Gaussian 09 GINC-KIMIK2106 CBGUSER 000161467 EM64L-G09RevD.01 5-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 187.51419999999996 0 1 AuxInfo=1/0/N:9,7,8,11,10,12,1,2,3,4,5,6/CRV:1.3,3.3,4.3,5.3,6.3,8.1,10.1,12.1/rA:17ClO1OO1OO1CC3C3C3C3C3HHHHH/rB:;;;;;;s2s7;s8;s3s4s7;s1s9;s5s6s11;s7;s7;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14736.inp" -scrdir="/scratch/" chk=000161467.chk nprocshared=8 mem=21GB #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 000161467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R15 R16 1 2 3 3 4 5 5 6 7 7 7 7 8 9 9 11 11 8 10 16 10 12 17 12 8 10 13 14 9 11 15 12 1.7339 1.2277 1.3591 0.981 1.2228 1.3535 0.981 1.2209 1.515 1.5085 1.0959 1.0952 1.4926 1.3403 1.0867 1.479 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 10 12 8 8 8 10 10 13 2 2 7 8 8 11 3 3 4 1 1 9 5 5 6 3 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 17 10 13 14 13 14 14 7 9 9 11 15 15 4 7 7 9 12 12 6 11 11 111.8637 112.0055 115.3895 108.7942 107.4712 107.0575 108.5152 109.5307 122.6566 121.5787 115.683 125.3998 113.7302 120.7845 122.9751 111.4313 125.5813 119.2003 116.6171 124.1382 124.1386 110.6781 125.1832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 16 16 17 17 10 10 13 13 14 14 8 8 13 13 14 14 2 2 7 7 8 8 15 15 1 1 9 9 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 12 12 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 4 7 6 11 2 9 2 9 2 9 3 4 3 4 3 4 11 15 11 15 1 12 1 12 5 6 5 6 -0.453 -179.2436 -0.0285 -179.9622 32.6949 -150.5465 152.9928 -30.2486 -88.4959 88.2628 -179.7708 1.4767 58.9877 -119.7648 -59.1464 122.1011 -33.3052 150.0541 149.8981 -26.7426 2.5117 -179.9947 178.9317 -3.5747 177.4856 -2.4472 -0.0672 179.9999 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 77 102 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3337 LenP2D= 11331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.40D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00195 0.00424 0.00854 0.02033 0.02155 0.02240 0.02293 0.02914 0.03656 0.04217 0.05064 0.05839 0.06523 0.09953 0.13268 0.13799 0.16104 0.16283 0.20282 0.22213 0.23348 0.23816 0.24865 0.25122 0.25504 0.26769 0.27375 0.29542 0.30948 0.31994 0.33722 0.34230 0.34334 0.35377 0.37187 0.38003 0.42316 0.51321 0.51358 0.53978 0.63120 0.84668 0.93232 0.94889 RFO step: Lambda=-4.04751901D-08. 1 2 3 0.00257615 0.00000474 0.00000000 0.00000339 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.38596 2.38002 2.63780 1.88319 2.36706 2.64470 1.87950 2.35711 2.93284 2.86863 2.09223 2.07585 2.81163 2.58146 2.07341 2.84302 1.91315 1.90583 1.97591 1.87955 1.88859 1.87698 1.92915 1.91253 2.08884 2.17677 2.01711 2.22798 2.03087 2.02433 2.13866 1.94005 2.20440 2.17147 1.97450 2.13721 2.14554 1.93794 2.19971 -0.00651 3.12315 -0.01922 3.12206 2.19547 -0.97741 -2.01510 1.09520 0.05090 -3.12198 -1.99102 1.13809 2.21807 -0.93601 0.13093 -3.02315 0.07161 -3.07030 -3.03691 0.10437 -0.01161 3.13257 3.13030 -0.00870 3.08512 -0.05680 -0.05880 3.08247 -0.00004 0.00008 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00000 0.00002 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00009 0.00002 -0.00006 0.00013 -0.00015 -0.00006 0.00003 -0.00008 -0.00002 0.00001 0.00005 0.00012 -0.00004 -0.00003 -0.00020 -0.00014 0.00013 0.00024 -0.00001 -0.00010 0.00002 0.00008 -0.00006 0.00011 -0.00005 0.00009 0.00006 -0.00015 0.00000 -0.00004 0.00004 0.00002 -0.00008 0.00006 -0.00011 -0.00026 0.00036 0.00031 0.00082 0.00062 0.00083 0.00064 0.00063 0.00044 