Gaussian 09 GINC-KIMIK2028 CBGUSER 000070090 EM64L-G09RevD.01 9-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 159.895961 0 1 AuxInfo=1/0/N:7,1,2,6,5,4,3/E:(2,3)/CRV:1.2,4.2,5.1,6.1,7.4/rA:7ClClP4O1O1N2C2/rB:;s1s2;s3;;s3;s5s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-546.inp" -scrdir="/scratch/" chk=000070090.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 000070090 1 2 3 4 5 6 7 35 35 31 16 16 14 12 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 3 3 1 0 0 2 0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 1 2 3 3 5 6 3 3 4 6 7 7 2.0161 2.0152 1.5071 1.6138 1.1762 1.1725 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 1 1 1 2 2 4 3 3 3 3 3 3 3 6 2 4 6 4 6 6 7 100.8313 108.8186 110.2511 108.1305 108.6406 118.6658 114.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A8 A9 5 5 7 7 6 6 1 1 -1 -2 180.0672 estimate D2E/DX2|estimate D2E/DX2 180.0525 D1 D2 D3 1 2 4 3 3 3 6 6 6 7 7 7 -66.4048 -176.0286 60.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 28 100 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= 1485 NPrTT= 6930 LenC2= 1329 LenP2D= 4279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.12D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01256 0.03667 0.06254 0.13076 0.15218 0.16341 0.19238 0.22499 0.23538 0.25306 0.30296 0.39401 0.72145 1.16179 1.19381 RFO step: Lambda=-3.64577269D-06. 1 2 3 0.00319987 0.00007186 0.00000025 0.00012862 0.00000070 0.00000067 R1 R2 R3 R4 R5 R6 A1 A2 A3 A4 A5 A6 A7 A8 A9 D1 D2 D3 4.23347 4.22387 2.98264 3.17870 2.27775 2.30648 1.79293 2.01285 1.77633 2.01252 1.77448 2.05564 3.10174 3.14490 3.15459 -1.38788 3.04814 0.83110 0.00003 0.00063 -0.00063 0.00032 0.00026 -0.00100 -0.00021 -0.00028 0.00020 -0.00011 0.00008 0.00032 -0.00002 0.00010 -0.00028 -0.00007 0.00008 -0.00005 -0.00179 -0.00042 -0.00023 0.00183 0.00019 -0.00023 -0.00006 -0.00070 0.00061 -0.00027 0.00014 0.00039 0.00106 0.00032 -0.00245 0.00003 -0.00011 -0.00013 0.00167 0.00327 -0.00083 -0.00120 0.00019 -0.00116 -0.00115 -0.00077 0.00023 -0.00027 0.00064 0.00124 0.00528 -0.00068 -0.00383 -0.00228 -0.00130 -0.00228 -0.00013 0.00285 -0.00107 0.00064 0.00038 -0.00139 -0.00121 -0.00147 0.00083 -0.00054 0.00077 0.00163 0.00635 -0.00036 -0.00628 -0.00225 -0.00141 -0.00241 4.23334 4.22672 2.98157 3.17933 2.27813 2.30509 1.79172 2.01139 1.77716 2.01198 1.77525 2.05727 3.10809 3.14454 3.14831 -1.39013 3.04673 0.82870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001001 0.000361 0.005727 0.003270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.709872e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 1 2 3 3 5 6 3 3 4 6 7 7 2.2403 2.2352 1.5783 1.6821 1.2053 1.2205 -DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.001 A1 A2 A3 A4 A5 A6 A7 1 1 1 2 2 4 3 3 3 3 3 3 3 6 2 4 6 4 6 6 7 102.7274 115.3281 101.776 115.309 101.6701 117.7795 177.7168 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0 A8 5 7 6 1 -1 180.1894 -DE/DX|=|0.0001 D1 D2 1 2 3 3 6 6 7 7 -79.5199 174.6457 -DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 159.895961 