Gaussian 09 GINC-KIMIK2034 CBGUSER 000029228 EM64L-G09RevD.01 3-May-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 224.42869999999994 0 1 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClClO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7297.inp" -scrdir="/scratch/" chk=000029228.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 000029228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 16 16 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 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 5 6 7 7 8 9 10 10 11 11 8 9 12 6 6 7 8 9 10 11 12 13 12 14 1.7298 1.7298 1.7209 1.2513 1.2513 1.4273 1.3949 1.3948 1.3949 1.3948 1.3948 1.088 1.3949 1.088 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 4 4 5 6 6 8 1 1 7 2 2 7 8 8 12 9 9 12 3 3 10 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 7 8 9 9 7 10 10 7 11 11 12 13 13 12 14 14 10 11 11 122.6157 118.6908 118.6934 119.9621 120.035 120.0028 121.9916 118.0138 119.9946 121.9923 118.0092 119.9985 120.0026 120.1565 119.8409 120.0044 120.1548 119.8408 120.0057 119.9971 119.9972 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 4 4 5 5 6 6 9 9 6 6 8 8 1 1 7 7 2 2 7 7 8 8 13 13 9 9 14 14 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 8 9 1 10 1 10 2 11 2 11 12 13 12 13 12 14 12 14 3 11 3 11 3 10 3 10 0.0131 179.9524 179.984 -0.0767 -0.0448 179.9441 -179.9841 0.0047 -0.0041 -179.944 179.9352 -0.0047 179.9846 -0.0067 -0.0047 -179.996 -179.9376 0.0503 0.0047 179.9926 -179.9873 0.0047 0.004 179.996 179.9873 -0.0047 -0.0006 -179.9926 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= 3916 NPrTT= 19170 LenC2= 3442 LenP2D= 11447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.99D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.01944 0.02045 0.02146 0.02156 0.02158 0.02184 0.02251 0.02289 0.02568 0.10132 0.14707 0.15428 0.16069 0.19036 0.19398 0.23685 0.24480 0.25003 0.25397 0.27085 0.28016 0.31061 0.32748 0.33065 0.34112 0.35054 0.35337 0.39149 0.43117 0.46340 0.47153 0.52622 0.55570 0.64474 0.84020 RFO step: Lambda=-3.96054046D-08. 1 2 3 0.00153579 0.00000277 0.00000000 0.00000263 0.00000013 0.00000013 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 3.41080 3.41084 3.42016 2.42720 2.42687 2.81399 2.66646 2.66639 2.65949 2.65957 2.66257 2.06395 2.66252 2.06394 2.19921 2.04172 2.04226 2.09822 2.09868 2.08628 2.09694 2.07642 2.10975 2.09717 2.07618 2.10975 2.06166 2.10460 2.11692 2.06165 2.10449 2.11704 2.07291 2.07303 2.13725 -1.37119 1.77001 1.77040 -1.37158 -0.01044 -3.13857 3.13154 0.00341 -0.01037 -3.13830 3.13084 0.00290 -3.13452 0.00600 -0.00624 3.13428 -3.13413 0.00632 -0.00603 3.13442 -3.13863 0.00298 0.00404 -3.13753 -3.13849 0.00308 0.00426 -3.13736 0.00001 0.00000 0.00000 -0.00003 0.00008 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00005 -0.00006 0.00001 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00005 -0.00007 0.00008 0.00010 -0.00013 -0.00010 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00018 -0.00019 0.00022 -0.00027 0.00005 0.00001 0.00000 0.00000 -0.00012 0.00013 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00001 -0.00416 -0.00379 -0.00397 -0.00360 0.00051 0.00029 0.00015 -0.00007 0.00017 -0.00020 0.00054 0.00016 -0.00026 -0.00019 -0.00004 0.00003 -0.00051 -0.00046 -0.00014 -0.00009 0.00006 0.00007 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00005 0.00000 0.00007 0.00010 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00000 -0.00002 0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00005 0.00007 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 -0.00028 -0.00030 -0.00037 -0.00039 -0.00007 -0.00020 -0.00005 -0.00018 0.00015 -0.00004 0.00013 -0.00006 0.00013 -0.00005 0.00026 0.00008 0.00002 -0.00008 0.00020 0.00011 -0.00011 -0.00011 0.00007 0.00007 -0.00012 -0.00012 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00010 