0.00356 0.00341 0.00374 0.00359 0.00353 0.00338 -0.00180 -0.00153 -0.00160 -0.00133 0.00021 0.00032 -0.00006 0.00005 0.00113 0.00108 0.00103 0.00098 -0.00012 0.00004 -0.00007 -0.00003 0.00004 -0.00005 -0.00001 0.00000 -0.00005 -0.00005 0.00000 0.00001 -0.00001 0.00006 0.00001 0.00003 -0.00006 0.00007 -0.00026 0.00010 0.00003 -0.00004 0.00010 0.00007 0.00011 0.00004 -0.00014 0.00010 -0.00001 -0.00009 0.00006 0.00005 -0.00011 0.00005 0.00002 -0.00007 0.00002 0.00002 -0.00005 0.00005 -0.00018 0.00005 0.00022 -0.00093 -0.00075 -0.00107 -0.00089 -0.00091 -0.00074 0.00100 0.00076 0.00106 0.00082 0.00094 0.00070 -0.00018 -0.00057 -0.00037 -0.00076 0.00016 -0.00025 0.00055 0.00014 0.00011 0.00029 0.00048 0.00066 -0.00012 0.00004 -0.00006 -0.00003 -0.00003 0.00004 0.00000 -0.00006 0.00008 -0.00020 -0.00006 0.00004 -0.00009 0.00003 0.00002 0.00008 0.00005 0.00003 -0.00028 -0.00010 -0.00011 0.00009 0.00034 0.00006 0.00001 0.00006 -0.00007 0.00005 0.00010 -0.00015 0.00014 0.00011 -0.00026 0.00005 -0.00002 -0.00002 0.00004 -0.00005 0.00001 -0.00006 -0.00044 0.00041 0.00053 -0.00011 -0.00013 -0.00024 -0.00026 -0.00028 -0.00030 0.00456 0.00417 0.00479 0.00441 0.00447 0.00408 -0.00198 -0.00211 -0.00196 -0.00209 0.00037 0.00007 0.00049 0.00019 0.00124 0.00137 0.00151 0.00164 3.38584 2.38007 2.63774 1.88317 2.36702 2.64474 1.87950 2.35705 2.93292 2.86843 2.09217 2.07589 2.81154 2.58149 2.07343 2.84310 1.91321 1.90586 1.97563 1.87944 1.88849 1.87706 1.92949 1.91259 2.08885 2.17683 2.01704 2.22803 2.03097 2.02418 2.13880 1.94016 2.20414 2.17152 1.97447 2.13719 2.14558 1.93789 2.19972 -0.00658 3.12271 -0.01882 3.12259 2.19536 -0.97754 -2.01534 1.09494 0.05062 -3.12228 -1.98647 1.14226 2.22286 -0.93160 0.13540 -3.01906 0.06963 -3.07240 -3.03887 0.10228 -0.01124 3.13264 3.13079 -0.00851 3.08636 -0.05543 -0.05729 3.08411 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.008618 0.002576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 5 5 6 7 7 7 7 8 9 9 11 11 8 10 16 10 12 17 12 8 10 13 14 9 11 15 12 1.7918 1.2595 1.3959 0.9965 1.2526 1.3995 0.9946 1.2473 1.552 1.518 1.1072 1.0985 1.4878 1.366 1.0972 1.5045 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 10 12 8 8 8 10 10 13 2 2 7 8 8 11 3 3 4 1 1 9 5 5 6 3 5 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 16 17 10 13 14 13 14 14 7 9 9 11 15 15 4 7 7 9 12 12 6 11 11 109.6155 109.196 113.2115 107.69 108.2085 107.5427 110.5322 109.5798 119.6818 124.7197 115.5718 127.654 116.3604 115.9856 122.5362 111.1567 126.3031 124.4161 113.1304 122.4533 122.9302 111.0359 126.0339 -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 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 16 16 17 17 10 10 13 13 14 14 8 8 13 13 14 14 2 2 7 7 8 8 15 15 1 1 9 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 10 10 12 12 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 4 7 6 11 2 9 2 9 2 9 3 4 3 4 3 4 11 15 11 15 1 12 1 12 5 6 5 -0.3733 178.9431 -1.1014 178.8807 125.7912 -56.0015 -115.4569 62.7505 2.9163 -178.8764 -114.0771 65.2077 127.0858 -53.6294 7.5017 -173.2135 4.103 -175.9151 -174.0021 5.9798 -0.6652 179.4833 179.3529 -0.4986 176.7644 -3.2542 -3.3688 -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 0 0 0 187.51419999999996 AuxInfo=1/0/N:9,7,8,11,10,12,1,2,3,4,5,6/CRV:1.3,3.3,4.3,5.3,6.3,8.1,10.1,12.1/rA:17ClO1OO1OO1CC3C3C3C3C3HHHHH/rB:;;;;;;s2s7;s8;s3s4s7;s1s9;s5s6s11;s7;s7;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.854126 0.000000 6.484935 4.235390 0.000000 4.987307 