AuxInfo=1/0/N:7,1,2,6,5,4,3/E:(2,3)/CRV:1.2,4.2,5.1,6.1,7.4/rA:7ClClP4O1O1N2C2/rB:;s1s2;s3;;s3;s5s6;/rC:;;;;;;; 0.000000 3.106887 0.000000 2.016092 2.015227 0.000000 2.880335 2.867543 1.507124 0.000000 3.953395 5.173190 3.349406 3.791700 0.000000 2.986862 2.957111 1.613806 2.685004 2.348660 0.000000 3.299545 4.044506 2.350158 3.066674 1.176151 1.172510 0.000000 2.3239662 1.1780166 0.9800708 -14.10480 -10.11192 -9.24050 -9.23320 -7.06553 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-0.05646 -0.05805 0.07441 -0.03147 -0.01141 0.05944 0.02500 -0.03258 0.01524 -0.01061 0.00426 0.04029 0.00698 -0.21070 -0.13842 0.18221 0.10044 -0.21493 -0.18375 -0.28906 1.19174 1.06184 2.08182 -1.16813 0.04951 -0.35983 -0.23620 -0.21038 -0.07377 -0.47739 -0.02018 -0.28203 -0.13173 0.39547 0.53511 -0.79035 -0.41592 0.05358 1.02941 1.14539 0.23174 0.55509 0.26232 -0.09587 -0.34050 -0.32012 -2.16564 -0.33180 0.96455 -0.03336 0.03856 -0.24254 -0.16895 0.14611 0.00376 0.00918 0.00311 0.00620 -0.33736 -0.00015 -0.05332 0.13399 -0.20049 0.12989 -0.00323 -0.07825 -0.00018 -0.01267 -0.00003 -0.00004 0.00004 -0.00063 0.00025 0.00080 -0.00027 -0.00086 -0.00108 -0.00008 0.00007 0.00081 -0.00014 -0.00001 0.00011 0.00028 0.00209 0.00093 0.00004 0.00068 0.00462 -0.01288 -0.01780 -0.00126 -0.02608 0.00194 0.05323 -0.04945 0.02273 0.07207 -0.00874 0.01681 0.01841 -0.03745 -0.01159 0.01223 0.00894 0.02332 -0.01427 0.10401 -0.07669 -0.33179 0.16339 0.03005 -0.20793 0.20547 1.61561 -0.32538 0.11967 -0.33245 -0.51631 -0.01477 -0.17630 -0.05257 0.46390 0.41484 0.15977 -0.15084 0.04569 0.26655 0.21841 -0.02845 -0.21003 -0.56475 0.37942 0.01993 -0.95182 0.39372 -0.64616 0.44772 -1.15759 0.34185 -0.54411 -0.01135 0.64627 -0.13462 -0.10964 0.02858 -0.03565 -0.03594 0.05041 -0.01863 -0.04678 -0.02761 -0.02567 0.03142 0.09142 0.01724 -0.06204 0.06493 -0.02928 -0.00743 0.00452 0.01870 0.00003 -0.00003 -0.00004 -0.00048 0.00007 0.00053 -0.00005 0.00076 -0.00100 0.00018 0.00015 -0.00008 -0.00012 0.00003 0.00001 -0.00083 0.00219 -0.00018 0.00100 0.00147 0.00294 -0.01606 -0.00516 -0.00276 -0.02030 -0.03414 0.01470 0.03851 0.05942 0.02476 0.05923 0.01799 0.01088 -0.01004 -0.02282 -0.00449 -0.00752 0.03123 -0.00296 -0.00563 0.33013 -0.00127 -0.16313 -0.24964 0.18660 0.19072 0.76952 1.27171 -0.49955 -0.16658 0.06073 -0.12207 0.05183 -0.39267 -0.38923 0.41804 0.06658 -0.19524 0.08878 0.20629 0.09880 -0.34051 0.13367 0.24461 -0.45578 0.64151 -0.24215 0.46694 -1.23807 0.72579 0.01122 0.27090 -0.41936 -0.16948 0.43570 -0.06551 -0.15851 -0.02031 0.03015 -0.00838 -0.00039 -0.00254 0.00402 -0.03616 0.04258 -0.07154 0.05412 0.00673 -0.04322 0.05064 -0.01016 0.00819 -0.01537 0.00870 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74388 1.22395 0.97471 1.01144 1.09237 0.92314 1.80145 1.78569 1.80117 0.22714 0.22793 0.22680 0.90972 0.71381 0.90991 0.94119 0.61494 0.92009 0.74388 1.22395 0.97469 1.01141 1.09302 0.92088 1.78823 1.79954 1.80051 0.22775 0.22727 0.22688 0.74618 0.88585 0.90097 0.68669 0.88411 0.91188 0.74225 1.22732 0.95280 1.02726 1.04019 0.43058 1.83203 1.83115 1.83490 0.16287 0.16248 0.16330 0.61405 0.61473 0.62501 0.41245 