339 -0.12715 -0.11580 -0.09081 -0.02632 -0.04146 -0.02611 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S 0.74384 1.22402 0.97408 1.01147 1.09336 0.90679 1.79808 1.78947 1.80078 0.22734 0.22784 0.22717 0.86838 0.76045 0.90193 0.82874 0.64640 0.90324 0.74384 1.22403 0.97408 1.01146 1.09337 0.90667 1.79811 1.78945 1.80079 0.22734 0.22784 0.22716 0.86879 0.76022 0.90209 0.82898 0.64543 0.90315 1.13268 0.85891 0.98256 0.92480 1.00703 1.19998 1.13771 0.20994 0.37108 0.33374 1.17434 0.81418 0.77036 0.59580 0.89002 0.83655 0.86733 0.07355 0.09293 0.16406 1.17434 0.81418 0.77040 0.59555 0.89023 0.83676 0.86749 0.07371 0.09262 0.16413 0.51490 0.19348 0.51486 0.19360 -0.0033 0.9387 -2.5362 2.7044 -42.4766 -43.5413 -41.3887 0.0001 0.0004 -3.2082 -0.0078 -1.0725 1.0802 0.0001 0.0004 -3.2082 -0.0339 34.1654 -4.9768 -0.0071 16.0068 -2.5768 -0.0066 14.4461 -2.7106 -0.0031 -488.2042 -247.9914 -73.6240 -0.0254 0.0095 0.0081 3.3982 -0.0104 6.2442 -112.4626 -89.2134 -52.5362 -2.3576 -0.0011 -0.0003 0 0 0 0 0 0 0 110.9268 AuxInfo=1/0/N:4,5,1,2,3/E:(1,2)(3,4)/rA:7ClClOCCHH/rB:;;s1s3;s2s3s4;s4;s5;/rC:;;;;;;; 0.000000 3.392934 0.000000 2.852034 2.852058 0.000000 1.829316 2.899480 1.489860 0.000000 2.899483 1.829233 1.489927 1.491555 0.000000 2.434103 3.871173 2.198568 1.093898 2.275986 0.000000 3.871178 2.434097 2.198537 2.275916 1.093898 2.670596 0.000000 4.8880906 2.1812802 1.6400587 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= 68 68 68 68 68 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 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= 903 NPrTT= 4204 LenC2= 844 LenP2D= 2946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 8.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 68 68 68 68 68 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -1072.27657310529 -1072.24119243738 0.035380667914 -1072.32094200008 -0.079749562697 -1072.32529466530 -0.004352665219 -1072.32733334278 -0.002038677486 -1072.32759232556 -0.000258982779 -1072.32759741757 -0.000005092009 -1072.32779717084 -0.000199753273 -1072.32779724793 -0.000000077083 -1072.32779720966 0.000000038269 -1072.32779725828 -0.000000048624 -1072.32779725869 -0.000000000410 -1072.32779725873 -0.000000000034 -1072.32779725872 0.000000000001 -1072.32779726 14 1.069647892193e+03 -3.090829045244e+03 6.752679223996e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013023. IVT= 34104 IEndB= 34104 NGot= 939524096 MDV= 936401138 LenX= 936401138 LenY= 936395797 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28409043e-03 3.69325797e-01 -9.97826261e-01 1 2 3 4 5 6 7 17 17 8 6 6 1 1 0.022546275 -0.028057911 0.012146269 -0.022774929 -0.028434991 0.012350674 0.000056594 0.035594558 0.035558651 -0.011977728 0.002634981 -0.026757244 0.012107974 0.002860351 -0.027121768 0.006666968 0.007712406 -0.003120168 -0.006625155 0.007690605 -0.003056414 0.035594558 0.018818773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.33796323790 -1072.33799292679 -0.000029688882 -1072.33799147711 0.000001449673 -1072.33799396983 -0.000002492715 -1072.33799405402 -0.000000084195 -1072.33799410895 -0.000000054926 -1072.33799410909 -0.000000000141 -1072.33799410909 0.000000000000 -1072.33799411 8 1.069177286016e+03 -3.070160802677e+03 6.653059243907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013023. IVT= 34104 IEndB= 34104 NGot= 939524096 MDV= 936401138 LenX= 936401138 LenY= 936395797 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= 2485 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 