Gaussian 09 GINC-KIMIK2080 CBGUSER 000077602 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.4159609999999 0 1 AuxInfo=1/0/N:15,16,13,11,14,12,10,9,3,2,1,8,6,7,5,4/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,16.4/rA:24ClClClP4OOOO1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s2s11;s10;s3s12s13;s6;s7;s11;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20357.inp" -scrdir="/scratch/" chk=000077602.chk nprocshared=4 mem=3GB #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 000077602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 4 5 6 7 9 9 10 11 11 12 13 13 15 15 15 16 16 16 10 12 14 5 6 7 8 9 15 16 10 11 13 12 17 14 14 18 19 20 21 22 23 24 1.7253 1.7289 1.729 1.6154 1.6207 1.6218 1.5029 1.3687 1.4169 1.4174 1.3922 1.3921 1.3949 1.3949 1.0841 1.3949 1.395 1.0881 1.0926 1.0926 1.0931 1.0924 1.0929 1.0928 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 5 6 6 7 4 4 4 5 5 10 1 1 9 9 9 12 2 2 11 10 10 14 3 3 12 6 6 6 19 19 20 7 7 7 22 22 23 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 8 7 8 8 9 15 16 10 11 11 9 13 13 12 17 17 11 14 14 14 18 18 12 13 13 19 20 21 20 21 21 22 23 24 23 24 24 104.1346 103.436 115.0111 104.0291 115.2769 113.558 125.0118 118.4294 120.0419 121.0588 118.5637 120.3774 121.1306 119.0493 119.8201 119.8112 122.2749 117.9133 117.7995 122.1995 120.001 119.9913 119.8978 120.111 122.1858 117.8151 119.9991 108.704 110.4753 109.7575 109.0324 109.0392 109.8019 110.6994 109.9769 108.5708 109.865 108.8408 108.8451 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|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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 5 5 11 11 5 5 10 10 1 1 9 9 9 9 17 17 2 2 11 11 10 10 18 18 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 6 6 6 7 7 7 9 9 15 15 15 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 14 9 9 9 15 15 15 16 16 16 10 11 19 20 21 22 23 24 1 13 1 13 12 17 12 17 14 18 14 18 2 14 2 14 3 13 3 13 3 12 3 12 -67.1159 -175.6082 59.9962 -173.0546 -65.0012 59.9987 54.6624 -53.909 179.999 -179.977 0.0 179.2146 59.6161 -61.6056 57.6107 -63.9813 177.0259 0.01 179.9845 -179.9666 0.0079 -179.9763 0.2949 0.0009 -179.7279 179.9672 -0.0224 -0.0078 -179.9975 179.9827 -0.0097 -0.2768 179.7308 -0.0011 -179.9823 179.991 0.0097 -179.983 -0.0009 0.0066 179.9886 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|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-06 114 144 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 24 24 24 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= 8256 NPrTT= 39696 LenC2= 6931 LenP2D= 21375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.41D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00282 0.00819 0.01542 0.01667 0.02152 0.02156 0.02162 0.02165 0.02172 0.02193 0.02206 0.02312 0.02325 0.02705 0.10240 0.10458 0.10861 0.10930 0.11800 0.13233 0.13844 0.14905 0.15883 0.15978 0.15999 0.16012 0.16052 0.16060 0.16341 0.17883 0.18489 0.21455 0.22610 0.23466 0.24323 0.24882 0.24996 0.25000 0.25092 0.25194 0.29370 0.30788 0.32565 0.32804 0.34458 0.34468 0.34499 0.34519 0.34529 0.34948 0.34997 0.35219 0.36086 0.41903 0.42804 0.42912 0.43722 0.45073 0.46449 0.46592 0.47272 0.48763 0.51323 0.55258 0.73095 RFO step: Lambda=-4.64305236D-08. 1 2 3 0.00104387 0.00000108 0.00000000 0.00000094 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.41441 3.41342 3.41424 3.30738 3.26342 3.21292 2.98917 2.65351 2.81281 2.81900 2.67342 2.67149 2.65667 2.66112 2.06892 2.66769 2.66518 2.06492 2.07785 2.08555 2.08509 2.08535 2.08202 2.07726 1.72858 1.71140 2.06648 1.88083 2.02711 2.00560 2.15134 2.06842 2.09693 2.05842 2.13442 2.08868 2.09436 2.08352 2.10530 2.08824 2.09376 2.10117 2.06535 2.11563 2.10217 2.08718 2.09968 2.09630 2.12190 2.06660 2.09468 1.81989 1.92520 1.93453 1.92754 1.93227 1.92236 1.92560 1.92009 1.81207 1.92943 1.93401 1.93963 -1.24898 3.12231 0.95692 2.63780 -1.87325 0.40512 0.87058 -0.91382 3.07913 2.47086 -0.73304 -2.87782 1.33580 -0.79802 1.02998 -1.10332 3.10297 -0.05549 3.08531 -3.13647 