0.39414 0.28871 1.13265 0.85905 0.96587 0.99424 1.18664 1.18369 0.98404 0.44360 0.44114 0.28451 1.13263 0.85897 1.00172 0.81617 1.08440 1.12729 1.14976 0.20513 0.32797 0.34451 1.15936 0.83057 0.85838 0.72354 0.96522 1.06101 1.07897 -0.05663 0.29623 0.31375 1.17442 0.81421 0.79857 0.13109 0.92979 0.82606 0.82414 0.03154 0.13441 0.12216 -1.2053 0.2352 2.3755 2.6741 -63.0983 -60.6288 -65.4511 -1.4167 1.0554 -0.6123 -0.0389 2.4306 -2.3917 -1.4167 1.0554 -0.6123 -80.5748 20.1830 -8.4621 -31.0911 10.5189 -2.2953 -35.7819 5.7457 -7.7525 0.4261 -950.4408 -390.8187 -231.7957 -17.7919 -41.5021 -10.4372 4.4469 -29.3242 7.6266 -215.3669 -189.2369 -102.4942 3.9436 -11.7409 -3.1372 0 0 0 0 0 0 0 159.895961 AuxInfo=1/0/N:7,2,6,5,4,3;1/CRV:1.2,3.2,4.1,5.1;/rA:7Cl0ClPO1O1N2C2/rB:;s2;s3;;s3;s5s6;/rC:;;;;;;; 0.000000 3.495871 0.000000 2.240254 2.235177 0.000000 3.245800 3.240912 1.578343 0.000000 5.057934 5.095013 4.107302 5.023327 0.000000 3.063706 3.057202 1.682094 2.792018 2.425853 0.000000 4.006902 4.031600 2.902071 3.884673 1.205333 1.220539 0.000000 1.5686001 0.9786059 0.8130960 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= 90 90 90 90 90 MxSgAt= 7 MxSgA2= 7. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 7 7 7 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1485 NPrTT= 6930 LenC2= 1288 LenP2D= 4106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.63D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 89 89 89 89 89 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -1503.66342858697 -1502.71481570406 0.948612882909 -1503.57618534077 -0.861369636704 -1504.04486391271 -0.468678571947 -1504.03016108134 0.014702831372 -1504.02407532143 0.006085759905 -1504.05449999398 -0.030424672543 -1504.05555492975 -0.001054935778 -1504.05556418432 -0.000009254561 -1504.05556585045 -0.000001666135 -1504.05556029140 0.000005559055 -1504.05556045175 -0.000000160355 -1504.05556021525 0.000000236500 -1504.05556048122 -0.000000265969 -1504.05556048534 -0.000000004115 -1504.05556048566 -0.000000000328 -1504.05556048575 -0.000000000090 -1504.05556048578 -0.000000000026 -1504.05556048577 0.000000000005 -1504.05556049 19 1.500990612739e+03 -4.636015227190e+03 1.096362981491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931569. IVT= 46200 IEndB= 46200 NGot= 939524096 MDV= 929507552 LenX= 929507552 LenY= 929498275 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.74190416e-01 9.25516815e-02 9.34585018e-01 1 2 3 4 5 6 7 17 17 15 8 8 7 6 -0.002798580 -0.074783023 0.030830482 0.052626680 0.036158970 0.035288301 0.060051573 0.004638581 -0.019912144 -0.008644377 0.006347419 -0.082928414 -0.042574332 -0.013262274 -0.008883371 0.068882989 0.072149555 0.066158479 -0.127543953 -0.031249229 -0.020553333 0.127543953 0.052076249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1504.13876466324 -1504.13878806068 -0.000023397445 -1504.13876294419 0.000025116493 -1504.13879528125 -0.000032337058 -1504.13879721022 -0.000001928973 -1504.13879721883 -0.000000008608 -1504.13879723432 -0.000000015493 -1504.13879723495 -0.000000000632 -1504.13879723500 -0.000000000045 -1504.13879723500 -0.000000000005 -1504.13879723500 0.000000000009 -1504.13879723 11 1.499414424066e+03 -4.537752188759e+03 1.048572814519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10931569. IVT= 46200 IEndB= 46200 NGot= 939524096 MDV= 929507552 LenX= 929507552 LenY= 929498275 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= 4465 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 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 -100.748986 -100.748422 -76.578871 -18.877815 -18.825635 -14.098887 -10.110027 -9.227002 -9.226400 -7.053353 -7.052732 -7.039020 -7.038894 -7.038438 -7.038315 -6.547642 -4.764242 -4.763627 -4.763462 -1.079626 -0.974986 -0.929852 -0.812320 -0.783807 -0.702009 -0.516705 -0.484234 -0.479040 -0.472072 -0.438597 -0.421826 -0.336480 -0.335792 -0.332679 -0.328449 -0.321885 -0.307815 -0.302975 -0.301838 -0.192890 -0.124481 -0.084619 -0.041983 -0.025269 0.028321 0.060985 0.183851 0.210429 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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 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 0.74390 1.22393 0.97501 1.01194 1.09920 0.92099 1.80188 1.78469 1.79902 0.22787 0.22955 0.22810 0.90676 0.68031 0.86933 0.98006 0.67734 0.93696 0.74390 1.22393 0.97502 1.01192 1.09951 0.92037 1.79769 1.79391 1.79401 0.22817 0.22870 0.22859 0.85276 0.80138 0.80322 0.90073 0.83611 0.85427 0.74231 1.22725 0.95454 1.02816 1.02394 0.54266 1.82758 1.82876 1.83119 0.16667 0.16512 0.16445 0.52256 0.54517 0.57340 0.26769 0.41496 0.25655 1.13283 0.85891 0.98345 1.00122 1.18967 1.16109 0.92645 0.45037 0.44970 0.30348 1.13266 0.85895 1.00002 0.83847 1.05046 1.14579 1.14693 0.21367 0.36730 0.36507 1.15905 0.83133 0.81566 0.59251 0.96309 1.08227 1.08887 -0.03430 0.40741 0.39694 1.17450 0.81462 0.78996 0.22861 0.93849 0.78672 0.79223 0.11140 0.10246 0.10774 Mulliken charges: 1 1 2 3 4 5 6 7 Cl Cl P O O N C -0.096835 -0.094165 0.917040 -0.457158 -0.119312 -0.302836 0.153265 0.00000 -4.44955293e-01 2.86975934e-02 4.40802122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1310 0.0729 1.1204 1.5936 -66.8246 -60.6582 -65.0686 0.7822 3.4522 0.0077 -2.6408 3.5256 -0.8848 0.7822 3.4522 0.0077 -80.3179 24.6099 -9.5054 -34.0667 3.8325 -8.3303 -40.4262 7.8357 -6.8020 1.1980 -1114.9187 -525.6828 -323.3441 66.6941 16.0161 50.7826 -17.2304 9.8828 -12.6239 -261.1900 -232.6519 -136.1695 -5.6841 0.9949 18.9041 0 -1504.1387972 4.37E-9 5.835E-4 -1.9633348,2.6211691,-0.6578344,0.5815148,2.5666448,0.0057433 C01 [X(C1Cl2N1O2P1)] -0.4449553 0.0286976 0.4408021 @ 0.000118867 -0.000008682 0.000000445 0.000329438 0.000355453 0.000423262 -0.000156908 0.000076433 -0.001380345 0.000003586 -0.000155187 0.000642207 -0.000322575 -0.000040147 -0.000181145 -0.001292269 -0.000508960 0.000658705 0.001319859 0.000281090 -0.000163129 159.895961 AuxInfo=1/0/N:7,2,6,5,4,3;1/CRV:1.2,3.2,4.1,5.1;/rA:7Cl0ClPO1O1N2C2/rB:;s2;s3;;s3;s5s6;/rC:;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000070090 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 15 C1[X(CCl2NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.895961 