2.785531 2.269677 0.000000 3.924606 4.994771 7.208259 6.910515 0.000000 3.010882 5.278745 8.304404 7.408174 2.275445 0.000000 4.479808 2.410301 2.370869 2.432619 4.996355 6.096691 0.000000 3.065791 1.227652 3.739549 2.894074 4.203127 4.916983 1.514998 0.000000 2.659004 2.377826 4.872621 4.277376 2.713617 3.612789 2.546185 1.492585 0.000000 5.199536 2.920821 1.359076 1.222817 6.375898 7.235301 1.508538 2.555534 3.840301 0.000000 1.733934 2.975961 6.014935 5.101389 2.330924 2.399788 3.767933 2.518273 1.340251 4.894220 0.000000 2.737108 4.431772 7.234200 6.517815 1.353540 1.220947 4.988785 3.894580 2.491668 6.217197 1.478972 0.000000 4.722734 3.234034 2.597193 3.095249 4.646413 5.916920 1.095921 2.136837 2.607606 2.108702 3.776281 4.795000 0.000000 5.169411 2.895540 2.620602 3.123920 5.269809 6.604488 1.095172 2.119170 3.003149 2.127056 4.317456 5.442121 1.789677 0.000000 3.675401 3.241258 4.920367 4.820340 2.397629 3.960106 2.667915 2.171210 1.086685 4.128104 2.113762 2.742664 2.464575 2.875338 0.000000 7.074472 4.815775 0.980998 2.392744 8.097704 9.069837 3.245892 4.493757 5.705910 1.949987 6.779775 8.044370 3.501608 3.532441 5.838631 0.000000 4.674930 5.957627 8.120059 7.876024 0.980998 2.408427 5.946029 5.184109 3.694180 7.329020 3.208049 1.946660 5.537838 6.189906 3.329684 9.015310 0.000000 1.7305971 0.3703860 0.3192492 -18.77414 -10.06768 -10.05339 -10.01426 -10.00085 -9.94773 -9.94136 -9.20390 -7.02986 -7.01641 -7.01406 -1.06600 -1.05012 -0.99352 -0.97963 -0.96133 -0.84233 -0.75196 -0.72625 -0.66603 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74385 1.22399 0.97501 1.00904 1.10058 0.92309 1.80460 1.78214 1.80117 0.22628 0.22854 0.22725 0.95710 0.66650 0.90518 0.91436 0.51491 0.91167 1.13254 0.85910 0.98351 0.85422 1.36046 1.07522 0.93627 0.41788 0.19390 0.31050 1.13228 0.85945 0.95109 0.86704 1.03050 1.20662 1.24221 0.22153 0.41053 0.47587 1.13252 0.85916 0.97978 0.84002 1.27932 1.07561 1.03364 0.42399 0.20479 0.35346 1.13226 0.85948 0.94986 0.86527 1.16185 1.05794 1.26578 0.36823 0.25268 0.49810 1.13251 0.85915 0.97918 0.84285 1.13659 1.24272 1.00899 0.25945 0.38618 0.34517 1.17414 0.81411 0.72946 0.65805 0.87790 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AuxInfo=1/0/N:9,7,8,11,10,12,1,2,3,4,5,6/CRV:1.3,3.3,4.3,5.3,6.3,8.1,10.1,12.1/rA:17ClO1OO1OO1CC3C3C3C3C3HHHHH/rB:;;;;;;s2s7;s8;s3s4s7;s1s9;s5s6s11;s7;s7;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.044597 0.000000 6.539959 4.159898 0.000000 5.790186 4.328529 2.323397 0.000000 4.008357 5.126256 6.240705 4.246575 0.000000 3.011572 5.427170 7.699640 6.095979 2.326459 0.000000 4.841893 2.435310 2.404652 2.474852 4.972547 6.243388 0.000000 3.301385 1.259455 3.489910 3.176531 4.222093 5.009834 1.551991 0.000000 2.800601 2.436083 4.266977 3.087861 2.745106 3.673679 2.572120 1.487849 0.000000 5.614436 3.553029 1.395866 1.252592 4.955918 6.529799 1.518015 2.563226 3.074362 0.000000 1.791774 3.040992 5.531812 4.300096 2.394496 2.455007 3.885206 2.561841 1.366049 4.397046 0.000000 2.755304 4.539569 6.531811 4.886444 1.399516 1.247330 5.064236 3.935779 2.516973 5.320196 1.504461 0.000000 5.197145 3.100424 3.164640 2.755896 4.902425 6.339824 1.107158 2.163041 2.832247 2.131512 4.111598 5.143144 0.000000 5.367013 2.520001 2.427257 3.336927 6.022405 7.130579 1.098493 2.163519 3.482704 2.163510 4.704061 5.998510 1.802119 0.000000 3.774895 3.364113 4.091761 2.383915 2.304600 3.914620 2.680370 2.206180 1.097201 2.763235 2.093645 2.669181 2.738282 3.745673 0.000000 