0.00433 -3.09333 0.04156 -0.01509 3.11980 -3.13550 -0.00082 0.00689 3.14156 -3.13580 0.01476 0.01251 -3.12011 0.00449 -3.13590 3.13686 -0.00354 3.13545 -0.00730 0.00077 3.14120 0.00002 -0.00001 -0.00001 -0.00010 0.00004 0.00006 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00003 0.00006 -0.00032 0.00009 0.00025 0.00001 -0.00015 -0.00010 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00023 0.00011 0.00022 0.00016 -0.00001 -0.00022 0.00022 -0.00014 -0.00021 0.00002 0.00006 -0.00008 -0.00005 -0.00006 0.00010 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00008 -0.00001 -0.00001 0.00002 0.00008 0.00002 0.00003 -0.00009 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00005 0.00000 0.00000 0.00106 0.00092 0.00099 0.00096 0.00103 0.00086 -0.00013 0.00004 0.00010 -0.00034 -0.00030 0.00035 0.00039 0.00038 -0.00048 -0.00046 -0.00047 0.00006 0.00013 0.00003 0.00009 -0.00009 -0.00013 -0.00006 -0.00009 0.00002 -0.00005 -0.00005 -0.00011 -0.00005 -0.00002 -0.00002 0.00002 0.00007 0.00010 0.00004 0.00006 -0.00001 -0.00003 0.00006 0.00003 -0.00004 -0.00002 -0.00005 -0.00018 0.00005 0.00005 -0.00003 0.00003 0.00003 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00008 -0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00005 -0.00009 0.00003 0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00015 -0.00023 -0.00016 0.00055 0.00054 0.00056 0.00012 0.00011 0.00008 -0.00021 -0.00030 0.00034 0.00033 0.00032 0.00001 0.00000 0.00001 -0.00009 -0.00015 0.00000 -0.00006 0.00011 0.00016 0.00002 0.00007 -0.00004 0.00001 0.00003 0.00008 0.00001 0.00005 -0.00003 0.00001 0.00000 -0.00005 -0.00004 -0.00009 0.00000 0.00005 -0.00005 0.00000 0.00016 -0.00005 0.00001 -0.00051 0.00014 0.00030 -0.00002 -0.00012 -0.00006 0.00007 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00023 0.00008 0.00022 0.00024 -0.00003 -0.00025 0.00024 -0.00015 -0.00024 0.00008 -0.00003 -0.00005 -0.00003 -0.00003 0.00006 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00007 0.00002 0.00000 -0.00007 -0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00091 0.00069 0.00083 0.00151 0.00157 0.00142 -0.00002 0.00014 0.00017 -0.00054 -0.00060 0.00069 0.00072 0.00070 -0.00047 -0.00046 -0.00045 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 0.00003 -0.00005 0.00002 0.00008 0.00005 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 3.41457 3.41338 3.41425 3.30687 3.26356 3.21321 2.98915 2.65339 2.81275 2.81907 2.67341 2.67149 2.65665 2.66113 2.06893 2.66769 2.66518 2.06492 2.07786 2.08556 2.08510 2.08535 2.08202 2.07727 1.72835 1.71148 2.06670 1.88107 2.02708 2.00535 2.15158 2.06827 2.09668 2.05849 2.13439 2.08863 2.09433 2.08349 2.10536 2.08826 2.09375 2.10115 2.06536 2.11563 2.10215 2.08715 2.09967 2.09634 2.12189 2.06660 2.09469 1.81997 1.92523 1.93453 1.92746 1.93225 1.92236 1.92564 1.92010 1.81207 1.92940 1.93401 1.93963 -1.24807 3.12300 0.95775 2.63931 -1.87168 0.40653 0.87056 -0.91368 3.07930 2.47032 -0.73364 -2.87713 1.33652 -0.79733 1.02951 -1.10378 3.10251 -0.05551 3.08528 -3.13644 0.00436 -3.09332 0.04159 -0.01513 3.11978 -3.13552 -0.00086 0.00687 3.14153 -3.13584 0.01479 0.01246 -3.12009 0.00457 -3.13585 3.13686 -0.00356 3.13545 -0.00728 0.00078 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.005348 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.321996e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 4 5 6 7 9 9 10 11 11 12 13 13 15 15 15 16 16 16 10 12 14 5 6 7 8 9 15 16 10 11 13 12 17 14 14 18 19 20 21 22 23 24 1.8068 1.8063 1.8067 1.7502 1.7269 1.7002 1.5818 1.4042 1.4885 1.4917 1.4147 1.4137 1.4058 1.4082 1.0948 1.4117 1.4104 1.0927 1.0996 1.1036 1.1034 1.1035 1.1018 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 5 6 6 7 4 4 4 5 5 10 1 1 9 9 9 12 2 2 11 10 10 14 3 3 12 6 6 6 19 19 20 7 7 7 22 22 23 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 7 8 7 8 8 9 15 16 10 11 11 9 13 13 12 17 17 11 14 14 14 18 18 12 13 13 19 20 21 20 21 21 22 23 24 23 24 24 99.0402 98.056 118.4006 107.7634 116.1447 114.9125 123.2626 118.5117 