0.00013 0.00010 -0.00006 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00005 0.00001 -0.00002 0.00024 -0.00022 0.00021 -0.00028 0.00007 0.00003 0.00002 -0.00004 -0.00016 0.00020 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00007 -0.00007 0.00004 -0.00004 0.00000 -0.00444 -0.00409 -0.00434 -0.00400 0.00044 0.00009 0.00010 -0.00025 0.00033 -0.00024 0.00067 0.00010 -0.00013 -0.00024 0.00022 0.00010 -0.00049 -0.00054 0.00006 0.00002 -0.00005 -0.00005 0.00007 0.00007 -0.00009 -0.00009 -0.00005 -0.00005 3.41082 3.41085 3.42014 2.42709 2.42699 2.81409 2.66639 2.66638 2.65955 2.65957 2.66258 2.06395 2.66257 2.06395 2.19919 2.04196 2.04203 2.09843 2.09840 2.08635 2.09696 2.07644 2.10971 2.09701 2.07638 2.10972 2.06167 2.10458 2.11694 2.06165 2.10456 2.11698 2.07295 2.07299 2.13725 -1.37563 1.76592 1.76606 -1.37558 -0.01000 -3.13848 3.13164 0.00316 -0.01004 -3.13854 3.13150 0.00300 -3.13465 0.00575 -0.00602 3.13439 -3.13462 0.00578 -0.00597 3.13443 -3.13868 0.00293 0.00411 -3.13746 -3.13858 0.00299 0.00421 -3.13740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.008489 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.334653e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 7 7 8 9 10 10 11 11 8 9 12 6 6 7 8 9 10 11 12 13 12 14 1.8049 1.8049 1.8099 1.2844 1.2842 1.4891 1.411 1.411 1.4073 1.4074 1.409 1.0922 1.4089 1.0922 -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|-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 4 4 5 6 6 8 1 1 7 2 2 7 8 8 12 9 9 12 3 3 10 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 7 8 9 9 7 10 10 7 11 11 12 13 13 12 14 14 10 11 11 126.0055 116.9819 117.0126 120.2193 120.2457 119.5349 120.1456 118.9702 120.8798 120.1591 118.9566 120.8798 118.1247 120.5847 121.2905 118.1241 120.5782 121.2977 118.7692 118.7756 122.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 6 9 9 6 6 8 8 1 1 7 7 2 2 7 7 8 8 13 13 9 9 14 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 8 9 1 10 1 10 2 11 2 11 12 13 12 13 12 14 12 14 3 11 3 11 3 10 3 -78.5635 101.4141 101.4365 -78.5859 -0.5982 -179.8268 179.424 0.1954 -0.5941 -179.8115 179.3837 0.1663 -179.5951 0.3437 -0.3575 179.5812 -179.5723 0.3621 -0.3456 179.5888 -179.8303 0.1708 0.2314 -179.7675 -179.8223 0.1766 0.2438 -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 0 224.42869999999994 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClClO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.470400 0.000000 5.373841 5.373630 0.000000 2.516893 4.284531 6.629656 0.000000 4.283011 2.519583 6.630628 2.195301 0.000000 3.032969 3.034512 5.937900 1.251258 1.251330 0.000000 2.737655 2.737575 4.510600 2.305995 2.306087 1.427300 0.000000 1.729806 4.026030 4.000019 2.726924 3.569688 2.443701 1.394919 0.000000 4.025987 1.729820 3.999921 3.570088 2.728443 2.444495 1.394799 2.416000 0.000000 2.684135 4.518887 2.703273 4.121082 4.721608 3.720854 2.415989 1.394900 2.789714 0.000000 4.518848 2.684002 2.703228 4.721413 4.122470 3.721289 2.415845 2.789685 1.394800 2.415900 0.000000 3.989782 3.989770 1.720900 4.940768 4.941651 4.217000 2.789700 2.415982 2.415989 1.394799 1.394882 0.000000 2.815669 5.606771 2.849675 4.782893 5.684911 4.598625 3.403069 2.157383 3.877708 1.087997 3.400851 2.153935 0.000000 5.606774 2.815458 2.849575 5.685004 4.784690 4.599307 3.402941 3.877720 2.157310 3.400876 1.088039 2.154043 4.297400 0.000000 0.7882792 0.5224748 0.3142131 -14.22860 -10.01684 -10.01681 -10.01309 -10.00432 -9.96213 -9.96211 -9.22995 -9.21887 -9.21885 -7.05555 -7.04505 -7.04503 -7.04193 -7.04093 -7.03124 -7.03123 -7.02874 -7.02872 -1.15921 -0.98997 -0.89735 -0.86033 -0.85158 -0.79580 -0.76994 -0.71544 -0.65897 -0.60615 -0.57563 -0.50853 -0.50763 -0.50675 -0.48377 -0.45126 -0.44837 -0.43728 -0.42007 -0.40890 -0.38628 -0.36420 -0.36363 -0.31792 -0.31654 -0.30607 -0.29982 -0.27757 -0.26955 -0.25676 -0.24872 -0.22023 -0.14178 -0.09287 -0.06658 -0.05359 -0.00041 0.00637 0.05512 0.09654 0.11607 0.12306 0.13818 0.15819 0.18897 0.21172 0.22463 0.22467 0.24170 0.28518 0.29232 0.29359 0.30822 0.32027 0.32242 0.34750 0.35790 0.36059 0.37053 0.37373 0.37752 0.43127 0.44197 0.45492 0.46951 0.48686 0.52785 0.53000 0.53571 0.56545 0.58687 0.60520 0.63516 0.63882 0.64190 0.64461 0.67524 0.70231 0.70334 0.70599 0.73242 0.74007 0.76002 0.76978 0.81530 0.85790 0.86727 0.91046 0.95027 0.97821 1.00231 1.04868 1.06521 1.16248 1.19800 1.23097 1.34150 1.37044 1.56276 1.78259 5.82663 5.84696 5.84965 5.86110 5.86300 5.87470 5.88110 5.92109 5.92848 8.77181 8.89919 8.90948 22.17816 22.47108 22.52247 22.61376 22.63297 22.74542 31.33691 41.46512 41.58132 217.67468 217.82583 217.83832 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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0.00166 0.69394 -0.00321 0.00061 -1.39803 -0.63306 -0.01987 0.00284 -0.26395 0.06391 -1.01679 0.70050 0.29273 0.12604 0.08203 -1.62028 -2.39131 0.54053 -0.93029 -0.25577 -1.33145 -0.92287 2.79009 2.70515 1.78583 -0.07461 -0.42741 0.00007 0.00018 -0.00005 -0.02361 -0.10444 0.06924 -0.01443 -0.04707 -0.03951 -0.38507 0.14087 -0.09940 -0.09527 -0.10200 -0.15157 0.04127 -0.01940 0.10095 -0.06101 -0.00670 -0.04996 -0.07832 0.03012 -0.01690 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00030 -0.00044 -0.00045 -0.00003 0.00004 -0.00005 -0.00047 -0.00043 -0.00029 -0.00010 0.00010 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00042 0.00025 0.02636 0.01201 -0.01860 -0.00108 -0.03518 -0.07364 0.03209 -0.07756 -0.08398 0.01581 -0.00128 0.08673 -0.03596 0.14477 0.05570 -0.09775 -0.00008 -0.08711 0.17023 -0.00008 -0.00007 0.00289 -0.01594 0.00111 -0.00002 0.00003 0.00002 0.00004 -0.00989 -0.01474 -0.00002 -0.00007 0.00001 -0.06392 -0.03422 0.05427 0.00015 0.05442 0.08063 0.06596 -0.00360 -0.05309 0.01497 -0.03109 -0.05942 -0.06294 -0.09800 0.08602 0.00003 0.00015 -0.07166 -0.11201 -0.05221 0.00140 0.00733 -0.00030 -0.00034 0.03382 -0.13525 0.01576 0.13098 -0.00019 0.04506 -0.05061 0.01621 -0.00873 -0.00002 0.10564 0.02340 0.04142 -0.04423 -0.00025 0.04535 -0.00027 0.00007 -0.02048 0.02963 0.00029 0.00009 0.00265 -0.04308 0.05351 0.03739 -0.12367 -0.14145 0.04528 0.38752 -0.29969 -0.02480 0.07374 0.31230 -0.56272 0.39156 0.92545 -0.65177 -0.65891 -0.03354 0.00094 0.00000 -0.00001 0.00002 0.02133 0.00620 -0.01785 -0.00614 -0.00826 0.00520 0.05533 0.01774 0.01265 0.02701 0.00581 -0.00898 -0.00099 0.00339 -0.01963 0.00019 0.00232 -0.00023 0.01020 0.00331 0.00202 0.00013 0.00015 0.00005 -0.00039 0.00027 0.00110 0.00274 0.00086 0.00322 -0.00138 0.00224 0.00061 0.00369 0.00371 0.00209 -0.00002 0.00001 0.00044 0.00000 -0.00072 0.00000 0.00000 0.00068 -0.00002 -0.00603 -0.01203 -0.01379 -0.00391 0.00485 -0.00428 -0.00445 0.02024 -0.01189 -0.00184 -0.00503 0.00973 -0.00052 0.02893 0.00819 0.09489 0.01375 -0.06748 -0.00008 -0.07025 0.14845 -0.00004 -0.00003 0.03982 0.00924 0.00382 -0.00006 -0.00004 0.00002 0.00008 -0.01307 -0.01671 -0.00009 -0.00024 0.00007 -0.23947 -0.13206 0.20372 0.00065 0.30191 0.44226 0.57280 -0.11321 0.08577 0.49371 -0.03758 -0.18902 -0.20007 -1.23384 1.78667 -0.00058 0.00335 -1.34840 -2.13034 -1.22222 -0.74545 0.33063 -0.00148 0.00031 0.10324 0.09856 -0.15320 0.86606 -0.00022 0.46434 -0.74127 0.05358 0.51200 0.00339 2.83348 1.68498 0.54311 0.40389 0.00016 0.69127 -0.00354 -0.00176 1.47512 -0.43494 0.00846 -0.00189 0.26173 0.03827 1.01465 0.70440 -0.28852 0.12653 -0.08147 -1.61936 2.39067 0.54281 0.93147 -0.25267 1.33546 -0.91293 -2.79076 2.70683 1.78392 -0.07266 0.42824 0.00010 0.00016 -0.00014 -0.02338 0.10446 0.06932 0.01420 -0.04755 0.03893 -0.38520 -0.14278 -0.09593 -0.09524 -0.10178 0.15168 0.04135 0.01927 0.10098 -0.06119 -0.00681 0.04996 -0.07835 -0.03041 -0.01618 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 