Gaussian 09 GINC-KIMIK2131 CBGUSER 000074373 EM64L-G09RevD.01 6-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 262.4317699999999 0 1 AuxInfo=1/0/N:5,6,7,8,4,9,10,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13536.inp" -scrdir="/scratch/" chk=000074373.chk nprocshared=8 mem=31GB #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 000074373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 16 12 12 12 12 12 12 12 1 1 1 1 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 0 0 0 0 0 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 R14 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 5 6 10 7 11 8 12 9 13 9 14 2.0776 1.7728 1.2488 1.3948 1.3949 1.4543 1.3949 1.0868 1.395 1.0851 1.3948 1.0871 1.3948 1.0871 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 3 4 4 120.0036 119.9965 119.9998 119.9984 121.5483 118.4533 119.9937 122.7393 117.267 119.9999 118.8162 121.1839 119.9992 118.8357 121.1651 120.0022 119.9926 120.0052 119.6965 121.2898 119.0137 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 D28 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 14 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 3 2 3 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 7 0.0095 179.9977 -179.981 0.0072 0.0 179.9944 179.9905 -0.0151 179.9281 -0.0032 -0.0624 -179.9937 -0.0142 179.9945 179.9972 0.0059 -0.0047 -179.9963 -179.9994 0.009 -179.9874 0.0095 0.0037 -179.9994 179.9969 0.0 -0.0117 179.9914 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|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 73 100 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= 2556 NPrTT= 12609 LenC2= 2443 LenP2D= 8719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 7.75D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01370 0.01912 0.02153 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.07303 0.09927 0.13538 0.15810 0.16007 0.16015 0.16087 0.21310 0.22139 0.23441 0.24636 0.25007 0.26370 0.26988 0.35145 0.35153 0.35288 0.35453 0.38333 0.42266 0.42545 0.46101 0.46492 0.46677 0.52649 0.85411 RFO step: Lambda=-2.35167915D-06. 1 2 0.00085899 0.00000056 0.00000041 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 D28 4.05290 3.62322 2.32483 2.69322 2.67918 2.79900 2.65864 2.06869 2.66241 2.06614 2.67494 2.06587 2.67185 2.06521 2.08714 2.03841 2.15764 2.10265 2.08018 2.10035 2.09883 2.08911 2.09524 2.07860 2.09810 2.10649 2.08447 2.09495 2.10377 2.08590 2.08261 2.11468 2.06413 1.99208 2.22698 0.00002 -3.14159 -3.14159 -0.00002 -0.00001 -3.14158 -3.14159 0.00003 3.14130 0.00021 -0.00030 -3.14140 -0.00002 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14157 -0.00002 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00001 -3.14159 0.00001 0.00035 0.00036 -0.00006 0.00047 0.00000 0.00023 0.00003 0.00029 0.00001 0.00032 0.00012 0.00026 0.00009 -0.00016 0.00013 0.00003 0.00006 0.00007 -0.00013 0.00010 0.00007 -0.00017 0.00023 -0.00019 -0.00004 0.00006 -0.00009 0.00003 0.00011 0.00017 -0.00028 -0.00033 0.00031 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00057 -0.00021 0.00030 -0.00025 -0.00016 -0.00043 -0.00005 -0.00008 -0.00003 -0.00004 -0.00004 -0.00003 -0.00011 -0.00002 0.00005 