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 -100.722529 -100.722511 -18.833953 -10.040037 -10.039914 -9.201345 -9.201303 -7.027487 -7.027467 -7.013406 -7.013387 -7.012765 -7.012743 -1.035504 -0.797184 -0.790892 -0.637068 -0.582601 -0.508156 -0.455001 -0.410421 -0.389383 -0.364748 -0.298075 -0.288892 -0.284967 -0.277248 -0.267005 -0.064311 -0.021242 0.003503 0.008812 0.101417 0.105649 0.215509 0.227956 0.278700 0.285440 0.302551 0.325024 0.374412 0.449793 0.581486 0.598643 0.601631 0.625665 0.682912 0.699036 0.723345 0.751409 0.786725 0.852231 0.860656 0.982545 1.070095 1.178207 1.517498 5.830332 5.852408 5.862506 5.875538 5.895883 5.924312 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-0.02840 0.00665 -0.01590 0.03922 -0.02589 -0.05835 0.06556 0.07345 0.07086 -0.06305 0.00026 0.11051 0.02811 -0.22778 0.23221 -0.15976 -0.18473 0.44131 1.62569 -1.28467 -1.16041 0.48196 0.77104 0.98935 1.40297 -0.33504 -0.16196 -0.02190 0.30751 -0.01326 0.57623 -0.53150 -0.19699 -0.11424 0.08964 1.37074 -0.45618 0.21692 -1.06595 0.47881 1.60591 -0.38469 -0.12482 -0.08397 0.04886 0.03372 -0.26152 -0.15153 0.02756 0.28435 -0.05035 -0.19217 -0.03747 0.00590 0.05810 -0.00023 0.00008 0.00029 -0.00004 -0.00023 -0.00710 -0.00132 -0.00158 0.00003 -0.00026 0.00087 -0.00029 0.00066 -0.00323 0.00213 -0.01036 -0.00272 -0.02637 -0.05955 -0.02943 -0.02066 -0.04921 -0.03803 0.01622 -0.00158 -0.04297 -0.00201 0.03991 -0.17992 -0.43284 0.38573 -0.37799 -0.14777 0.39811 0.21655 -0.64695 -0.09696 1.77951 -0.90891 -1.56313 2.31702 0.17417 0.00717 0.93334 -0.21033 -0.39031 0.01587 0.36287 0.68062 -0.67726 0.10311 -0.05982 0.30868 -1.42840 -1.02498 -1.27507 0.00267 0.10808 -0.03016 0.07418 -0.09508 -0.11755 0.01637 0.19835 0.43959 0.00726 -0.02160 -0.02072 0.04103 0.09217 0.00015 -0.00004 0.00070 -0.00020 -0.00086 0.00427 0.00118 0.00061 0.00035 0.00250 -0.00126 0.00091 -0.00062 -0.01478 0.00071 0.00372 0.02482 0.01599 0.04047 0.03456 -0.10806 0.03681 -0.02926 0.05277 0.06659 -0.00028 0.03330 -0.02757 0.19562 0.18382 0.50736 -0.32159 0.27969 0.02035 -0.10866 0.17671 1.04585 0.62618 0.47949 1.36891 -2.95230 -0.10417 -0.20972 -0.55716 0.25954 0.33487 -0.36968 -1.31469 0.07869 0.25912 -0.58456 0.13453 -0.08471 0.61945 0.92752 2.00756 -0.53182 -0.07825 -0.08117 -0.05800 0.26191 -0.03389 -0.00831 -0.14765 -0.25912 -0.00542 -0.01692 -0.05317 -0.03053 -0.05533 -0.00001 -0.00002 -0.00015 -0.00060 -0.00009 0.00009 -0.00066 -0.00009 -0.00014 0.00006 -0.00010 0.00004 0.00015 0.02482 0.02520 0.03176 -0.10208 0.14278 -0.15185 0.01052 -0.12573 0.12001 -0.02498 0.06139 -0.01926 0.03625 -0.06072 -0.08324 -0.00793 0.08394 0.00177 0.01464 0.10464 0.01399 0.06849 0.03351 0.11206 -0.02910 0.10676 -0.12782 0.08037 -0.24484 -0.03326 0.00309 0.10282 0.17298 0.15656 0.08184 -0.02850 0.10749 0.06496 0.27406 0.27410 0.14274 -0.90885 1.07103 0.25162 0.01522 0.00739 0.01817 0.01362 -0.00758 -0.01053 0.04918 -0.01898 0.03620 0.00328 0.01138 0.00938 -0.00382 0.00001 0.00010 0.00023 0.00246 -0.00124 -0.00120 0.00273 0.00048 0.00054 -0.00125 0.00118 0.00005 -0.00176 -0.01192 -0.00540 -0.00604 -0.01705 0.03204 -0.05502 0.00329 -0.07959 0.08216 -0.00428 0.11222 -0.04867 0.05212 -0.10678 -0.14445 -0.08076 0.20706 0.00365 0.02373 1.39028 0.23223 1.41659 0.09519 0.72702 -0.03546 0.98758 -1.71042 2.23159 -0.46151 -0.21289 0.77376 0.06244 0.37713 -0.48164 0.77529 0.17637 0.27032 -0.26759 -0.92283 -1.31534 -1.05272 2.13128 -2.46774 -0.42231 -0.14743 -0.05935 -0.05683 -0.17343 0.04266 0.05365 -0.17026 0.13141 -0.12230 -0.07502 -0.01292 -0.03403 0.02743 -0.00002 -0.00001 -0.00015 -0.00060 0.00009 -0.00038 -0.00054 -0.00012 -0.00011 -0.00011 0.00004 -0.00015 0.00004 0.02482 0.02535 -0.03163 -0.10210 -0.14275 -0.15187 0.01047 0.12572 -0.12003 -0.02497 0.06145 0.01921 0.03617 0.06072 -0.08323 -0.00791 -0.08395 -0.00183 0.01459 0.10462 -0.01418 -0.06847 0.03353 0.11211 0.02890 0.10673 0.12782 -0.08027 -0.24490 -0.03322 -0.00305 0.10283 0.17301 0.15652 -0.08197 0.02850 0.10748 -0.06502 0.27435 -0.27381 -0.14268 -0.90881 -1.07106 0.25158 0.01523 0.00741 0.01817 -0.01361 0.00759 0.01052 0.04919 0.01899 0.03620 -0.00328 0.01138 0.00938 0.00382 0.00010 0.00001 0.00023 0.00245 0.00125 0.00233 0.00186 0.00044 0.00058 0.00141 -0.00100 0.00151 -0.00090 -0.01192 -0.00544 0.00602 -0.01705 -0.03203 -0.05503 0.00324 0.07958 -0.08219 -0.00428 0.11232 0.04859 0.05197 0.10675 -0.14445 -0.08070 -0.20711 -0.00375 0.02354 1.39000 -0.23506 -1.41637 0.09616 0.72729 0.03387 0.98697 1.71090 -2.23109 -0.46247 -0.21254 -0.77371 0.06226 0.37772 -0.48183 -0.77479 -0.17640 0.27034 0.26755 -0.92439 1.31438 1.05268 2.13132 2.46774 -0.42194 -0.14748 -0.05946 -0.05690 0.17337 -0.04268 -0.05362 -0.17035 -0.13146 -0.12233 0.07503 -0.01288 -0.03404 -0.02744 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S 0.74386 1.22400 0.97444 1.01154 1.09461 0.91572 1.79705 1.78962 1.80033 0.22770 0.22825 0.22754 0.85166 0.75693 0.89215 0.83754 0.68888 0.91582 0.74386 1.22400 0.97444 1.01154 1.09461 0.91571 1.79707 1.78961 1.80033 0.22770 0.22825 0.22754 0.85190 0.75676 0.89210 0.83784 0.68858 0.91573 1.13281 0.85882 0.99015 0.94448 1.01060 1.16498 1.11513 0.24147 0.38127 0.35037 1.17454 0.81414 0.77084 0.63183 0.88168 0.80302 0.83063 0.05907 0.09935 0.15116 1.17454 0.81414 0.77083 0.63182 0.88184 0.80290 0.83061 0.05920 0.09925 0.15114 0.50790 0.20320 0.50790 0.20319 Mulliken charges: 1 1 2 3 4 5 6 7 Cl Cl O C C H H 0.022365 0.022430 -0.190083 -0.216250 -0.216278 0.288905 0.288911 0.00000 -6.08570849e-04 4.45008165e-01 -1.06109087e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0015 1.1311 -2.6970 2.9246 -42.5328 -43.6684 -41.4641 -0.0001 0.0015 -3.4084 0.0223 -1.1133 1.0910 -0.0001 0.0015 -3.4084 -0.0121 37.0543 -5.5146 0.0012 17.1348 -3.1151 -0.0020 15.4907 -2.9670 -0.0002 -527.4764 -264.6326 -77.0572 -0.0650 0.0658 -0.0359 4.9900 0.0516 8.2195 -120.4359 -96.0740 -55.4086 -3.2073 0.0130 -0.0119 0 -1072.3379941 7.852E-9 4.142E-4 0.0165474,-0.827707,0.8111595,-0.0000424,0.0011355,-2.534056 C01 [X(C2H2Cl2O1)] -0.0006086 0.4450082 -1.0610909 @ -0.000092452 -0.000000888 0.000033249 0.000087456 -0.000010995 0.000038660 -0.000004283 -0.000885561 -0.000197558 -0.000360639 0.000940399 -0.000011742 0.000374861 0.000974038 -0.000019100 0.000249001 -0.000505549 0.000078228 -0.000253944 -0.000511445 0.000078263 110.9268 AuxInfo=1/0/N:4,5,1,2,3/E:(1,2)(3,4)/rA:7ClClOCCHH/rB:;;s1s3;s2s3s4;s4;s5;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000177767 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(C2H2Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 110.9268 0 1 AuxInfo=1/0/N:4,5,1,2,3/E:(1,2)(3,4)/rA:7ClClOCCHH/rB:;;s1s3;s2s3s4;s4;s5;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1723.inp" -scrdir="/scratch/" chk=000177767-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 000177767 1 2 3 4 5 6 7 35 35 16 12 12 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 3 3 0 0 0 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| 0.001022 0.000427 0.009460 0.004297 