Cl 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 Cl 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|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 0.74385 1.22398 0.97524 1.00852 1.10319 0.91591 1.80122 1.78546 1.80126 0.22670 0.22836 0.22741 0.91257 0.70841 0.90449 0.83312 0.56550 0.92957 0.74385 1.22398 0.97524 1.00853 1.10318 0.91587 1.80123 1.78545 1.80126 0.22669 0.22836 0.22741 0.91267 0.70828 0.90456 0.83338 0.56526 0.92962 0.74383 1.22402 0.97462 1.00965 1.09404 0.92213 1.78236 1.80405 1.80208 0.22823 0.22654 0.22738 0.67253 0.94756 0.91472 0.49483 0.93549 0.94451 1.13269 0.85883 0.98690 0.92394 1.26641 1.01643 1.03880 0.37598 0.21627 0.36488 1.13269 0.85883 0.98691 0.92394 1.26618 1.01661 1.03876 0.37587 0.21655 0.36484 1.15950 0.83053 0.89468 0.58160 1.01582 0.96791 0.99592 0.19269 0.04709 0.30672 1.17417 0.81393 0.76069 0.22905 0.81481 0.93857 0.89595 -0.03471 -0.49394 0.18826 1.17434 0.81390 0.74784 0.67411 0.93694 0.84699 0.82061 0.13227 -0.07477 0.24670 1.17434 0.81390 0.74783 0.67399 0.93702 0.84692 0.82069 0.13207 -0.07482 0.24663 1.17431 0.81404 0.75080 0.50114 0.90520 0.94515 0.79463 -0.00864 0.11300 0.20333 1.17431 0.81404 0.75079 0.50119 0.90524 0.94509 0.79464 -0.00859 0.11287 0.20335 1.17438 0.81397 0.75733 0.61131 0.81380 0.96848 0.81391 -0.06747 0.04164 0.24710 0.50821 0.20301 0.50819 0.20305 -4.5549 -0.0007 -0.0003 4.5549 -98.3159 -86.2830 -87.1797 -0.0059 -0.0026 0.0032 -7.7230 4.3099 3.4131 -0.0059 -0.0026 0.0032 15.1596 0.0015 -0.0243 4.9217 -0.0081 -0.0153 24.5203 -0.0004 -0.0031 0.0113 -2326.8545 -1428.2397 -88.4317 -0.0372 0.0031 0.0006 -0.0289 0.0503 -0.0457 -609.9551 -384.3497 -267.1855 0.0073 0.0224 0.0056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.42869999999994 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClClO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.576487 0.000000 5.540029 5.539947 0.000000 3.380144 3.726788 6.774884 0.000000 3.726090 3.381806 6.775595 2.288750 0.000000 3.079195 3.080140 6.094876 1.284417 1.284244 0.000000 2.794052 2.794227 4.605774 2.367003 2.367245 1.489102 0.000000 1.804919 4.105450 4.081589 3.159599 3.330410 2.514658 1.411028 0.000000 4.105302 1.804939 4.081666 3.330297 3.160474 2.514961 1.410994 2.438196 0.000000 2.774706 4.633855 2.777668 4.453546 4.576297 3.812288 2.451527 1.407340 2.828958 0.000000 4.633843 2.774569 2.777735 4.575974 4.454490 3.812526 2.451535 2.828962 1.407384 2.470013 0.000000 4.079112 4.079003 1.809872 5.000386 5.001062 4.285004 2.795902 2.415628 2.415635 1.408973 1.408945 0.000000 2.908320 5.726043 2.921251 5.245627 5.427153 4.689920 3.442265 2.176620 3.921142 1.092194 3.459682 2.185545 0.000000 5.726029 2.907937 2.921502 5.426877 5.246657 4.690180 3.442220 3.921143 2.176588 3.459731 1.092191 2.185592 4.363013 0.000000 0.7571475 0.4790082 0.3077691 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= 140 140 140 140 140 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 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 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 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 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 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 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= 3916 NPrTT= 19170 LenC2= 3417 LenP2D= 11266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.18D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1813.96147867661 -1814.08176992783 -0.120291251221 -1814.25646223946 -0.174692311631 -1814.23987214247 0.016590096983 -1814.28320122165 -0.043329079175 -1814.28388788714 -0.000686665494 -1814.28465503746 -0.000767150319 -1814.28477337750 -0.000118340036 -1814.28477670456 -0.000003327062 -1814.28523165244 -0.000454947878 -1814.28523185866 -0.000000206220 -1814.28523148905 0.000000369606 -1814.28523187069 -0.000000381636 -1814.28523203763 -0.000000166942 -1814.28523203980 -0.000000002166 -1814.28523203988 -0.000000000084 -1814.28523203993 -0.000000000049 -1814.28523203992 0.000000000015 -1814.28523204 18 1.809752919808e+03 -6.233338858875e+03 1.639999615787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531817. IVT= 86066 IEndB= 86066 NGot= 939524096 MDV= 878646180 LenX= 878646180 LenY= 878623835 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79203022e+00 -2.89204573e-04 -1.18513230e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 8 8 7 6 6 6 6 6 6 1 1 -0.006274620 -0.045203221 -0.000014264 -0.006059343 0.045031083 0.000003964 -0.038485828 -0.000015214 0.000011811 0.034727135 -0.035212020 0.000078553 0.034543570 0.035345483 -0.000021276 0.002755823 0.000160486 -0.000091485 -0.003259510 -0.000171826 0.000044395 -0.015893403 0.005531925 -0.000005819 -0.015773768 -0.005458235 0.000035555 -0.007226869 -0.012296675 -0.000004292 -0.007342374 0.012253689 -0.000016045 0.029341650 0.000063492 -0.000023176 -0.000530237 -0.003901187 -0.000000521 -0.000522225 0.003872219 0.000002600 0.045203221 0.017179792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1814.32188735049 -1814.32194714795 -0.000059797467 -1814.32194731810 -0.000000170143 -1814.32194414629 0.000003171803 -1814.32194780004 -0.000003653745 -1814.32194794867 -0.000000148628 -1814.32194794917 -0.000000000498 -1814.32194794919 -0.000000000022 -1814.32194794922 -0.000000000036 -1814.32194795 9 1.808603916717e+03 -6.169376835226e+03 1.608497120692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531817. IVT= 86066 IEndB= 86066 NGot= 939524096 MDV= 878646180 LenX= 878646180 LenY= 878623835 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 V V V -100.747633 -100.747629 -100.742387 -18.834152 -18.834106 -14.242924 -10.026611 -10.026589 -10.019339 -10.016782 -9.972364 -9.972344 -9.226424 -9.226403 -9.221302 -7.052824 -7.052821 -7.047425 -7.038167 -7.038163 -7.037661 -7.037657 -7.033224 -7.032684 -1.143325 -0.988810 -0.884834 -0.838703 -0.836055 -0.786238 -0.760570 -0.720831 -0.660341 -0.609520 -0.576686 -0.521959 -0.518844 -0.479434 -0.473770 -0.463545 -0.452500 -0.440204 -0.417984 -0.401979 -0.387584 -0.356424 -0.355095 -0.314729 -0.311373 -0.302432 -0.301204 -0.295922 -0.283799 -0.280817 -0.265628 -0.253102 -0.157405 -0.099982 -0.099159 -0.090870 -0.034118 -0.031573 0.033187 0.046622 0.097548 0.106141 0.119687 0.157574 0.170025 0.210270 0.211599 0.230610 0.235443 0.283391 0.292887 0.298880 0.303904 0.309662 0.319216 0.336529 0.341047 0.353450 0.360579 0.373257 0.375111 0.409630 0.437508 0.458315 0.464650 0.475999 0.486187 0.497319 0.517545 0.568925 0.569962 0.594568 0.604850 0.614333 0.616149 0.646491 0.661955 0.673530 0.685836 0.713030 0.719751 0.732069 0.734480 0.744601 0.778011 0.810239 0.837070 0.870306 0.903900 0.904635 0.961218 1.000332 1.003911 1.122705 1.142478 1.228320 1.265276 1.354680 1.616874 1.656199 5.833297 5.840087 5.848061 5.861427 5.862239 5.867230 5.877159 5.880061 5.884713 8.683113 8.826243 8.827948 22.173414 22.456317 22.508224 22.595681 22.612858 22.722544 31.286840 41.448710 41.492971 217.569505 217.736489 217.741852 137.016843 137.016847 137.016864 29.116423 29.116529 22.047277 15.954542 15.957060 15.956593 15.953351 15.953031 15.955018 21.398447 21.398402 21.398211 20.478596 20.478599 20.478733 20.498262 20.498263 20.498387 20.498387 20.497854 20.498082 2.509518 2.834904 1.811373 2.512204 2.451449 2.780891 2.240725 2.138597 2.336696 1.823215 1.957625 2.355573 1.511227 2.008519 2.444401 1.875412 1.863271 1.781751 1.188498 2.124720 1.778562 1.723736 1.704411 2.407182 2.433020 2.423329 2.347658 2.507913 2.182364 2.436781 1.843167 2.282665 2.830699 1.795507 1.618647 2.819762 2.834119 2.805469 1.962266 3.493855 1.884436 1.719252 1.569300 1.107880 2.069012 3.093256 2.028689 1.587192 1.281002 1.463907 1.394361 1.781222 