0.00060 -0.00064 -0.00013 0.00043 -0.00030 0.00001 0.00034 -0.00035 0.00025 -0.00030 0.00005 0.00010 -0.00020 0.00009 0.00013 0.00014 -0.00027 -0.00014 0.00044 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00021 -0.00020 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00254 0.00000 -0.00009 0.00096 -0.00022 0.00038 0.00013 0.00054 0.00000 0.00059 0.00034 0.00055 0.00026 -0.00059 0.00010 0.00050 0.00014 0.00045 -0.00059 0.00038 0.00039 -0.00076 0.00077 -0.00078 0.00001 0.00025 -0.00047 0.00022 0.00034 0.00061 -0.00094 -0.00144 0.00103 0.00042 -0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00080 0.00234 0.00030 -0.00034 0.00080 -0.00065 0.00033 0.00005 0.00051 -0.00004 0.00055 0.00031 0.00044 0.00024 -0.00055 0.00069 -0.00015 0.00002 0.00087 -0.00089 0.00038 0.00073 -0.00111 0.00101 -0.00108 0.00007 0.00035 -0.00066 0.00031 0.00047 0.00075 -0.00122 -0.00158 0.00146 0.00012 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00019 0.00021 -0.00017 0.00022 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 4.05210 3.62556 2.32513 2.69288 2.67998 2.79835 2.65897 2.06874 2.66292 2.06609 2.67549 2.06618 2.67229 2.06545 2.08659 2.03910 2.15749 2.10267 2.08106 2.09946 2.09922 2.08984 2.09413 2.07961 2.09701 2.10656 2.08482 2.09429 2.10408 2.08637 2.08336 2.11346 2.06255 1.99354 2.22710 -0.00002 3.14159 3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 3.14111 0.00041 -0.00048 -3.14118 0.00001 -3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000147 0.004699 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.269863e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 5 6 10 7 11 8 12 9 13 9 14 2.1447 1.9173 1.2302 1.4252 1.4178 1.4812 1.4069 1.0947 1.4089 1.0934 1.4155 1.0932 1.4139 1.0929 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 6 10 10 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 3 4 4 119.5844 116.7922 123.6235 120.473 119.1858 120.3412 120.2543 119.6973 120.0485 119.0949 120.2121 120.693 119.4313 120.0318 120.5369 119.5132 119.3246 121.1622 118.2659 114.1377 127.5964 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0 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 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 7 11 7 11 8 12 8 12 2 3 2 3 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 0.0011 180.0 180.0002 -0.0009 -0.0007 -179.9995 -179.9997 0.0015 179.9835 0.0118 -0.0175 -179.9892 -0.0009 -180.0008 180.0002 0.0003 0.0001 180.0002 -180.0011 -0.001 180.0 0.0003 -0.0001 180.0002 -179.9995 0.0002 0.0004 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:5,6,7,8,4,9,10,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 7.399152 0.000000 7.012871 2.626016 0.000000 4.867294 2.817122 2.331605 0.000000 4.341387 4.105391 2.759801 1.394810 0.000000 4.341319 3.087841 3.590869 1.394926 2.416027 0.000000 3.026583 5.231782 4.153872 2.415928 1.394887 2.789759 0.000000 3.026381 4.478072 4.746888 2.416055 2.789766 1.394982 2.415922 0.000000 2.077620 5.382393 4.971129 2.789674 2.415970 2.415975 1.394837 1.394757 0.000000 6.321637 1.772823 1.248799 1.454344 2.467576 2.467717 3.746656 3.746825 4.244017 0.000000 5.162944 4.478514 2.482627 2.170945 1.086828 3.411111 