120.1451 117.9385 122.2934 119.6725 119.9981 119.377 120.6249 119.6471 119.9637 120.3881 118.3361 121.2165 120.4454 119.5869 120.3029 120.109 121.576 118.4076 120.0163 104.2723 110.306 110.8403 110.4397 110.7112 110.1429 110.3288 110.013 103.824 110.5484 110.8105 111.1329 -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|-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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 5 5 11 11 5 5 10 10 1 1 9 9 9 9 17 17 2 2 11 11 10 10 18 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 6 6 6 7 7 7 9 9 15 15 15 16 16 16 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 14 14 14 9 9 9 15 15 15 16 16 16 10 11 19 20 21 22 23 24 1 13 1 13 12 17 12 17 14 18 14 18 2 14 2 14 3 13 3 13 3 12 3 -71.5612 178.8953 54.8275 151.1349 -107.3293 23.2115 49.8803 -52.3582 176.4212 141.5699 -42.0 -164.8867 76.5355 -45.7233 59.0137 -63.2156 177.7869 -3.1794 176.7751 -179.7064 0.248 -177.235 2.3814 -0.8648 178.7516 -179.6507 -0.0472 0.3946 179.9981 -179.6683 0.8456 0.7169 -178.7692 0.2575 -179.6739 179.7286 -0.2028 179.6483 -0.4182 0.044 -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|-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 0 0 0 0 0 0 0 297.4159609999999 AuxInfo=1/0/N:15,16,13,11,14,12,10,9,3,2,1,8,6,7,5,4/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,16.4/rA:24ClClClP4OOOO1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s2s11;s10;s3s12s13;s6;s7;s11;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243023 0.000000 5.359164 3.237146 0.000000 4.605893 5.336883 6.929422 0.000000 3.005692 5.048985 5.881361 1.615449 0.000000 5.300150 5.129702 6.976152 1.620742 2.552494 0.000000 5.068654 6.949566 8.342568 1.621790 2.541142 2.555656 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22403 0.97455 1.00964 1.09213 0.91909 1.80240 1.78366 1.80249 0.22678 0.22835 0.22745 0.92543 0.68667 0.91903 0.90671 0.53465 0.95468 0.74383 1.22403 0.97465 1.00949 1.09272 0.91954 1.80268 1.78343 1.80238 0.22673 0.22838 0.22744 0.92943 0.68361 0.91789 0.90183 0.53475 0.95235 0.74382 1.22403 0.97456 1.00970 1.09196 0.91936 1.78282 1.80346 1.80227 0.22842 0.22669 0.22747 0.67599 0.93906 0.91616 0.51998 0.92229 0.95134 0.74217 1.22742 0.95261 1.02748 1.03818 0.10929 1.83024 1.83158 1.83354 0.16513 0.16477 0.16437 0.57285 0.58589 0.60523 0.33095 0.24020 0.18209 1.13208 0.85962 0.91460 0.93489 1.01481 1.21452 1.29679 0.24698 0.42989 0.50102 1.13216 0.85960 0.91911 0.93455 1.18678 1.15909 1.15301 0.41469 0.34896 0.39373 1.13222 0.85954 0.92541 0.93683 1.13503 1.17949 1.17132 0.37825 0.37204 0.39199 1.13258 0.85908 0.95964 0.99929 1.18772 1.12982 1.06069 0.45103 0.42463 0.35870 1.17431 0.81400 0.77499 0.17363 0.75727 0.96012 0.86466 -0.07489 -0.24831 0.16324 1.17428 0.81395 0.74012 0.68800 0.94441 0.80988 0.87191 0.14639 -0.05112 0.25590 1.17426 0.81401 0.75277 0.50271 0.92840 0.93046 0.80885 0.02082 0.09869 0.22389 1.17432 0.81389 0.74062 0.66350 0.94219 0.81183 0.85571 0.02074 -0.09663 0.23942 1.17432 0.81404 0.75191 0.49561 0.91885 0.92692 0.79369 0.03840 0.05894 0.20689 1.17431 0.81394 0.74310 0.64041 0.80608 0.94481 0.86389 -0.07442 -0.01081 0.23804 1.17427 0.81438 0.74902 0.66577 0.83038 0.84599 0.99352 0.10713 0.11829 0.20635 1.17426 0.81434 0.74877 0.66825 0.98696 0.87955 0.80690 0.21168 0.12685 0.09808 0.51030 0.16700 0.50874 0.20680 0.51409 0.23623 0.51793 0.24740 0.51470 0.22849 0.51848 0.25183 0.51475 0.22751 0.51408 0.23656 2.4816 -0.7909 -4.1510 4.9004 -110.5729 -116.5249 -127.3008 3.9935 -13.6669 -3.4396 7.5600 1.6080 -9.1679 3.9935 -13.6669 -3.4396 154.9093 1.8678 -9.9919 50.9215 -21.1760 -45.9174 23.5179 -6.7164 -11.9017 -10.3967 -5063.1769 -2036.5294 -395.1087 124.9863 -170.0774 118.5547 -21.7955 -51.5554 -35.2484 -1120.3028 -964.5449 -418.5366 -17.7648 -40.2481 27.2439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.4159609999999 AuxInfo=1/0/N:15,16,13,11,14,12,10,9,3,2,1,8,6,7,5,4/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,16.4/rA:24ClClClP4OOOO1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s2s11;s10;s3s12s13;s6;s7;s11;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423554 