7.159402 5.007293 0.996544 2.406965 6.478340 8.045425 3.276187 4.274670 4.831636 1.968630 6.048310 6.893859 3.952960 3.416041 4.507061 0.000000 4.718026 6.099268 7.106206 5.019630 0.994590 2.407090 5.938966 5.215675 3.736143 5.837506 3.260177 1.965501 5.829102 6.999474 3.263426 7.265620 0.000000 1.2578952 0.4443330 0.3427782 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= 133 134 134 134 134 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19181 LenC2= 3368 LenP2D= 11444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.37D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1066.61761646550 -1065.86978096149 0.747835504007 -1066.50355375620 -0.633772794710 -1066.90242412370 -0.398870367497 -1066.94967480364 -0.047250679949 -1066.98171356705 -0.032038763401 -1066.98464151413 -0.002927947088 -1066.98530582114 -0.000664307006 -1066.98544225152 -0.000136430376 -1066.98545510009 -0.000012848576 -1066.98545600112 -0.000000901032 -1066.98544849628 0.000007504842 -1066.98544847314 0.000000023143 -1066.98544844659 0.000000026545 -1066.98544866128 -0.000000214691 -1066.98544868162 -0.000000020339 -1066.98544868286 -0.000000001241 -1066.98544868291 -0.000000000045 -1066.98544868292 -0.000000000011 -1066.98544868293 -0.000000000011 -1066.98544868 20 1.063980724507e+03 -4.039942161676e+03 1.148363318431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 2818572288 MDV= 2772496205 LenX= 2772496205 LenY= 2772476720 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91415957e-01 2.38217255e+00 1.53297617e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 -0.010935909 -0.030869981 -0.010543968 0.010486366 -0.039553270 0.016196003 0.009639493 0.031953354 0.002500415 0.008776023 -0.035644703 -0.010741867 0.009576768 0.031709640 0.008874959 -0.037207147 -0.020539750 -0.012534920 -0.002225419 0.006593598 -0.005328769 -0.008189870 0.020575390 -0.004772018 0.024600271 0.019075929 0.000805560 -0.019157639 -0.001281689 0.008727355 -0.000982253 0.003708149 0.006432718 0.021958450 -0.007160841 0.002040986 -0.000080639 0.009779605 0.000313101 0.002224621 0.008566671 0.004361709 -0.007159430 0.006494995 -0.000990569 0.008713416 -0.006579675 -0.004098221 -0.010037102 0.003172579 -0.001242474 0.039553270 0.015324668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1067.00804030164 -1067.00807105149 -0.000030749844 -1067.00807087862 0.000000172867 -1067.00807117762 -0.000000298998 -1067.00807129037 -0.000000112748 -1067.00807129598 -0.000000005617 -1067.00807129629 -0.000000000307 -1067.00807129640 -0.000000000108 -1067.00807129640 0.000000000002 -1067.00807130 9 1.063150797505e+03 -4.026828378342e+03 1.142213753511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 2818572288 MDV= 2772496205 LenX= 2772496205 LenY= 2772476720 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731483 -18.837793 -18.834892 -18.796630 -18.791286 -18.787827 -10.072369 -10.066054 -10.027258 -10.015239 -9.954555 -9.945535 -9.210210 -7.036443 -7.023057 -7.020500 -1.046472 -1.041589 -0.983006 -0.967228 -0.961393 -0.829392 -0.751635 -0.725365 -0.657455 -0.598620 -0.559937 -0.519853 -0.481219 -0.477350 -0.454541 -0.440354 -0.432582 -0.430509 -0.412055 -0.393555 -0.391769 -0.374606 -0.365222 -0.364682 -0.354223 -0.331559 -0.302394 -0.299753 -0.290621 -0.264916 -0.262673 -0.257881 -0.229147 -0.152848 -0.080303 -0.059810 -0.035499 0.007520 0.019876 0.022685 0.085620 0.100903 0.112282 0.132637 0.145575 0.152860 0.160775 0.184173 0.192922 0.214911 0.228656 