2.138102 3.876308 3.390203 2.711125 0.000000 5.147803 2.658173 3.970880 2.181820 3.416897 1.085068 3.873936 2.123740 3.380030 2.731027 4.336156 0.000000 3.120116 6.198541 4.796713 3.392965 2.142259 3.876686 1.087094 3.408891 2.167396 4.608356 2.436681 4.961008 0.000000 3.119455 5.033457 5.696504 3.393242 3.876698 2.142554 3.408780 1.087093 2.167125 4.608774 4.963332 2.416429 4.320663 0.000000 2.9802049 0.2272035 0.2111091 -9.94189 -9.94185 -9.94149 -9.94088 -9.20499 -7.02962 -7.01811 -7.01625 -0.99797 -0.83371 -0.80404 -0.74667 -0.72047 -0.66991 -0.59575 -0.58990 -0.53908 -0.48267 -0.45557 -0.43594 -0.42186 -0.41306 -0.41251 -0.39566 -0.36722 -0.34345 -0.33912 -0.29660 -0.29488 -0.29054 -0.26639 -0.25652 -0.24831 -0.23809 -0.12216 -0.07251 -0.07144 -0.03052 -0.00890 0.02744 0.03698 0.04174 0.08419 0.08853 0.13171 0.13987 0.14358 0.16771 0.17780 0.19552 0.22629 0.24109 0.25051 0.26573 0.29024 0.30120 0.30869 0.33022 0.34233 0.36129 0.36214 0.36851 0.36883 0.37909 0.41056 0.41173 0.41439 0.44124 0.46107 0.46451 0.47183 0.49582 0.58998 0.59722 0.61841 0.62746 0.65324 0.65977 0.66495 0.72593 0.74284 0.74827 0.75128 0.82718 0.85614 0.89226 0.92290 0.94202 0.97659 0.98613 1.04730 1.05261 1.13803 1.16906 1.22182 1.31004 1.43118 1.62797 5.85730 5.88590 5.90693 8.81081 13.02009 22.22645 22.44598 22.53404 22.54074 22.63104 22.67069 22.76205 41.50144 217.72252 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 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|V|V|V -100.72445 -18.79031 -10.04491 -9.97925 -9.95308 -9.94189 -9.94185 -9.94149 -9.94088 -9.20499 -7.02962 -7.01811 -7.01625 -0.99797 -0.83371 -0.80404 -0.74667 -0.72047 -0.66991 -0.59575 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.03537 0.96546 0.71133 1.07853 1.05460 0.25931 0.82873 0.83636 0.00657 0.03297 0.02366 0.74385 1.22399 0.97494 1.00957 1.09672 0.89980 1.79675 1.79088 1.80028 0.22739 0.22776 0.22768 0.85117 0.77615 0.88954 0.83251 0.68418 0.94072 1.13257 0.85910 0.98154 0.85972 1.28416 1.09127 0.98434 0.37530 0.23070 0.34975 1.17428 0.81396 0.76034 0.35746 0.88876 0.94444 0.81497 -0.20193 -0.23751 0.22564 1.17438 0.81399 0.75976 0.54014 0.92976 0.95685 0.73584 0.08137 0.14759 0.20302 1.17437 0.81397 0.75798 0.53688 0.93411 0.95406 0.73607 0.07791 0.11328 0.22222 1.17437 0.81406 0.75771 0.50392 0.92933 0.93695 0.76520 -0.04763 0.09329 0.21241 1.17437 0.81406 0.75813 0.49912 0.92472 0.94076 0.76592 -0.06745 0.12339 0.21008 1.17449 0.81398 0.75073 0.66410 0.81415 0.95418 0.78952 0.03019 0.10895 0.28399 1.17463 0.81376 0.78847 0.58775 0.91886 0.83142 0.72527 0.10869 0.07877 0.20294 0.51183 0.20012 0.51396 0.21920 0.51591 0.22224 0.51636 0.22366 2.9166 0.9684 -0.0006 3.0732 -86.6759 -73.4028 -80.6443 -3.8334 0.0024 -0.0037 -6.4349 6.8382 -0.4033 -3.8334 0.0024 -0.0037 -58.9520 -31.5860 -0.0320 -28.2933 0.6554 -0.0105 -46.4554 -12.0919 -0.0096 -0.0020 -3515.3037 -486.7029 -102.3519 34.4060 0.0360 49.7415 -0.0354 0.0091 -0.0160 -708.7491 -634.7513 -111.7961 -0.0073 -0.0009 22.7512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:5,6,7,8,4,9,10,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 7.502953 0.000000 7.217793 2.724649 0.000000 4.962663 