0.000000 5.534357 3.293914 0.000000 4.514160 5.774632 7.206826 0.000000 2.994577 5.233217 6.030899 1.750188 0.000000 4.477509 6.199120 7.251836 1.726927 2.644855 0.000000 4.955647 7.322312 8.586159 1.700202 2.605355 2.768485 0.000000 5.793619 5.274542 7.392123 1.581799 2.863351 2.809219 2.767398 0.000000 2.796790 4.090742 4.629328 2.780416 1.404176 3.288475 3.971751 3.484689 0.000000 1.806828 4.616741 4.085473 3.966330 2.415487 4.113925 4.944458 4.864413 1.414713 0.000000 4.112076 2.767747 4.124731 3.271242 2.468057 3.871283 4.722529 3.317707 1.413693 2.445420 0.000000 4.617497 1.806305 2.815711 4.642679 3.740452 5.008472 6.111692 4.617483 2.439480 2.810680 1.408205 0.000000 2.780858 4.119902 2.770903 5.161717 3.711649 5.208189 6.287766 5.833266 2.450337 1.405848 2.830778 2.444152 0.000000 4.095924 2.810461 1.806741 5.435066 4.225187 5.583972 6.781688 5.729618 2.822902 2.433808 2.447555 1.411681 1.410350 0.000000 5.856363 6.572702 7.941497 2.766192 4.001910 1.488475 3.785862 3.184006 4.467038 5.340263 4.698285 5.705023 6.254790 6.410485 0.000000 4.415285 8.167687 8.910053 2.768284 3.007835 3.261177 1.491750 4.138069 4.357476 4.948354 5.431368 6.731844 6.351795 7.125845 4.456021 0.000000 4.974542 2.892356 4.993018 2.975805 2.721519 3.830281 4.464436 2.534040 2.177891 3.438298 1.094823 2.177490 3.925486 3.440857 4.461355 5.440314 0.000000 2.912731 4.985002 2.890674 6.090446 4.586371 6.009470 7.105326 6.870703 3.440942 2.172706 3.923485 3.434993 1.092709 2.174691 7.071792 6.987930 5.018176 0.000000 5.916637 6.855872 7.888605 3.638262 4.575981 2.057071 4.648107 4.184804 4.849573 5.485736 5.129768 5.953491 6.275271 6.481271 1.099552 5.074450 5.071140 6.980838 0.000000 6.573304 7.530333 9.009684 3.148008 4.615673 2.138621 3.726227 3.507660 5.308445 6.223719 5.598131 6.694206 7.234557 7.438864 1.103625 4.399453 5.257970 8.047012 1.809574 0.000000 6.300096 5.885341 7.628732 2.915501 4.179860 2.145133 4.203061 2.782445 4.455581 5.475956 4.347109 5.282947 6.254901 6.167159 1.103384 5.126689 3.936260 7.157910 1.812348 1.809453 0.000000 4.409527 8.394953 8.986053 3.018784 3.373191 2.878971 2.141694 4.482219 4.586279 5.050689 5.691708 6.927788 6.417003 7.240901 3.979192 1.103518 5.773100 6.990840 4.418892 3.896349 4.827935 0.000000 3.569475 7.840749 8.293846 3.045376 2.617680 3.647193 2.136383 4.459637 3.868363 4.259984 5.077266 6.293938 5.657818 6.539706 5.022271 1.101755 5.257041 6.221949 5.565322 5.168327 5.627828 1.812487 0.000000 5.340800 9.117347 9.937439 3.638714 3.992408 4.223196 2.053599 4.819679 5.368817 5.966704 6.401354 7.726606 7.372328 8.150233 5.272234 1.099240 6.330861 7.988329 5.932932 5.029270 5.942191 1.813286 1.815342 0.000000 0.5079607 0.2017996 0.1612573 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= 198 198 199 199 199 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8256 NPrTT= 39696 LenC2= 6908 LenP2D= 21051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2330.35401300606 -2330.21165593335 0.142357072712 -2330.56471313972 -0.353057206367 -2329.82546140287 0.739251736852 -2330.76351052799 -0.938049125125 -2330.80842698119 -0.044916453198 -2330.80944115581 -0.001014174621 -2330.80956744329 -0.000126287476 -2330.80958216229 -0.000014719006 -2330.80958307232 -0.000000910027 -2330.80959412566 -0.000011053345 -2330.80959447882 -0.000000353155 -2330.80959420981 0.000000269012 -2330.80959458418 -0.000000374376 -2330.80959459278 -0.000000008596 -2330.80959459385 -0.000000001071 -2330.80959459386 -0.000000000005 -2330.80959459394 -0.000000000087 -2330.80959459 18 2.324960129081e+03 -8.854544600124e+03 2.530024266207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 402653184 MDV= 166264583 LenX= 166264583 LenY= 166220878 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.76340114e-01 -3.11162426e-01 -1.63311176e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013689506 -0.036561774 -0.001002274 -0.012269093 0.034975763 