0 1 AuxInfo=1/0/N:7,2,6,5,4,3;1/CRV:1.2,3.2,4.1,5.1;/rA:7Cl0ClPO1O1N2C2/rB:;s2;s3;;s3;s5s6;/rC:;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2290.inp" -scrdir="/scratch/" chk=000070090-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 000070090 1 2 3 4 5 6 7 35 35 31 16 16 14 12 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 12.0000000 3 3 1 0 0 2 0 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| 0.001419 0.000574 0.045719 0.021130 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.255276e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.6261707103 94 204 94 39 39 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 0 159.895961 AuxInfo=1/0/N:7,2,6,5,4,3;1/CRV:1.2,3.2,4.1,5.1;/rA:7Cl0ClPO1O1N2C2/rB:;s2;s3;;s3;s5s6;/rC:;;;;;;; 0.000000 3.495871 0.000000 2.240254 2.235176 0.000000 3.245800 3.240912 1.578344 0.000000 5.057934 5.095013 4.107301 5.023327 0.000000 3.063706 3.057202 1.682094 2.792019 2.425853 0.000000 4.006902 4.031600 2.902071 3.884673 1.205332 1.220539 0.000000 CCl2NO2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 159.895961 AuxInfo=1/0/N:7,2,6,5,4,3;1/CRV:1.2,3.2,4.1,5.1;/rA:7Cl0ClPO1O1N2C2/rB:;s2;s3;;s3;s5s6;/rC:;;;;;;; 1.5686004 0.9786059 0.8130961 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= 1485 NPrTT= 6930 LenC2= 1288 LenP2D= 4106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.63D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 89 89 89 89 89 MxSgAt= 7 MxSgA2= 7. 1 Closed 1 0 1 -1503.76014869552 -1503.71977795955 0.040370735962 -1503.76835698839 -0.048579028837 -1502.69108440207 1.077272586325 -1504.07541325693 -1.384328854861 -1504.02457054393 0.050842713000 -1504.03001836443 -0.005447820502 -1504.13527788184 -0.105259517411 -1504.13858745706 -0.003309575224 -1504.13876422774 -0.000176770679 -1504.13877903994 -0.000014812199 -1504.13877940999 -0.000000370049 -1504.13879599954 -0.000016589547 -1504.13879585604 0.000000143498 -1504.13879560921 0.000000246830 -1504.13879612409 -0.000000514878 -1504.13879616397 -0.000000039885 -1504.13879616444 -0.000000000468 -1504.13879616454 -0.000000000098 -1504.13879616454 -0.000000000005 -1504.13879616453 0.000000000011 -1504.13879616 21 1.499414344401e+03 -4.537751881095e+03 1.048572569819e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10931717. IVT= 46348 IEndB= 46348 NGot= 939524096 MDV= 929507404 LenX= 929507404 LenY= 929498127 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= 4465 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= 939523928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10886255. 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= 4465 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= 8.94D-15 4.17D-09 XBig12= 2.20D+02 1.08D+01. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 8.94D-15 4.17D-09 XBig12= 1.15D+02 2.34D+00. 21 vectors produced by pass 2 Test12= 8.94D-15 4.17D-09 XBig12= 1.54D+00 4.00D-01. 21 vectors produced by pass 3 Test12= 8.94D-15 4.17D-09 XBig12= 5.27D-03 1.39D-02. 21 vectors produced by pass 4 Test12= 8.94D-15 4.17D-09 XBig12= 2.59D-06 2.93D-04. 