0.245114 0.247953 0.266716 0.279051 0.302068 0.327243 0.330091 0.339202 0.353074 0.359662 0.378043 0.393220 0.411873 0.418068 0.449029 0.449757 0.457356 0.470310 0.500705 0.519821 0.558870 0.571574 0.581432 0.617292 0.634690 0.663370 0.668450 0.679552 0.693808 0.713903 0.720766 0.735610 0.760685 0.777718 0.784687 0.796448 0.806685 0.828468 0.854991 0.900110 0.901006 0.918657 0.950898 0.976281 1.019887 1.074208 1.109470 1.181357 1.237181 1.375921 1.533203 1.563859 1.629696 1.639058 1.681165 5.853587 5.881568 5.905296 8.827389 22.227074 22.390853 22.459770 22.517982 22.594521 22.686782 41.421800 41.422467 41.494978 41.502478 41.509272 217.734864 137.016808 29.116159 29.116100 29.116840 29.117197 29.116807 15.957170 15.958134 15.957058 15.955707 15.952841 15.953820 21.398515 20.478732 20.496948 20.499819 2.510609 2.511965 2.641056 2.850316 2.852795 2.389990 1.869297 1.990439 1.808451 1.917339 2.007209 1.794861 1.584632 1.607466 1.362505 2.283178 2.189068 1.765011 2.149508 1.711380 1.750366 2.091616 1.869344 2.160638 2.052927 2.011705 2.401377 2.411386 2.372190 2.052612 2.470136 2.456630 2.468742 2.000963 2.281212 2.308804 2.780813 2.074754 1.581095 1.645721 1.822510 2.296852 1.485985 1.823312 1.774942 1.642240 2.179137 1.777850 1.964646 1.440053 1.938046 1.263125 1.340486 1.384578 1.521104 1.468596 2.068647 1.868343 2.027694 2.358192 1.477479 2.049111 1.880154 2.047695 2.208476 2.667372 2.663637 2.736030 2.428927 2.813637 2.800226 2.482139 2.720089 2.645040 2.641007 2.578723 2.909168 2.721091 2.614861 2.559246 2.655053 2.695407 2.704603 2.882152 2.995246 2.819023 2.588710 2.497021 2.916943 2.933911 2.872274 2.924038 2.871715 2.810484 2.933680 3.107873 2.854226 2.735507 3.846685 2.712136 2.928888 4.855533 4.782762 5.133150 5.165846 5.181037 16.515057 16.581689 16.505255 34.884671 57.412550 57.401753 57.399414 57.390945 57.384836 57.400281 105.854872 105.854902 105.844060 105.844735 105.842086 561.979157 1.063150797505D+03 PT1677.300S Tue Sep 5 11:08:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O O C C C C C C H H H H H 0.084739 -0.123596 -0.397114 -0.182278 -0.411456 -0.192782 -0.591123 0.214855 -0.214580 0.178506 -0.221976 0.241821 0.265939 0.282432 0.278955 0.388262 0.399394 0.00000 -18.78783 -10.07237 -10.06605 -10.02726 -10.01524 -9.95455 -9.94554 -9.21021 -7.03644 -7.02306 -7.02050 -1.04647 -1.04159 -0.98301 -0.96723 -0.96139 -0.82939 -0.75163 -0.72536 -0.65745 -0.59862 -0.55994 -0.51985 -0.48122 -0.47735 -0.45454 -0.44035 -0.43258 -0.43051 -0.41206 -0.39355 -0.39177 -0.37461 -0.36522 -0.36468 -0.35422 -0.33156 -0.30239 -0.29975 -0.29062 -0.26492 -0.26267 -0.25788 -0.22915 -0.15285 -0.08030 -0.05981 -0.03550 0.00752 0.01988 0.02268 0.08562 0.10090 0.11228 0.13264 0.14558 0.15286 0.16077 0.18417 0.19292 0.21491 0.22866 0.24511 0.24795 0.26672 0.27905 0.30207 0.32724 0.33009 0.33920 0.35307 0.35966 0.37804 0.39322 0.41187 0.41807 0.44903 0.44976 0.45736 0.47031 0.50071 0.51982 0.55887 0.57157 0.58143 0.61729 0.63469 0.66337 0.66845 0.67955 0.69381 0.71390 0.72077 0.73561 0.76069 0.77772 0.78469 0.79645 0.80668 0.82847 0.85499 0.90011 0.90101 0.91866 0.95090 0.97628 1.01989 1.07421 1.10947 1.18136 1.23718 1.37592 1.53320 1.56386 1.62970 1.63906 1.68116 5.85359 5.88157 5.90530 8.82739 22.22707 22.39085 22.45977 22.51798 22.59452 22.68678 41.42180 41.42247 41.49498 41.50248 41.50927 217.73486 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22397 0.97526 1.00915 1.10358 0.92091 1.80324 1.78740 1.79615 0.22655 0.22845 