0.000927124 -0.036925833 0.008849256 -0.003572800 0.017308658 0.000642943 0.012297803 -0.013685287 -0.052911176 -0.015082725 -0.027085878 -0.000519963 -0.047987005 0.030069780 -0.009365964 0.023849949 -0.005377214 0.045528155 0.064698786 -0.006692415 0.013312423 0.000121509 -0.009118229 0.013606590 0.000178326 -0.011361355 0.007237989 -0.001283352 0.010704495 -0.015680245 0.000061353 -0.001048510 -0.004123245 -0.000280391 0.014066237 -0.008253855 0.001162164 0.017724020 0.024061332 -0.007044193 0.009597309 -0.022708159 -0.020163894 0.004128836 0.003039431 0.001530633 -0.002134097 -0.002399238 -0.000382600 -0.003192393 0.000010099 -0.004685826 0.009538418 -0.001268453 0.000681576 0.002379978 0.007010025 0.005035250 -0.000262021 0.002337932 -0.009773267 -0.004561605 -0.006627889 -0.003054148 0.004506694 -0.000191976 0.003768001 0.064698786 0.017730906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2330.85622268950 -2330.85623925920 -0.000016569694 -2330.85623560573 0.000003653470 -2330.85623964685 -0.000004041129 -2330.85623974052 -0.000000093668 -2330.85623975859 -0.000000018067 -2330.85623975933 -0.000000000740 -2330.85623975935 -0.000000000019 -2330.85623975938 -0.000000000028 -2330.85623976 9 2.323139828823e+03 -8.747941940602e+03 2.478302621393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 402653184 MDV= 166264583 LenX= 166264583 LenY= 166220878 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 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-0.00125 0.00129 0.01242 -0.00426 0.02024 -0.00866 -0.07875 -0.02518 0.00895 -0.09278 -0.01082 -0.01332 0.00176 0.01675 0.02786 -0.04431 -0.12350 0.00390 0.00544 -0.00957 0.00352 -0.01196 0.05058 -0.01305 0.03983 -0.01913 -0.00225 -0.00260 0.00051 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97478 1.01001 1.09299 0.92315 1.80018 1.78831 1.79878 0.22730 0.22851 0.22783 0.89288 0.73909 0.87069 0.89313 0.68283 0.88577 0.74385 1.22400 0.97489 1.00984 1.09446 0.92251 1.80057 1.78804 1.79861 0.22718 0.22851 0.22781 0.89909 0.73580 0.86897 0.88779 0.67729 0.88181 0.74384 1.22400 0.97485 1.00993 1.09409 0.92180 1.78184 1.80295 1.80245 0.22890 0.22716 0.22748 0.65798 0.92755 0.91811 0.55538 0.94353 0.95107 0.74229 1.22726 0.95461 1.02640 1.05313 0.22024 1.82790 1.83026 1.82961 0.16601 0.16474 0.16535 0.53314 0.56905 0.55688 0.33152 0.17638 0.22469 1.13235 0.85938 0.93484 0.94882 0.97691 1.15411 1.29684 0.26610 0.45203 0.51767 1.13246 0.85934 0.94216 0.94886 1.28177 1.07950 1.02981 0.51383 0.33760 0.37708 1.13245 0.85934 0.94314 0.95208 1.14227 1.04645 1.20757 0.43653 0.30541 0.46570 1.13275 0.85899 0.96990 1.01483 1.18034 1.03045 1.09532 0.48604 0.39227 0.42621 1.17441 0.81403 0.77194 0.25694 0.75620 0.91296 0.87087 -0.03004 -0.06992 0.00221 1.17443 0.81395 0.74016 0.71238 0.91483 0.79901 0.84303 0.11986 0.04762 0.16606 1.17432 0.81407 0.75062 0.53447 0.90355 0.88895 0.84594 0.01246 0.14999 0.20820 1.17444 0.81396 0.74088 0.67486 0.91138 0.79895 0.84069 -0.01952 0.00951 0.12629 1.17435 0.81407 0.75344 0.50693 0.90267 0.88222 0.83977 0.02627 0.09487 0.19071 1.17443 0.81399 0.74052 0.67240 0.77392 0.90588 0.87476 -0.03547 0.04471 0.13457 1.17439 0.81440 0.75207 0.67913 0.95235 0.71578 0.95153 0.17957 0.07294 0.19042 1.17439 0.81433 0.75307 0.68447 0.98580 0.73848 0.89449 0.19906 0.08518 0.15003 0.49986 0.18070 0.50550 0.20875 0.51062 0.24055 0.51222 0.24940 0.50869 0.23606 0.51076 0.24706 0.50915 0.22700 0.51057 0.24427 Mulliken charges: 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 Cl Cl Cl P O O O O C C C C C C C C H H H H H H H H -0.004076 0.008983 0.007101 1.400548 -0.539054 -0.502422 -0.490943 -0.587111 0.540409 -0.331343 -0.282585 -0.071430 -0.185309 -0.099718 -0.482582 -0.479296 0.319442 0.285749 0.248822 0.238381 0.255245 0.242176 0.263853 0.245160 0.00000 8.73766197e-01 -4.37088619e-01 -1.35863655e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2209 -1.1110 -3.4533 4.2535 -116.5180 -116.5851 -123.8761 0.0048 -9.3136 -6.0923 2.4751 2.4080 -4.8830 0.0048 -9.3136 -6.0923 