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.038374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 263.3395827164 70 152 70 28 28 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 0 110.9268 AuxInfo=1/0/N:4,5,1,2,3/E:(1,2)(3,4)/rA:7ClClOCCHH/rB:;;s1s3;s2s3s4;s4;s5;/rC:;;;;;;; 0.000000 3.392934 0.000000 2.852034 2.852058 0.000000 1.829316 2.899480 1.489860 0.000000 2.899483 1.829233 1.489926 1.491554 0.000000 2.434103 3.871173 2.198568 1.093898 2.275985 0.000000 3.871178 2.434098 2.198537 2.275916 1.093898 2.670595 0.000000 C2H2Cl2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 110.9268 AuxInfo=1/0/N:4,5,1,2,3/E:(1,2)(3,4)/rA:7ClClOCCHH/rB:;;s1s3;s2s3s4;s4;s5;/rC:;;;;;;; 4.8880899 2.1812799 1.6400586 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= 903 NPrTT= 4204 LenC2= 844 LenP2D= 2946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 8.73D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 68 68 68 68 68 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -1072.28324230006 -1072.18536450515 0.097877794914 -1072.33550121420 -0.150136709044 -1072.33640465336 -0.000903439169 -1072.33742298656 -0.001018333198 -1072.33785827392 -0.000435287353 -1072.33786597603 -0.000007702118 -1072.33798605307 -0.000120077038 -1072.33798606155 -0.000000008482 -1072.33798594663 0.000000114921 -1072.33798613980 -0.000000193165 -1072.33798614105 -0.000000001247 -1072.33798614124 -0.000000000190 -1072.33798614124 -0.000000000002 -1072.33798614 14 1.069177267976e+03 -3.070160808155e+03 6.653059713219e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013135. IVT= 34216 IEndB= 34216 NGot= 939524096 MDV= 936401026 LenX= 936401026 LenY= 936395685 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= 2485 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= 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= 939523952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3979611. 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= 2485 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= 4.90D-15 4.17D-09 XBig12= 6.94D+01 3.95D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 4.90D-15 4.17D-09 XBig12= 2.65D+01 1.07D+00. 21 vectors produced by pass 2 Test12= 4.90D-15 4.17D-09 XBig12= 2.73D-01 9.95D-02. 21 vectors produced by pass 3 Test12= 4.90D-15 4.17D-09 XBig12= 6.74D-04 3.70D-03. 19 vectors produced by pass 4 Test12= 4.90D-15 4.17D-09 XBig12= 3.43D-07 1.36D-04. 3 vectors produced by pass 5 Test12= 4.90D-15 4.17D-09 XBig12= 2.26D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 4.90D-15 4.17D-09 XBig12= 3.19D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 109 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 39.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.184 0.000 45.582 0.000 3.988 24.502 73.751 0.001 91.227 0.001 1.555 41.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT57S 2017-09-14T12:51:34.000+02:00 -100.72253 -100.72251 -18.83396 -10.04004 -10.03991 -9.20134 -9.20130 -7.02749 -7.02747 -7.01340 -7.01338 -7.01276 -7.01274 -1.03551 -0.79718 -0.79089 -0.63707 -0.58260 -0.50816 -0.45500 -0.41042 -0.38938 -0.36475 -0.29807 -0.28889 -0.28497 -0.27725 -0.26701 -0.06431 -0.02124 0.00351 0.00882 0.10141 0.10565 0.21551 0.22794 0.27869 0.28546 0.30253 0.32502 0.37442 0.44979 0.58148 0.59864 0.60163 0.62566 0.68291 0.69904 0.72334 0.75141 0.78672 0.85223 0.86066 0.98255 1.07006 1.17820 1.51750 5.83031 5.85233 5.86249 5.87548 5.89587 5.92428 8.57556 8.70592 22.28672 22.50026 41.41056 217.44802 217.59026 1-A. 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