0.22776 0.93788 0.72853 0.83990 0.90382 0.65700 0.82148 1.13259 0.85907 0.98504 0.86226 1.31848 1.03913 0.99163 0.43176 0.24582 0.29982 1.13239 0.85934 0.95903 0.88154 1.09589 1.23547 1.10819 0.32302 0.48073 0.32010 1.13255 0.85916 0.97759 0.85390 1.17576 1.03188 1.16558 0.38316 0.33938 0.31834 1.13236 0.85939 0.95411 0.88813 1.18561 1.09374 1.16788 0.41047 0.32761 0.40362 1.13258 0.85909 0.98282 0.85313 1.06560 1.18679 1.11043 0.22815 0.39203 0.39016 1.17420 0.81413 0.72851 0.69731 0.91524 0.93031 0.86636 0.16622 0.18583 0.10466 1.17464 0.81391 0.79207 0.34608 0.89285 0.81235 0.75164 0.04772 0.04709 0.12733 1.17438 0.81396 0.75822 0.51986 0.88986 0.89694 0.82610 -0.06614 0.14696 0.17522 1.17469 0.81400 0.81057 0.23760 0.77613 0.74380 0.89999 0.07444 0.14522 0.10664 1.17453 0.81386 0.75310 0.69084 0.93438 0.78880 0.79842 0.08253 0.02603 0.15497 1.17462 0.81397 0.80764 0.18187 0.88366 0.78206 0.78050 0.10993 0.08796 0.13216 0.49977 0.23875 0.50347 0.21292 0.49719 0.19463 0.47122 0.14510 0.46896 0.13205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O O C C C C C C H H H H H 0.065103 -0.165599 -0.395706 -0.237288 -0.422927 -0.200772 -0.582771 0.194310 -0.135365 0.216917 -0.217471 0.245637 0.261490 0.283601 0.308181 0.383675 0.398984 0.00000 7.49363420e-01 1.29914226e+00 -6.20170137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9047 3.3021 -1.5763 4.1251 -73.7671 -76.9980 -72.9284 -4.0321 -0.9168 4.2797 0.7974 -2.4335 1.6361 -4.0321 -0.9168 4.2797 122.2086 0.4924 -57.3535 3.9014 42.0415 -49.0196 20.6958 9.7957 -16.4111 18.3224 -2616.9214 -591.1298 -522.2161 -279.6581 -64.5844 -222.5297 189.4598 22.8472 193.0302 -471.7340 -391.9412 -187.6273 7.0534 33.5618 -77.5463 0 -1067.0080713 8.514E-9 3.217E-5 0.592858,-1.8092731,1.2164151,-2.9977827,-0.6815873,3.1818596 C01 [X(C6H5Cl1O5)] 0.7493634 1.2991423 -0.6201701 @ 0.000004240 0.000037532 -0.000022356 0.000014649 -0.000066129 0.000047065 -0.000019490 0.000008840 -0.000011129 -0.000001586 0.000007839 0.000024035 -0.000002153 -0.000010828 0.000001860 0.000025845 0.000007559 0.000008231 -0.000009653 -0.000008454 -0.000102751 -0.000025724 0.000091337 -0.000074903 0.000065534 -0.000003579 0.000024874 0.000011249 -0.000018074 0.000026866 -0.000017597 -0.000066660 0.000035440 -0.000033596 0.000001326 -0.000031953 0.000001381 -0.000005685 0.000008953 0.000003243 0.000006189 0.000036141 -0.000016105 0.000015357 0.000010580 -0.000001400 -0.000001361 0.000012095 0.000001163 0.000004791 0.000006952 187.51419999999996 AuxInfo=1/0/N:9,7,8,11,10,12,1,2,3,4,5,6/CRV:1.3,3.3,4.3,5.3,6.3,8.1,10.1,12.1/rA:17ClO1OO1OO1CC3C3C3C3C3HHHHH/rB:;;;;;;s2s7;s8;s3s4s7;s1s9;s5s6s11;s7;s7;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000161467 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H5ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.51419999999996 0 1 AuxInfo=1/0/N:9,7,8,11,10,12,1,2,3,4,5,6/CRV:1.3,3.3,4.3,5.3,6.3,8.1,10.1,12.1/rA:17ClO1OO1OO1CC3C3C3C3C3HHHHH/rB:;;;;;;s2s7;s8;s3s4s7;s1s9;s5s6s11;s7;s7;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17726.inp" -scrdir="/scratch/" chk=000161467-Freq.chk nprocshared=8 mem=21GB #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 000161467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000150 0.000043 0.013401 0.004586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.280548e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.4557163523 138 320 138 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.51419999999996 