125.6769 -33.4791 0.2651 49.8259 -44.3199 -43.5825 15.9201 -7.8540 -15.0361 -22.0935 -5370.3544 -1801.4038 -776.5781 186.3621 -48.8747 209.9128 -270.8002 22.1242 -271.5023 -1105.8914 -1062.1717 -423.5923 -121.0198 -29.1741 91.6638 0 -2330.8562398 7.082E-9 2.581E-5 1.8401474,1.7902655,-3.6304129,0.0035356,-6.9244473,-4.5294874 C01 [X(C8H8Cl3O4P1)] 0.8737662 -0.4370886 -1.3586365 @ -0.000001509 -0.000012191 -0.000008570 0.000014679 -0.000002292 0.000010702 0.000011526 0.000012498 0.000019252 -0.000121612 -0.000026250 0.000025894 0.000058032 0.000077879 -0.000002231 -0.000020867 -0.000005312 -0.000056661 0.000052920 -0.000012436 0.000060676 0.000023476 -0.000024248 -0.000021226 0.000020020 -0.000001556 0.000002982 -0.000025594 0.000023333 0.000008926 0.000008080 -0.000015256 0.000000505 -0.000000890 0.000024064 0.000014949 0.000007868 0.000004588 0.000010056 -0.000019175 0.000010987 0.000009568 0.000003577 -0.000002531 0.000006836 -0.000001917 -0.000036736 -0.000054838 0.000009095 0.000004464 0.000008743 -0.000007236 0.000009772 0.000008087 -0.000002373 0.000000499 -0.000003484 0.000004533 -0.000005855 -0.000011876 0.000007261 -0.000002811 0.000001404 -0.000008201 -0.000004918 -0.000009588 -0.000006389 -0.000006413 -0.000008572 -0.000005307 -0.000009277 -0.000011534 297.4159609999999 AuxInfo=1/0/N:15,16,13,11,14,12,10,9,3,2,1,8,6,7,5,4/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,16.4/rA:24ClClClP4OOOO1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s2s11;s10;s3s12s13;s6;s7;s11;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000077602 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H8Cl3O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.4159609999999 0 1 AuxInfo=1/0/N:15,16,13,11,14,12,10,9,3,2,1,8,6,7,5,4/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,16.4/rA:24ClClClP4OOOO1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s2s11;s10;s3s12s13;s6;s7;s11;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21233.inp" -scrdir="/scratch/" chk=000077602-Freq.chk nprocshared=4 mem=3GB #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 000077602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000162 0.000057 0.117601 0.032131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393318e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1615.6432328345 208 464 208 77 77 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.4159609999999 AuxInfo=1/0/N:15,16,13,11,14,12,10,9,3,2,1,8,6,7,5,4/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,16.4/rA:24ClClClP4OOOO1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s2s11;s10;s3s12s13;s6;s7;s11;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423554 0.000000 5.534357 3.293914 0.000000 4.514160 5.774632 7.206826 0.000000 2.994578 5.233217 6.030899 1.750188 0.000000 4.477509 6.199120 7.251836 1.726927 2.644855 0.000000 4.955648 7.322312 8.586160 1.700203 2.605356 2.768486 0.000000 5.793619 5.274542 7.392123 1.581799 2.863351 2.809219 2.767398 0.000000 2.796790 4.090742 4.629328 2.780416 1.404176 3.288475 3.971751 3.484689 0.000000 1.806828 4.616741 4.085474 3.966330 2.415487 4.113924 4.944459 4.864413 1.414713 0.000000 4.112076 2.767747 4.124731 3.271241 2.468057 3.871282 4.722529 3.317706 1.413693 2.445421 0.000000 4.617497 1.806305 2.815712 4.642678 3.740451 5.008472 6.111692 4.617483 2.439480 2.810680 1.408205 0.000000 2.780857 4.119902 2.770904 5.161716 3.711648 5.208188 6.287767 5.833265 2.450336 1.405848 2.830778 2.444152 0.000000 4.095924 2.810462 1.806741 5.435066 4.225187 5.583971 6.781688 5.729618 2.822902 2.433807 2.447555 1.411681 1.410350 0.000000 5.856363 6.572702 7.941497 2.766191 4.001910 1.488475 3.785862 3.184005 4.467038 5.340263 4.698285 5.705023 6.254790 6.410485 0.000000 4.415285 8.167687 8.910053 2.768283 3.007835 3.261177 1.491750 4.138068 4.357476 4.948354 5.431368 6.731844 6.351795 7.125845 4.456020 0.000000 4.974542 2.892356 4.993019 2.975804 2.721519 3.830280 4.464436 2.534039 2.177891 3.438298 1.094823 2.177490 3.925486 3.440858 4.461355 