1.659069 2.368471 1.864491 2.634993 2.520346 1.607474 1.592549 2.140335 1.565892 1.775278 2.459300 2.464091 2.547548 2.357841 1.711295 2.465018 3.605888 2.355430 2.107879 3.159840 2.958834 2.873951 2.838916 2.773586 3.113766 3.111046 2.660646 2.743593 2.971750 2.738738 2.617992 2.791071 2.647711 2.362880 3.036048 2.704750 3.016232 3.073922 3.275319 3.032372 3.039253 3.846786 3.488971 3.105288 3.444340 3.619271 5.094220 5.292400 16.516805 16.513361 16.513116 16.577961 16.532036 16.552734 16.559645 16.535855 16.508023 34.806900 34.895145 34.904490 57.407342 57.405754 57.406934 57.397835 57.396277 57.385806 80.067261 105.847550 105.840587 561.813178 561.998905 562.001594 1.808603916717D+03 PT2988.300S Wed May 3 09:26:58 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O N C C C C C C H H 0.105231 0.105180 0.051452 -0.181147 -0.181175 0.007534 0.713238 -0.318935 -0.318589 -0.192955 -0.192922 -0.174450 0.288778 0.288762 0.00000 -14.24292 -10.02661 -10.02659 -10.01934 -10.01678 -9.97236 -9.97234 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-0.00127 0.00190 0.00071 0.00291 0.00285 0.00350 -0.00008 0.00029 0.00015 0.00007 0.00001 0.00083 -0.00010 0.00001 -0.00080 -0.00622 0.00171 -0.01128 0.01126 -0.00516 -0.00977 -0.00436 0.01743 -0.01205 -0.00216 -0.00432 -0.02666 0.00691 -0.01125 0.00805 0.02240 0.10005 0.07667 -0.00325 -0.06248 -0.14167 0.00062 -0.00081 -0.01294 0.01886 0.00917 -0.00247 -0.00171 -0.00164 -0.01309 -0.00070 0.00015 -0.06226 0.00857 -0.01319 -0.17776 -0.10763 0.17474 0.01509 -0.10382 -0.44155 0.30742 0.66160 0.05610 0.26317 0.01475 -0.55095 -0.01347 -1.33881 1.33895 0.01576 -1.96757 -0.68117 -0.99607 -0.73474 0.00949 -0.22120 1.25253 -0.66819 0.10032 -0.02237 0.77757 1.22760 0.10192 -0.36035 0.76175 -0.17500 -0.64864 -1.22907 -0.29698 2.62830 0.59669 1.18298 -0.00895 0.82939 0.15338 -0.05296 0.31683 -0.49164 -1.68751 0.31760 -0.15576 0.23416 -0.44670 -0.13905 -0.53467 -0.11128 -0.27840 -1.12763 0.99151 -1.42662 0.34880 1.84336 -0.13736 -1.04519 -2.95213 -2.21050 -2.47865 0.49739 0.18001 -0.00312 -0.00045 -0.00589 -0.07306 0.09955 0.01720 0.07081 -0.06623 0.02123 -0.34247 -0.19255 -0.04606 -0.09346 -0.10153 0.16394 0.02503 -0.00229 0.10651 -0.04342 -0.03104 0.01228 -0.06906 -0.04001 -0.00961 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 Cl 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 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 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 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0.71248 0.91858 0.84506 0.62200 0.94938 0.74386 1.22398 0.97508 1.00967 1.09705 0.92767 1.79849 1.78602 1.80245 0.22720 0.22845 0.22741 0.87396 0.71253 0.91862 0.84493 0.62211 0.94945 0.74385 1.22400 0.97484 1.01006 1.09399 0.92693 1.78101 1.80370 1.80251 0.22885 0.22692 0.22764 0.64856 0.93879 0.91683 0.53126 0.95667 0.96607 1.13282 0.85872 1.00004 0.92286 1.27893 1.01196 0.97718 0.38872 0.33945 0.23391 1.13282 0.85872 1.00003 0.92281 1.27943 1.01208 0.97666 0.38892 0.33946 0.23351 1.15965 0.83055 0.89015 0.66056 0.99242 0.97358 0.94559 0.18132 0.29324 0.08227 1.17429 0.81395 0.76103 0.28252 0.78463 0.92219 0.88881 -0.06077 -0.38395 0.18007 1.17444 0.81395 0.74469 0.69742 0.91187 0.80865 0.83133 0.05500 -0.05208 0.24922 1.17444 0.81395 0.74468 0.69750 0.91176 0.80869 0.83137 0.05504 -0.05208 0.24920 1.17434 0.81408 0.75293 0.51362 0.89635 0.94111 0.79078 0.01650 0.10597 0.20669 1.17434 0.81408 0.75293 0.51362 0.89627 0.94115 0.79081 0.01636 0.10607 0.20674 1.17450 0.81401 0.75305 0.64527 0.77090 0.94758 0.81900 -0.04713 -0.02698 0.24263 0.50439 0.20160 0.50440 0.20160 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O N C C C C C C H H 0.031108 0.031065 -0.002477 -0.144591 -0.144451 -0.009316 0.637248 -0.234478 -0.234549 -0.212373 -0.212378 -0.092820 0.294003 0.294009 0.00000 -1.46544781e+00 6.17242793e-04 