11 vectors produced by pass 5 Test12= 8.94D-15 4.17D-09 XBig12= 1.50D-09 8.49D-06. 3 vectors produced by pass 6 Test12= 8.94D-15 4.17D-09 XBig12= 8.20D-13 1.52D-07. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 119 with 24 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.688 -0.355 68.392 0.849 -0.085 54.495 177.340 -1.508 159.608 8.634 -0.706 156.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT86.400S Fri Jun 9 08:24:03 2017 -100.74899 -100.74843 -76.57887 -18.87782 -18.82564 -14.09889 -10.11003 -9.22701 -9.22641 -7.05336 -7.05274 -7.03903 -7.03890 -7.03845 -7.03833 -6.54764 -4.76424 -4.76363 -4.76346 -1.07963 -0.97499 -0.92985 -0.81232 -0.78381 -0.70201 -0.51671 -0.48424 -0.47904 -0.47207 -0.43860 -0.42183 -0.33648 -0.33580 -0.33268 -0.32845 -0.32189 -0.30781 -0.30298 -0.30185 -0.19289 -0.12448 -0.08462 -0.04198 -0.02527 0.02832 0.06098 0.18385 0.21042 0.21482 0.28823 0.35168 0.37672 0.40580 0.46924 0.47837 0.49545 0.54748 0.55259 0.56966 0.61540 0.65380 0.65606 0.66649 0.67149 0.70925 0.71139 0.74103 0.76433 0.79944 0.80223 0.82028 0.89790 1.19016 1.37479 1.53633 4.47499 4.56602 4.64094 5.79238 5.82526 5.83536 5.83984 5.84601 5.87885 6.05209 8.51119 8.54544 22.26617 31.38954 41.37705 41.39211 166.38471 217.36699 217.41154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 Cl Cl P O O N C -0.096865 -0.094200 0.917135 -0.457175 -0.119310 -0.302849 0.153264 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl P O O N C -0.096865 -0.094200 0.917135 -0.457175 -0.119310 -0.302849 0.153264 0.00000 -4.55373017e-01 -6.60469556e-03 -4.30881428e-01 8.46876938e+01 -3.55116203e-01 6.83919690e+01 8.49186483e-01 -8.45652978e-02 5.44945680e+01 -12.7368 -0.0023 0.0021 0.0024 7.7409 11.4100 62.2206 66.9275 136.2596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.1504 66.9144 136.2583 196.4950 223.5434 266.0562 282.4478 399.6576 462.4501 543.5759 547.6243 594.6029 1053.8620 1435.9256 2352.0200 21.2251 18.0296 28.1242 16.5515 18.1416 20.4620 20.1777 21.2840 28.7206 12.7393 12.8019 21.4150 19.6451 14.8706 12.7078 0.0483 0.0476 0.3076 0.3765 0.5341 0.8534 0.9484 2.0030 3.6189 2.2178 2.2620 4.4609 12.8550 18.0652 41.4193 0.2408 0.3091 0.9224 1.2447 16.2550 3.5754 0.9947 50.2302 172.4838 37.5833 48.8625 255.2693 92.4654 74.9735 1450.8088 17 17 15 8 8 7 6 0.36 0.04 0.07 -0.37 0.02 -0.07 0.00 0.16 0.01 0.02 0.07 0.00 0.00 -0.71 -0.03 0.00 0.39 0.02 0.00 -0.18 0.00 0.24 -0.04 0.02 0.22 0.05 0.03 -0.10 0.00 -0.14 -0.47 0.00 -0.04 -0.23 -0.03 0.56 -0.02 0.01 -0.48 -0.13 -0.01 0.08 -0.16 0.47 0.24 -0.14 -0.48 0.23 0.13 0.00 -0.25 0.14 0.01 -0.25 0.05 0.00 0.15 0.16 0.00 -0.40 0.11 0.00 -0.11 -0.14 0.00 -0.15 0.14 0.00 0.15 0.00 0.04 0.00 0.02 -0.64 -0.01 -0.01 -0.16 0.00 -0.01 0.65 0.01 -0.01 0.23 0.00 0.20 0.03 0.12 0.20 -0.03 0.11 -0.21 -0.01 -0.16 0.46 0.02 -0.36 -0.32 0.01 -0.14 -0.37 -0.02 0.31 -0.35 -0.01 0.06 0.19 0.24 -0.24 -0.18 0.20 0.23 -0.01 0.09 0.00 -0.01 -0.55 0.00 0.01 0.10 0.00 0.00 -0.60 0.02 0.00 -0.22 0.01 0.12 0.29 -0.16 0.15 -0.30 -0.18 0.01 0.00 -0.01 -0.51 0.01 0.14 0.03 0.00 -0.10 -0.11 0.02 0.60 -0.04 0.01 0.23 0.08 