2.862273 2.435323 0.000000 4.420992 4.193574 2.889497 1.425192 0.000000 4.422098 3.102918 3.707624 1.417762 2.456901 0.000000 3.097502 5.317504 4.295673 2.458497 1.406891 2.838701 0.000000 3.093389 4.504159 4.884718 2.451084 2.831325 1.408886 2.464553 0.000000 2.144704 5.429496 5.107849 2.817970 2.433057 2.437557 1.415515 1.413883 0.000000 6.441819 1.917323 1.230248 1.481166 2.475493 2.555291 3.781558 3.833229 4.297318 0.000000 5.272518 4.550403 2.562512 2.179712 1.094702 3.443881 2.175707 3.925940 3.431112 2.652096 0.000000 5.265490 2.591659 4.023831 2.177469 3.447340 1.093352 3.932042 2.173256 3.430937 2.794029 4.345059 0.000000 3.168503 6.306335 4.958290 3.450106 2.173093 3.931909 1.093211 3.455450 2.185991 4.648202 2.509984 5.025252 0.000000 3.159102 5.065048 5.844554 3.441247 3.924183 2.172674 3.454318 1.092864 2.182570 4.723368 5.018804 2.503320 4.358395 0.000000 2.7783486 0.2193815 0.2033266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 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 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= 2556 NPrTT= 12609 LenC2= 2434 LenP2D= 8628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 8.99D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 116 116 116 116 116 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -815.104899700650 -814.708570879734 0.396328820916 -815.107581022966 -0.399010143232 -815.305633404927 -0.198052381961 -815.310450473942 -0.004817069015 -815.312968194381 -0.002517720438 -815.314443931048 -0.001475736668 -815.314582875244 -0.000138944196 -815.314642270788 -0.000059395544 -815.314643412836 -0.000001142047 -815.314643420253 -0.000000007418 -815.314643432052 -0.000000011798 -815.314643432314 -0.000000000262 -815.314643432382 -0.000000000069 -815.314643432395 -0.000000000013 -815.314643432 15 8.048993417650e+02 -2.934471188133e+03 8.050768618280e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24835988. IVT= 61283 IEndB= 61283 NGot= 4160749568 MDV= 4136859130 LenX= 4136859130 LenY= 4136845000 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.14747761e+00 3.80990855e-01 -2.44244485e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 17 8 6 6 6 6 6 6 6 1 1 1 1 0.021529176 0.001075273 0.000005168 -0.014771432 0.031659684 -0.000004270 -0.011354848 0.004268240 -0.000045988 -0.008526151 0.025194165 -0.000031901 0.006166885 -0.016484808 0.000018222 0.011308865 0.012534151 -0.000013525 0.000310098 -0.014411399 -0.000013480 0.002290418 0.014722693 0.000006237 -0.000967521 0.001326620 0.000001445 -0.000167901 -0.060492711 0.000080372 -0.005961862 -0.001914829 -0.000001954 -0.007118249 0.002502127 0.000003338 0.003606191 -0.003222401 0.000002865 0.003656332 0.003243195 -0.000006530 0.060492711 0.013246622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.327325672252 -815.327340093758 -0.000014421507 -815.327325570661 0.000014523098 -815.327357420641 -0.000031849980 -815.327359877591 -0.000002456950 -815.327359914105 -0.000000036513 -815.327359929729 -0.000000015624 -815.327359930291 -0.000000000563 -815.327359930346 -0.000000000054 -815.327359930365 -0.000000000020 -815.327359930369 -0.000000000004 -815.327359930 11 8.043407447153e+02 -2.913733313207e+03 7.950594528655e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24835321. IVT= 61283 IEndB= 61283 NGot= 4160749568 MDV= 4136859130 LenX= 4136859130 LenY= 4136845000 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= 6903 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 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 V V V -100.702648 -18.813911 -10.058365 -9.991385 -9.966828 -9.953605 -9.952576 -9.952055 -9.951330 -9.181443 -7.005856 -6.994936 -6.993490 -1.018608 -0.828774 -0.768606 -0.737611 -0.721270 -0.667295 -0.598316 -0.592241 -0.538255 -0.474630 -0.457890 -0.438636 -0.419923 -0.417956 -0.412242 -0.403133 -0.367335 -0.345782 -0.342620 -0.294359 -0.280885 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-0.00007 0.48125 0.13716 0.13746 -0.83900 0.00708 -0.20831 1.11534 -0.52819 0.00014 -0.11115 0.87858 0.00036 -0.56110 0.00005 2.15856 0.64176 -0.21017 0.00060 -0.00115 1.82015 -0.77644 0.04717 -0.00201 1.12561 -0.34847 0.32959 0.00015 0.13167 0.27190 2.63844 -0.30206 2.26178 -0.24104 0.35453 1.29618 0.00502 0.04787 0.00044 -0.00080 0.75080 0.85894 -0.05984 -0.02882 -0.64568 -0.25300 1.55164 -0.91054 1.13388 1.20997 -1.17627 2.50638 -1.67744 -2.20393 2.67785 0.28248 -0.00001 0.06466 0.02711 -0.00128 -0.24468 -0.06887 0.08454 -0.13576 -0.07910 0.00294 -0.02749 0.08662 0.00677 0.00336 -0.00001 0.00000 -0.00007 -0.00044 0.00003 -0.00012 -0.00035 -0.00003 -0.00003 -0.00023 0.00002 0.00000 -0.00007 0.00030 0.03348 -0.01645 0.03434 0.06268 -0.02103 -0.01361 0.09230 0.11516 -0.02413 -0.00445 -0.12957 0.15755 -0.08205 -0.00001 0.01050 0.00000 0.14361 0.06318 0.00000 0.01945 0.00006 0.00000 0.00635 -0.01382 0.00000 0.00000 -0.04566 0.00000 0.00168 -0.00001 0.00287 0.00000 0.01598 0.00000 0.07224 0.02300 0.07148 0.04225 -0.02455 -0.09997 -0.07221 -0.10404 0.00006 0.02398 -0.06132 -0.00002 0.04730 -0.00003 0.06393 -0.11235 0.00845 -0.00002 -0.00006 0.08532 0.01335 0.01157 -0.00014 0.06731 -0.04751 -0.07060 -0.00008 -0.13395 0.01508 -0.06702 -0.03072 -0.06118 0.10106 0.08321 0.00882 0.00003 -0.02869 0.00001 0.00000 0.02942 -0.07311 0.03074 -0.21091 0.25780 0.01235 0.23125 0.28126 0.15167 -0.02452 -0.09670 0.74131 0.90888 -0.56154 -0.75677 0.01523 0.00000 -0.00466 0.00876 0.01959 0.03956 0.02112 -0.01152 -0.00909 0.00695 0.00057 -0.00297 -0.01636 0.00027 0.00342 0.00003 -0.00029 0.00063 0.00301 -0.00138 -0.00125 0.00175 -0.00071 0.00102 0.00101 0.00010 0.00000 -0.00038 0.00911 0.00291 -0.00956 0.00115 -0.01071 -0.00535 0.01006 -0.00215 0.00526 -0.01886 -0.00627 -0.05851 0.13240 -0.07307 -0.00003 -0.02363 0.00000 0.13379 0.06808 0.00000 0.02202 0.00005 0.00000 0.00370 0.02115 0.00000 -0.00001 -0.08500 0.00000 -0.05973 0.00030 0.25705 0.00001 -0.02399 -0.00001 0.51094 0.08173 0.26251 0.79625 -0.29550 -0.72869 -0.29693 -1.03809 0.00008 -0.22720 -0.81489 -0.00028 0.75104 -0.00040 0.00088 -2.12469 0.59959 -0.00197 -0.00151 1.96731 -0.11277 0.58403 -0.00176 0.68231 0.26090 0.44004 -0.00044 -0.70731 0.33441 -1.76317 -2.54121 -0.62849 1.49603 1.15207 0.30118 0.00181 -0.38773 0.00040 -0.00007 -0.31806 -1.27502 -0.13260 0.02800 -0.50991 -0.22099 -1.12938 -2.01145 -0.94164 -0.92505 0.08089 -1.84261 -2.78113 1.92983 2.67220 0.20368 0.00000 -0.01232 0.04369 -0.07541 -0.20169 -0.05781 0.06823 0.10697 -0.12067 0.00855 0.02153 0.08898 0.02988 -0.01383 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.03699 0.96056 0.69725 1.07667 1.05498 0.27704 0.83663 0.84369 0.00596 0.03235 0.02420 0.74386 1.22398 0.97492 1.01049 1.08984 0.91873 1.79750 1.78924 1.80014 0.22797 0.22875 0.22829 0.85290 0.74526 0.88104 0.89367 0.72020 0.97254 1.13258 0.85905 0.98721 0.84940 1.24024 1.11208 1.00718 0.33510 0.23568 0.34923 1.17435 0.81403 0.75663 0.40126 0.86649 0.93255 0.81374 -0.20047 -0.21587 0.23685 1.17442 0.81401 0.75984 0.55659 0.92254 0.94461 0.73010 0.08863 0.13351 0.21403 1.17443 0.81400 0.75961 0.55135 0.92689 0.94542 0.72547 0.05691 0.11391 0.21550 1.17440 0.81410 0.75799 0.51954 0.92070 0.92925 0.76284 -0.03771 0.09096 0.21584 1.17440 0.81409 0.75846 0.51641 0.91474 0.93511 0.76294 -0.06121 0.11533 0.21684 1.17460 0.81399 0.75336 0.66737 0.78637 0.94211 0.77673 0.07842 0.07713 0.27719 1.17478 0.81375 0.78933 0.60320 0.89671 0.80706 0.70099 0.10594 0.09428 0.18965 0.50925 0.21231 0.50746 0.22072 0.51184 0.22621 0.51203 0.22748 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O C C C C C C C H H H H 0.153683 -0.099326 -0.107749 0.420453 -0.338296 -0.283480 -0.147909 -0.147114 -0.347265 -0.175689 0.278435 0.271823 0.261945 0.260490 0.00000 1.39651361e+00 6.05691009e-02 -1.34750813e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5496 0.1540 -0.0003 3.5529 -88.8425 -73.5889 -81.2180 -1.2540 0.0013 -0.0020 -7.6260 7.6276 -0.0016 -1.2540 0.0013 -0.0020 -48.8493 -36.1900 0.0026 -27.2213 -7.4930 0.0016 -47.4390 -13.4959 0.0003 -0.0044 -3663.2149 -517.4695 -103.5665 61.5220 -0.0422 56.3208 0.0240 -0.0657 0.0428 -740.6023 -659.4862 -117.6499 0.0149 -0.0205 24.4519 0 -815.3273599 3.227E-9 2.116E-4 -5.6697759,5.6709307,-0.0011548,-0.9323075,0.0009389,-0.0014545 C01 [X(C7H4Cl1I1O1)] 1.3965136 0.0605691 -0.0001348 @ 0.000007683 0.000031480 -0.000000081 -0.000344842 0.000171548 -0.000010285 -0.000299550 -0.000261849 -0.000019314 -0.000332423 -0.000629880 -0.000015072 -0.000228619 0.000072069 -0.000000213 -0.000103704 0.000246035 -0.000000571 -0.000126747 0.000079011 0.000000223 -0.000014655 0.000090965 0.000000705 0.000651285 0.000084161 -0.000000099 0.000631761 0.000126974 0.000045621 0.000096098 -0.000080710 -0.000000342 0.000070702 0.000058817 -0.000000847 0.000026476 -0.000118523 0.000000078 -0.000033465 0.000129903 0.000000196 262.4317699999999 AuxInfo=1/0/N:5,6,7,8,4,9,10,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000074373 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4ClIO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.4317699999999 0 1 AuxInfo=1/0/N:5,6,7,8,4,9,10,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28223.inp" -scrdir="/scratch/" chk=000074373-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 000074373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 16 12 12 12 12 12 12 12 1 1 1 1 126.9004000 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 0 0 0 0 0 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| 0.000618 0.000206 0.005427 0.001815 