AuxInfo=1/0/N:9,7,8,11,10,12,1,2,3,4,5,6/CRV:1.3,3.3,4.3,5.3,6.3,8.1,10.1,12.1/rA:17ClO1OO1OO1CC3C3C3C3C3HHHHH/rB:;;;;;;s2s7;s8;s3s4s7;s1s9;s5s6s11;s7;s7;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.044597 0.000000 6.539959 4.159899 0.000000 5.790186 4.328529 2.323397 0.000000 4.008358 5.126257 6.240705 4.246576 0.000000 3.011572 5.427170 7.699641 6.095979 2.326460 0.000000 4.841893 2.435310 2.404652 2.474853 4.972548 6.243389 0.000000 3.301385 1.259455 3.489910 3.176531 4.222093 5.009835 1.551991 0.000000 2.800601 2.436083 4.266977 3.087861 2.745107 3.673679 2.572120 1.487849 0.000000 5.614436 3.553029 1.395866 1.252592 4.955918 6.529799 1.518015 2.563226 3.074362 0.000000 1.791774 3.040992 5.531813 4.300097 2.394496 2.455007 3.885207 2.561842 1.366050 4.397047 0.000000 2.755304 4.539569 6.531811 4.886444 1.399516 1.247330 5.064236 3.935779 2.516972 5.320196 1.504461 0.000000 5.197145 3.100425 3.164640 2.755896 4.902425 6.339824 1.107159 2.163041 2.832247 2.131512 4.111598 5.143144 0.000000 5.367012 2.520001 2.427257 3.336927 6.022406 7.130580 1.098492 2.163518 3.482704 2.163510 4.704062 5.998510 1.802120 0.000000 3.774894 3.364113 4.091761 2.383915 2.304600 3.914620 2.680371 2.206180 1.097201 2.763235 2.093645 2.669181 2.738283 3.745674 0.000000 7.159402 5.007294 0.996543 2.406964 6.478340 8.045426 3.276187 4.274670 4.831636 1.968630 6.048311 6.893858 3.952960 3.416041 4.507061 0.000000 4.718026 6.099268 7.106206 5.019630 0.994589 2.407090 5.938967 5.215675 3.736143 5.837506 3.260177 1.965502 5.829101 6.999474 3.263425 7.265619 0.000000 C6H5ClO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.51419999999996 AuxInfo=1/0/N:9,7,8,11,10,12,1,2,3,4,5,6/CRV:1.3,3.3,4.3,5.3,6.3,8.1,10.1,12.1/rA:17ClO1OO1OO1CC3C3C3C3C3HHHHH/rB:;;;;;;s2s7;s8;s3s4s7;s1s9;s5s6s11;s7;s7;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;; 1.2578949 0.4443330 0.3427781 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= 3741 NPrTT= 19181 LenC2= 3368 LenP2D= 11444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.37D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1066.63650794243 -1065.74731845612 0.889189486310 -1066.44660859452 -0.699290138400 -1066.86799312788 -0.421384533364 -1066.94087592081 -0.072882792929 -1067.00104107397 -0.060165153158 -1067.00669691189 -0.005655837921 -1067.00787963315 -0.001182721262 -1067.00803446743 -0.000154834283 -1067.00806401162 -0.000029544189 -1067.00806598281 -0.000001971187 -1067.00804902551 0.000016957300 -1067.00804886452 0.000000160983 -1067.00804899047 -0.000000125942 -1067.00804918992 -0.000000199449 -1067.00804921301 -0.000000023098 -1067.00804921444 -0.000000001432 -1067.00804921452 -0.000000000075 -1067.00804921455 -0.000000000034 -1067.00804921 19 1.063150881999e+03 -4.026828434196e+03 1.142213786631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 2818572288 MDV= 2772495981 LenX= 2772495981 LenY= 2772476496 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= 9591 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346499. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.08D-15 1.85D-09 XBig12= 3.68D+02 1.37D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.08D-15 1.85D-09 XBig12= 2.11D+02 3.19D+00. 51 vectors produced by pass 2 Test12= 8.08D-15 1.85D-09 XBig12= 9.95D-01 2.58D-01. 51 vectors produced by pass 3 Test12= 8.08D-15 1.85D-09 XBig12= 1.65D-03 5.50D-03. 47 vectors produced by pass 4 Test12= 8.08D-15 1.85D-09 XBig12= 3.68D-07 6.57D-05. 