5.440313 0.000000 2.912730 4.985002 2.890675 6.090446 4.586371 6.009469 7.105327 6.870703 3.440942 2.172706 3.923486 3.434993 1.092709 2.174691 7.071792 6.987930 5.018176 0.000000 5.916637 6.855872 7.888605 3.638262 4.575980 2.057070 4.648107 4.184804 4.849574 5.485736 5.129768 5.953490 6.275270 6.481270 1.099552 5.074449 5.071140 6.980838 0.000000 6.573305 7.530333 9.009684 3.148008 4.615673 2.138622 3.726227 3.507660 5.308446 6.223719 5.598131 6.694206 7.234557 7.438865 1.103625 4.399452 5.257970 8.047013 1.809575 0.000000 6.300096 5.885341 7.628732 2.915501 4.179860 2.145134 4.203061 2.782445 4.455582 5.475956 4.347109 5.282947 6.254902 6.167159 1.103384 5.126689 3.936260 7.157911 1.812348 1.809453 0.000000 4.409527 8.394953 8.986054 3.018784 3.373192 2.878972 2.141695 4.482219 4.586280 5.050689 5.691708 6.927788 6.417003 7.240902 3.979192 1.103519 5.773100 6.990840 4.418892 3.896349 4.827935 0.000000 3.569476 7.840749 8.293846 3.045376 2.617681 3.647193 2.136384 4.459637 3.868363 4.259985 5.077266 6.293938 5.657818 6.539706 5.022271 1.101756 5.257041 6.221949 5.565321 5.168327 5.627829 1.812488 0.000000 5.340801 9.117347 9.937439 3.638714 3.992409 4.223196 2.053600 4.819679 5.368817 5.966704 6.401354 7.726605 7.372328 8.150233 5.272234 1.099240 6.330861 7.988329 5.932932 5.029270 5.942191 1.813287 1.815342 0.000000 C8H8Cl3O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.4159609999999 AuxInfo=1/0/N:15,16,13,11,14,12,10,9,3,2,1,8,6,7,5,4/E:(1,2)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,16.4/rA:24ClClClP4OOOO1C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s1s9;s9;s2s11;s10;s3s12s13;s6;s7;s11;s13;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.5079607 0.2017996 0.1612573 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= 8256 NPrTT= 39696 LenC2= 6908 LenP2D= 21051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 199 199 199 199 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -2330.40781155391 -2330.10029465917 0.307516894746 -2330.45077388584 -0.350479226673 -2329.91753521974 0.533238666097 -2330.84414505908 -0.926609839337 -2330.85322803519 -0.009082976111 -2330.85588189389 -0.002653858698 -2330.85601853399 -0.000136640097 -2330.85606726063 -0.000048726646 -2330.85606989221 -0.000002631576 -2330.85623276139 -0.000162869188 -2330.85623188310 0.000000878292 -2330.85623283451 -0.000000951406 -2330.85623318550 -0.000000350990 -2330.85623327031 -0.000000084809 -2330.85623327406 -0.000000003753 -2330.85623327430 -0.000000000235 -2330.85623327428 0.000000000012 -2330.85623327429 -0.000000000002 -2330.85623327 19 2.323139799368e+03 -8.747941403205e+03 2.478302137728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 402653184 MDV= 166264247 LenX= 166264247 LenY= 166220542 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809741. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.34D-14 1.33D-09 XBig12= 3.50D+02 7.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.34D-14 1.33D-09 XBig12= 8.69D+01 2.10D+00. 72 vectors produced by pass 2 Test12= 1.34D-14 1.33D-09 XBig12= 6.77D-01 1.23D-01. 72 vectors produced by pass 3 Test12= 1.34D-14 1.33D-09 XBig12= 1.31D-03 4.81D-03. 64 vectors produced by pass 4 Test12= 1.34D-14 1.33D-09 XBig12= 3.91D-07 6.21D-05. 14 vectors produced by pass 5 Test12= 1.34D-14 1.33D-09 XBig12= 4.65D-11 6.05D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.33D-09 XBig12= 8.55D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 369 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.119 18.480 163.984 -8.341 7.573 90.649 342.904 47.694 333.920 -27.442 35.887 150.