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.748489e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 499.0057175855 117 263 117 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:5,6,7,8,4,9,10,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 0.000000 7.502954 0.000000 7.217793 2.724649 0.000000 4.962663 2.862273 2.435323 0.000000 4.420993 4.193574 2.889496 1.425192 0.000000 4.422097 3.102919 3.707624 1.417762 2.456901 0.000000 3.097502 5.317504 4.295673 2.458497 1.406892 2.838701 0.000000 3.093389 4.504159 4.884718 2.451083 2.831326 1.408886 2.464554 0.000000 2.144704 5.429497 5.107849 2.817970 2.433057 2.437556 1.415516 1.413884 0.000000 6.441819 1.917324 1.230249 1.481166 2.475492 2.555291 3.781558 3.833229 4.297318 0.000000 5.272518 4.550404 2.562512 2.179713 1.094702 3.443881 2.175707 3.925940 3.431111 2.652096 0.000000 5.265489 2.591659 4.023831 2.177469 3.447340 1.093352 3.932042 2.173256 3.430937 2.794028 4.345058 0.000000 3.168503 6.306336 4.958291 3.450107 2.173094 3.931909 1.093211 3.455451 2.185991 4.648202 2.509985 5.025252 0.000000 3.159101 5.065048 5.844554 3.441247 3.924183 2.172674 3.454318 1.092863 2.182570 4.723368 5.018804 2.503320 4.358395 0.000000 C7H4ClIO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.4317699999999 AuxInfo=1/0/N:5,6,7,8,4,9,10,2,1,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:14IClO1C3C3C3C3C3C3C3HHHH/rB:;;;s4;s4;s5;s6;s1s7s8;s2s3s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;; 2.7783478 0.2193815 0.2033266 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= 2556 NPrTT= 12609 LenC2= 2434 LenP2D= 8628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 8.99D-04 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 115 115 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -815.155883799060 -814.843189434158 0.312694364902 -815.159276174290 -0.316086740131 -815.314996278800 -0.155720104511 -815.322517116648 -0.007520837848 -815.325769865388 -0.003252748740 -815.327283414862 -0.001513549475 -815.327387373706 -0.000103958844 -815.327436458467 -0.000049084761 -815.327437165612 -0.000000707144 -815.327437552947 -0.000000387335 -815.327437554911 -0.000000001964 -815.327437558640 -0.000000003729 -815.327437558734 -0.000000000093 -815.327437558767 -0.000000000033 -815.327437558766 0.000000000001 -815.327437559 16 8.043407619006e+02 -2.913733321826e+03 7.950594047813e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24835275. IVT= 61237 IEndB= 61237 NGot= 939524096 MDV= 915633704 LenX= 915633704 LenY= 915619574 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523835 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24821190. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.76D-15 2.22D-09 XBig12= 5.62D+02 1.87D+01. AX will form 45 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.76D-15 2.22D-09 XBig12= 1.13D+02 2.32D+00. 42 vectors produced by pass 2 Test12= 6.76D-15 2.22D-09 XBig12= 7.55D-01 2.62D-01. 42 vectors produced by pass 3 Test12= 6.76D-15 2.22D-09 XBig12= 1.13D-03 7.20D-03. 36 vectors produced by pass 4 Test12= 6.76D-15 2.22D-09 XBig12= 6.16D-07 1.90D-04. 11 vectors produced by pass 5 Test12= 6.76D-15 2.22D-09 XBig12= 3.85D-11 1.27D-06. 