11 vectors produced by pass 5 Test12= 8.08D-15 1.85D-09 XBig12= 3.43D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 8.08D-15 1.85D-09 XBig12= 8.06D-15 2.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 264 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.799 -0.188 100.608 5.185 1.855 50.033 268.095 -0.513 213.335 23.449 13.018 79.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT364.800S Tue Sep 5 11:09:48 2017 -100.73149 -18.83779 -18.83489 -18.79663 -18.79129 -18.78782 -10.07237 -10.06605 -10.02725 -10.01524 -9.95455 -9.94553 -9.21021 -7.03645 -7.02306 -7.02050 -1.04647 -1.04159 -0.98300 -0.96723 -0.96139 -0.82939 -0.75163 -0.72536 -0.65745 -0.59862 -0.55994 -0.51985 -0.48122 -0.47735 -0.45454 -0.44035 -0.43258 -0.43051 -0.41205 -0.39355 -0.39177 -0.37460 -0.36522 -0.36468 -0.35422 -0.33156 -0.30239 -0.29975 -0.29062 -0.26491 -0.26267 -0.25788 -0.22914 -0.15285 -0.08030 -0.05981 -0.03550 0.00752 0.01988 0.02268 0.08562 0.10090 0.11229 0.13264 0.14557 0.15286 0.16077 0.18418 0.19293 0.21490 0.22867 0.24513 0.24800 0.26668 0.27905 0.30207 0.32725 0.33008 0.33921 0.35308 0.35967 0.37805 0.39322 0.41187 0.41807 0.44902 0.44976 0.45735 0.47031 0.50071 0.51982 0.55887 0.57158 0.58143 0.61730 0.63470 0.66339 0.66846 0.67956 0.69381 0.71390 0.72079 0.73562 0.76069 0.77771 0.78469 0.79644 0.80667 0.82846 0.85498 0.90013 0.90103 0.91867 0.95090 0.97628 1.01989 1.07424 1.10947 1.18137 1.23721 1.37590 1.53319 1.56385 1.62970 1.63907 1.68113 5.85359 5.88156 5.90533 8.82740 22.22708 22.39086 22.45977 22.51799 22.59452 22.68678 41.42180 41.42247 41.49498 41.50248 41.50927 217.73486 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O O O C C C C C C H H H H H 0.065091 -0.165603 -0.395697 -0.237282 -0.422932 -0.200777 -0.582697 0.194385 -0.135445 0.216891 -0.217424 0.245600 0.261463 0.283580 0.308196 0.383672 0.398980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O O O C C C C C C 0.065091 -0.165603 -0.012026 -0.237282 -0.023952 -0.200777 -0.037654 0.194385 0.172751 0.216891 -0.217424 0.245600 0.00000 1.04880238e+00 1.17752832e+00 3.83825369e-01 1.35799340e+02 -1.88169311e-01 1.00608128e+02 5.18538282e+00 1.85526476e+00 5.00330693e+01 -3.4366 -3.2641 -0.0023 -0.0015 -0.0006 4.8680 23.6259 32.1022 46.5730 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 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|A|A|A|A|A|A|A|A|A 23.6162 32.0814 46.5676 53.0062 102.7284 129.5806 168.0722 219.2351 292.0861 304.6411 396.5051 406.7762 413.0455 479.7585 544.3875 569.3342 586.6826 615.0826 641.9293 669.8282 714.0389 742.6457 860.3729 877.5178 921.0945 948.2000 963.5259 1042.9368 1081.1942 1124.5343 1181.0569 1251.1773 1296.3018 1317.8630 1342.4140 1433.6220 1572.9411 1622.2258 1645.8542 1652.6654 3013.5894 3134.3892 3135.9552 3506.8212 3534.6518 9.4317 9.5777 8.9642 9.9684 7.0088 6.5448 8.5956 11.2590 8.6991 12.6358 3.7387 3.1063 8.8056 4.7449 3.7944 1.8811 1.5619 3.4020 3.3647 1.9899 6.4645 6.1921 5.2160 3.6297 1.9729 2.2059 4.1184 2.0483 2.1845 2.9973 1.3854 1.4069 2.4612 1.5429 1.9078 1.0972 10.7349 7.8508 8.8538 8.8331 1.0646 1.0920 1.0953 1.0640 1.0646 0.0031 0.0058 0.0115 0.0165 0.0436 0.0647 0.1431 0.3188 0.4373 0.6909 0.3463 0.3028 0.8851 0.6435 0.6625 0.3592 0.3167 0.7583 0.8169 0.5260 1.9419 2.0121 2.2749 1.6468 0.9862 1.1685 2.2527 1.3127 1.5046 2.2332 1.1386 1.2976 2.4368 1.5788 2.0256 1.3286 15.6485 12.1726 14.1306 14.2146 5.6963 6.3208 6.3461 7.7092 7.8363 0.6076 2.6486 1.0405 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