0.19 -0.17 0.08 -0.18 -0.17 -0.15 -0.02 0.44 0.40 0.01 0.38 -0.25 0.00 0.05 -0.09 0.00 -0.41 -0.17 0.00 -0.25 0.07 0.25 -0.12 -0.08 0.25 0.13 0.02 -0.81 -0.01 -0.01 0.25 -0.01 0.01 -0.12 0.00 0.00 0.21 0.01 0.00 0.23 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.00 0.34 -0.06 0.00 0.36 0.18 0.01 -0.85 0.00 0.02 -0.01 -0.01 0.02 0.01 0.01 -0.06 0.00 0.00 0.02 0.00 0.00 0.33 0.00 0.00 0.37 0.01 0.00 -0.87 -0.01 -0.03 -0.03 0.02 -0.03 0.03 0.02 0.64 0.01 -0.05 -0.04 0.00 0.21 -0.56 0.00 -0.12 -0.23 -0.02 -0.02 -0.40 0.01 -0.08 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.14 0.00 0.47 -0.22 0.00 -0.83 -0.09 0.00 -0.01 0.05 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.04 0.00 0.00 -0.02 0.59 0.00 0.12 -0.74 0.00 -0.15 -0.21 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.05 0.44 0.00 0.09 -0.83 0.00 -0.17 298.150 1.00000 1 2 3 4 5 6 7 17 17 15 8 8 7 6 34.96885 34.96885 30.97376 15.99491 15.99491 14.00307 12.00000 158.90437 1150.54238 1844.19608 2219.59160 0.99999 3.9E-4 0.00421 -3.9E-4 1.0 -2.0E-5 -0.00421 2.0E-5 0.99999 asymmetric 1 0.07528 0.04697 0.03902 1.56860 0.97861 0.81310 51580.5 89.42 96.27 196.05 282.71 321.63 382.80 406.38 575.02 665.36 782.08 787.91 855.50 1516.27 2065.97 3384.03 0.019646 0.027901 0.028845 -0.015406 -1504.119150 -1504.110895 -1504.109951 -1504.154202 17.508 25.477 93.134 0.000 0.000 0.000 0.889 2.981 41.099 0.889 2.981 29.933 15.731 19.516 22.102 1 0.597 1.972 4.388 2 0.598 1.970 4.242 3 0.614 1.917 2.856 4 0.636 1.845 2.166 5 0.649 1.805 1.930 6 0.672 1.735 1.622 7 0.681 1.706 1.519 8 0.766 1.471 0.964 9 0.820 1.333 0.759 10 0.899 1.154 0.558 11 0.903 1.145 0.549 12 0.952 1.043 0.459 0.121909e+08 7.086037 16.316204 0.132598e+17 16.122537 37.123513 0.199315e-06 -6.700459 -15.428378 1 0.332179e+01 0.521372 1.200502 2 0.308345e+01 0.489037 1.126049 3 0.149377e+01 0.174283 0.401302 4 0.101611e+01 0.006940 0.015981 5 0.883533e+00 -0.053777 -0.123827 6 0.727845e+00 -0.137961 -0.317667 7 0.679817e+00 -0.167608 -0.385932 8 0.446085e+00 -0.350583 -0.807247 9 0.367052e+00 -0.435273 -1.002253 10 0.290481e+00 -0.536882 -1.236216 11 0.287223e+00 -0.541781 -1.247497 12 0.252518e+00 -0.597707 -1.376272 0.216790e+03 2.336040 5.378931 1 0.385920e+01 0.586498 1.350461 2 0.362373e+01 0.559155 1.287503 3 0.207523e+01 0.317066 0.730071 4 0.163247e+01 0.212844 0.490091 5 0.151520e+01 0.180470 0.415547 6 0.138304e+01 0.140835 0.324284 7 0.134389e+01 0.128364 0.295569 8 0.117007e+01 0.068211 0.157062 9 0.112026e+01 0.049320 0.113564 10 0.107826e+01 0.032722 0.075344 11 0.107663e+01 0.032065 0.073832 12 0.106015e+01 0.025366 0.058408 0.100000e+01 0.000000 0.000000 0.787334e+08 7.896159 18.181578 0.776851e+06 5.890338 13.563004 000070090 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1574 -0.0168 -1.0952 1.5935 -65.8686 -60.4932 -65.2835 -0.0380 -2.9445 0.0152 -1.9869 3.3886 -1.4018 -0.0380 -2.9445 0.0152 24.5840 -0.0768 -15.2075 -3.4012 0.0689 2.4789 -7.8964 -0.0008 -1.0097 0.0408 -1082.2866 -510.7773 -320.1781 -0.5935 -18.6912 -0.0746 -0.2092 -10.9006 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