2 vectors produced by pass 6 Test12= 6.76D-15 2.22D-09 XBig12= 5.15D-15 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.484 -0.159 102.951 -0.007 -0.011 35.292 385.094 -12.053 246.682 -0.012 -0.035 49.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT356.300S Tue Jun 6 17:16:29 2017 -100.70265 -18.81391 -10.05837 -9.99138 -9.96683 -9.95360 -9.95257 -9.95205 -9.95133 -9.18145 -7.00586 -6.99494 -6.99349 -1.01861 -0.82877 -0.76861 -0.73761 -0.72127 -0.66729 -0.59831 -0.59224 -0.53826 -0.47463 -0.45789 -0.43864 -0.41992 -0.41795 -0.41224 -0.40313 -0.36733 -0.34578 -0.34262 -0.29436 -0.28088 -0.28045 -0.26972 -0.26303 -0.25826 -0.24268 -0.12981 -0.08992 -0.07927 -0.04413 -0.03888 0.02618 0.03520 0.03803 0.07052 0.08509 0.11974 0.13042 0.13817 0.15808 0.16633 0.18203 0.22255 0.23877 0.24235 0.25604 0.28577 0.29153 0.29922 0.32487 0.33127 0.35552 0.35636 0.36287 0.36515 0.37717 0.39360 0.40470 0.40610 0.42341 0.45094 0.45935 0.46752 0.50484 0.57916 0.58360 0.59888 0.61487 0.63752 0.65901 0.66187 0.72881 0.74054 0.74676 0.76733 0.79446 0.83951 0.88793 0.91904 0.92156 0.95566 0.98548 1.02751 1.03873 1.11623 1.15955 1.21479 1.29784 1.41272 1.62410 5.87475 5.91423 5.92880 8.76890 12.82564 22.21979 22.43265 22.52244 22.52696 22.60570 22.65188 22.72897 41.48226 217.66434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl O C C C C C C C H H H H 0.153658 -0.099312 -0.107752 0.420420 -0.338352 -0.283446 -0.147909 -0.147096 -0.347226 -0.175685 0.278449 0.271825 0.261944 0.260482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I Cl O C C C C C C C 0.153658 -0.099312 -0.107752 0.420420 -0.059902 -0.011622 0.114034 0.113386 -0.347226 -0.175685 0.00000 1.39300097e+00 -1.16154736e-01 1.34549674e-04 2.07483929e+02 -1.59116930e-01 1.02951161e+02 -6.65961696e-03 -1.11909763e-02 3.52924248e+01 -7.8547 -0.0027 -0.0021 -0.0010 6.9474 7.1413 48.4010 68.3612 119.3180 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 48.4008 68.3574 119.3178 186.2709 230.4174 247.1810 339.7759 394.1159 401.6473 456.8759 509.1241 619.2837 622.7794 673.6506 720.9755 838.9533 842.4302 851.2174 981.3005 988.9978 993.4934 1054.2206 1121.1226 1187.4219 1208.8583 1296.0543 1364.5658 1396.5200 1462.0926 1559.9577 1588.0400 1709.4791 3156.9893 3165.9089 3178.6373 3184.8877 6.3708 9.2771 14.1473 21.5144 7.1416 7.0560 7.6794 15.0022 2.8538 3.8373 8.5159 7.1680 4.9705 8.2973 3.8114 7.4977 1.2455 1.5347 1.3469 1.3789 5.2248 2.6515 1.3761 1.4628 2.1538 1.2472 4.3201 4.3055 2.2465 7.4700 6.1861 12.9347 1.0893 1.0889 1.0967 1.0975 0.0088 0.0255 0.1187 0.4398 0.2234 0.2540 0.5224 1.3729 0.2712 0.4719 1.3005 1.6197 1.1358 2.2185 1.1673 3.1092 0.5208 0.6552 0.7642 0.7947 3.0385 1.7362 1.0191 1.2152 1.8544 1.2343 4.7396 4.9473 2.8294 10.7101 9.1916 22.2707 6.3964 6.4301 6.5287 6.5593 0.0916 1.5048 2.0767 0.6811 2.1999 0.5345 36.4093 4.9300 0.0008 13.1005 20.6725 5.4243 27.2142 43.5834 5.4296 282.1768 0.0006 60.8459 1.3936 0.0885 44.6467 43.3138 5.9959 124.8906 89.5889 0.5964 6.5227 27.1555 31.4144 42.7885 178.2700 317.9435 0.1783 1.0126 2.6941 1.6055 53 17 8 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.23 0.00 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