1.35109349e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7248 0.0016 0.0034 3.7248 -97.2639 -83.1025 -92.3178 0.0078 0.0059 1.9054 -6.3691 7.7922 -1.4231 0.0078 0.0059 1.9054 31.5073 0.0195 0.0358 11.6363 0.0180 0.0263 13.6452 0.0024 0.0118 2.1396 -2428.9223 -1394.9018 -187.2304 0.2093 1.2264 0.0857 -51.7517 1.2776 -60.8158 -592.8247 -446.4841 -278.6933 -7.0946 0.3419 0.0092 0 -1814.3219479 9.993E-9 2.716E-5 -4.7352954,5.7933219,-1.0580264,0.005776,0.0043723,1.4166496 C01 [X(C6H2Cl3N1O2)] -1.4654478 0.0006172 0.0013511 @ -0.000012130 -0.000017719 -0.000007765 0.000013471 -0.000004504 -0.000008716 0.000002151 0.000004195 0.000001793 0.000011623 0.000015868 -0.000039404 0.000032616 0.000019512 -0.000065587 -0.000036222 -0.000003361 0.000132836 -0.000016747 -0.000020211 -0.000001349 0.000026080 0.000004729 -0.000017666 0.000011323 0.000019619 0.000009457 -0.000013671 -0.000008887 0.000006591 0.000010393 0.000002266 -0.000004647 -0.000021298 -0.000008272 -0.000006298 0.000000884 0.000001212 -0.000006223 -0.000008473 -0.000004446 0.000006979 224.42869999999994 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClClO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000029228 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2Cl3NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.42869999999994 0 1 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClClO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8863.inp" -scrdir="/scratch/" chk=000029228-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 000029228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 16 16 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 0 0 2 0 0 0 0 0 0 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| 0.000131 0.000032 0.012491 0.002842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.221946e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.9538925428 148 332 148 56 56 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 0 224.42869999999994 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClClO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.576487 0.000000 5.540028 5.539947 0.000000 3.380144 3.726788 6.774884 0.000000 3.726090 3.381806 6.775595 2.288750 0.000000 3.079194 3.080141 6.094876 1.284417 1.284244 0.000000 2.794051 2.794227 4.605774 2.367003 2.367245 1.489102 0.000000 1.804919 4.105449 4.081589 3.159599 3.330410 2.514658 1.411028 0.000000 4.105301 1.804939 4.081666 3.330296 3.160473 2.514961 1.410994 2.438196 0.000000 2.774705 4.633855 2.777668 4.453546 4.576297 3.812288 2.451527 1.407340 2.828958 0.000000 4.633843 2.774569 2.777734 4.575975 4.454491 3.812527 2.451536 2.828962 1.407385 2.470013 0.000000 4.079111 4.079003 1.809872 5.000385 5.001062 4.285004 2.795902 2.415628 2.415635 1.408972 1.408944 0.000000 2.908319 5.726043 2.921252 5.245627 5.427153 4.689920 3.442264 2.176620 3.921142 1.092195 3.459682 2.185545 0.000000 5.726028 2.907937 2.921502 5.426876 5.246656 4.690180 3.442220 3.921142 2.176588 3.459731 1.092191 2.185591 4.363013 0.000000 C6H2Cl3NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.42869999999994 AuxInfo=1/0/N:10,11,12,8,9,7,3,1,2,6,4,5/E:(1,2)(4,5)(8,9)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.1/rA:14ClClClO1O1NC3C3C3C3C3C3HH/rB:;;;;s4s5;s6;s1s7;s2s7;s8;s9;s3s10s11;s10;s11;/rC:;;;;;;;;;;;;;; 0.7571476 0.4790082 0.3077692 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= 3916 NPrTT= 19170 LenC2= 3417 LenP2D= 11266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.18D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 140 140 140 140 140 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1813.99314324115 -1814.11211047266 -0.118967231511 -1814.28719724816 -0.175086775506 -1814.27384868195 0.013348566218 -1814.31983076854 -0.045982086594 -1814.31964115537 0.000189613174 -1814.32154043256 -0.001899277189 -1814.32178446777 -0.000244035214 -1814.32178853972 -0.000004071955 -1814.32194711367 -0.000158573946 -1814.32194707219 0.000000041482 -1814.32194646566 0.000000606532 -1814.32194688765 -0.000000421993 -1814.32194744332 -0.000000555672 -1814.32194745227 -0.000000008952 -1814.32194745262 -0.000000000350 -1814.32194745266 -0.000000000033 -1814.32194745266 -0.000000000007 -1814.32194745 18 1.808603928383e+03 -6.169377053168e+03 1.608497284789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532053. IVT= 86302 IEndB= 86302 NGot= 939524096 MDV= 878645944 LenX= 878645944 LenY= 878623599 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= 11026 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= 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62450333. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.14D-14 2.22D-09 XBig12= 3.09D+02 1.12D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.14D-14 2.22D-09 XBig12= 3.07D+02 4.35D+00. 42 vectors produced by pass 2 Test12= 1.14D-14 2.22D-09 XBig12= 9.39D-01 2.86D-01. 42 vectors produced by pass 3 Test12= 1.14D-14 2.22D-09 XBig12= 2.06D-03 7.60D-03. 41 vectors produced by pass 4 Test12= 1.14D-14 2.22D-09 XBig12= 8.37D-07 1.76D-04. 19 vectors produced by pass 5 Test12= 1.14D-14 2.22D-09 XBig12= 3.33D-10 2.41D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 2.22D-09 XBig12= 7.94D-14 4.70D-08. 1 vectors produced by pass 7 Test12= 1.14D-14 2.22D-09 XBig12= 2.82D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 232 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.145 -0.001 122.985 -0.003 -1.891 55.208 277.060 -0.005 242.016 -0.018 -18.242 152.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT436.900S Wed May 3 09:28:53 2017 -100.74763 -100.74763 -100.74238 -18.83415 -18.83411 -14.24292 -10.02661 -10.02659 -10.01934 -10.01679 -9.97237 -9.97235 -9.22642 -9.22640 -9.22130 -7.05282 -7.05282 -7.04742 -7.03816 -7.03816 -7.03766 -7.03765 -7.03322 -7.03268 -1.14332 -0.98881 -0.88483 -0.83870 -0.83605 -0.78624 -0.76057 -0.72083 -0.66034 -0.60952 -0.57669 -0.52196 -0.51884 -0.47943 -0.47377 -0.46354 -0.45250 -0.44020 -0.41799 -0.40198 -0.38758 -0.35642 -0.35509 -0.31473 -0.31137 -0.30243 -0.30120 -0.29592 -0.28380 -0.28082 -0.26563 -0.25310 -0.15740 -0.09998 -0.09916 -0.09087 -0.03412 -0.03157 0.03319 0.04662 0.09754 0.10612 0.11968 0.15755 0.17002 0.21027 0.21157 0.23059 0.23544 0.28335 0.29289 0.29886 0.30387 0.30966 0.31920 0.33653 0.34105 0.35342 0.36054 0.37325 0.37510 0.40962 0.43749 0.45831 0.46465 0.47598 0.48623 0.49733 0.51755 0.56893 0.56994 0.59456 0.60484 0.61433 0.61615 0.64649 0.66196 0.67353 0.68584 0.71304 0.71976 0.73207 0.73448 0.74463 0.77802 0.81025 0.83708 0.87031 0.90389 0.90463 0.96119 1.00032 1.00384 1.12264 1.14247 1.22830 1.26527 1.35470 1.61687 1.65618 5.83330 5.84007 5.84805 5.86143 5.86224 5.86724 5.87717 5.88007 5.88473 8.68312 8.82625 8.82795 22.17341 22.45631 22.50822 22.59568 22.61286 22.72254 31.28684 41.44871 41.49297 217.56951 217.73649 217.74186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl O O N C C C C C C H H 0.031090 0.031047 -0.002450 -0.144589 -0.144450 -0.009294 0.637154 -0.234403 -0.234470 -0.212375 -0.212382 -0.092870 0.293993 0.293999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O O N C C C C C C 0.031090 0.031047 -0.002450 -0.144589 -0.144450 -0.009294 0.637154 -0.234403 -0.234470 0.081618 0.081617 -0.092870 0.00000 -1.46553561e+00 8.56986485e-06 -3.22490946e-04 1.47144620e+02 -1.23455842e-03 1.22984639e+02 -3.16914599e-03 -1.89097646e+00 5.52082042e+01 0.0025 0.0033 0.0037 2.9479 3.9630 6.3472 22.3177 61.2199 124.1733 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 22.3103 61.2141 124.1732 144.3149 175.8195 176.4207 193.0560 210.1722 283.7539 350.7904 411.2040 425.4711 457.7438 501.9614 516.6553 573.1787 680.8716 710.1758 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