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1317.200S 2017-06-18T00:20:43.000+02:00 -100.72638 -100.72498 -100.72366 -76.54646 -18.83393 -18.82087 -18.82073 -18.77814 -10.01332 -9.99858 -9.99760 -9.99576 -9.97083 -9.96712 -9.95430 -9.94874 -9.20515 -9.20386 -9.20254 -7.03137 -7.03012 -7.02881 -7.01706 -7.01649 -7.01573 -7.01516 -7.01446 -7.01378 -6.51519 -4.73186 -4.73129 -4.73090 -1.02064 -0.97553 -0.95761 -0.91121 -0.85559 -0.81838 -0.79604 -0.76845 -0.70993 -0.68904 -0.67024 -0.65423 -0.60913 -0.58098 -0.54589 -0.50663 -0.48912 -0.48219 -0.46450 -0.43543 -0.43360 -0.42415 -0.42151 -0.41676 -0.41283 -0.40777 -0.39790 -0.38343 -0.37335 -0.36753 -0.34535 -0.33429 -0.32570 -0.31708 -0.30995 -0.29713 -0.28816 -0.28782 -0.28188 -0.27809 -0.27658 -0.27010 -0.26691 -0.24816 -0.22853 -0.09406 -0.07640 -0.06672 -0.06392 -0.03248 -0.01660 -0.00244 0.00535 0.03178 0.06021 0.06287 0.08280 0.09710 0.11510 0.12710 0.12974 0.14719 0.15387 0.15785 0.16168 0.16878 0.17961 0.18457 0.20898 0.22128 0.22614 0.23156 0.23881 0.25397 0.27197 0.28296 0.30739 0.31025 0.31825 0.32393 0.33186 0.34105 0.34553 0.35908 0.36253 0.37102 0.37559 0.39196 0.39502 0.40786 0.41443 0.45823 0.48326 0.48894 0.49423 0.50422 0.51727 0.56239 0.57029 0.59074 0.60177 0.61444 0.62351 0.63483 0.64694 0.65990 0.67098 0.67820 0.69547 0.70252 0.71201 0.71868 0.73571 0.75859 0.77445 0.79491 0.80063 0.83911 0.85119 0.86538 0.87942 0.88612 0.90523 0.91662 0.94045 0.95100 0.99733 1.00574 1.01458 1.03017 1.04559 1.06179 1.08560 1.10471 1.12252 1.12545 1.15850 1.18536 1.27624 1.35743 1.46732 1.55464 1.59137 1.75440 4.60410 4.63388 4.71621 5.83804 5.83952 5.85792 5.87501 5.87706 5.88969 5.89481 5.90352 5.94236 6.18476 8.69645 8.82828 8.89235 22.20056 22.46585 22.46670 22.48743 22.54759 22.61044 22.64046 22.74309 41.41008 41.45559 41.46837 41.54123 166.53747 217.58626 217.73550 217.80669 1-A. Mulliken charges: 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 Cl Cl Cl P O O O O C C C C C C C C H H H H H H H H -0.004122 0.008961 0.007113 1.400567 -0.539118 -0.502434 -0.490903 -0.587075 0.540629 -0.331165 -0.282740 -0.071422 -0.185428 -0.099722 -0.482635 -0.479445 0.319396 0.285761 0.248821 0.238397 0.255264 0.242232 0.263871 0.245197 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl P O O O O C C C C C C C C -0.004122 0.008961 0.007113 1.400567 -0.539118 -0.502434 -0.490903 -0.587075 0.540629 -0.331165 0.036656 -0.071422 0.100333 -0.099722 0.259847 0.271854 0.00000 9.77408822e-01 7.82846459e-01 1.11006149e+00 2.07119406e+02 1.84798847e+01 1.63984171e+02 -8.34129335e+00 7.57258313e+00 9.06492360e+01 -6.4463 -2.3500 -0.0007 0.0015 0.0023 5.5073 14.8984 26.5460 46.8820 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6339 26.4431 46.8504 59.1345 74.4199 77.3224 87.7805 108.8467 130.8066 144.1595 160.0256 178.3671 185.1314 199.8366 220.1572 242.0890 292.6967 310.9306 329.3188 350.5197 368.2455 401.7951 429.8597 447.8325 499.5396 511.9147 587.5957 610.0346 638.6688 659.9863 690.4124 704.9357 757.3526 852.2596 883.1668 894.0097 953.2386 956.8213 1036.0156 1064.3245 1113.0032 1114.6248 1115.5270 1129.4240 1132.5251 1223.1902 1241.0774 1325.2056 1363.1096 1425.0879 1427.0859 1446.0012 1456.1022 1458.5091 1471.2498 1473.4012 1558.8101 1580.4684 2996.7139 3003.7916 3103.4193 3116.0222 3139.1679 3146.6125 3158.2811 3182.2949 6.0993 6.3894 4.5640 5.8310 5.0996 1.5220 1.5531 1.2685 8.8164 5.4558 10.7187 6.3395 17.5054 9.0084 6.8642 8.9616 7.8473 20.9254 11.1750 11.0112 8.7238 7.9710 9.2752 3.4191 11.7144 7.0885 9.5404 10.6991 9.3286 7.9986 3.7947 10.8641 12.0024 1.4520 1.4375 8.1543 11.4553 11.8004 6.9751 13.9949 1.2355 1.2358 1.8341 1.2838 1.2946 5.6127 1.2296 9.0351 11.0136 1.1225 1.1219 2.8611 1.0553 1.0594 1.0532 1.0564 9.1676 8.3608 1.0290 1.0285 1.1060 1.1056 1.1045 1.1058 1.0936 1.0930 0.0008 0.0026 0.0059 0.0120 0.0166 0.0054 0.0071 0.0089 0.0889 0.0668 0.1617 0.1188 0.3535 0.2120 0.1960 0.3094 0.3961 1.1919 0.7141 0.7971 0.6970 0.7582 1.0098 0.4040 1.7223 1.0945 1.9408 2.3459 2.2419 2.0527 1.0657 3.1808 4.0562 0.6214 0.6606 3.8399 6.1328 6.3652 4.4110 9.3405 0.9018 0.9046 1.3447 0.9649 0.9783 4.9478 1.1159 9.3487 12.0570 1.3432 1.3462 3.5247 1.3182 1.3278 1.3432 1.3512 13.1248 12.3047 5.4447 5.4675 6.2763 6.3250 6.4129 6.4510 6.4271 6.5218 1.3482 2.4540 0.5989 3.9337 4.0611 1.2805 1.0727 0.5714 1.3448 2.7529 2.5572 4.7921 1.8663 0.4806 2.5483 8.3422 9.7048 4.9864 39.8131 2.7697 20.1644 12.9686 6.0348 12.1115 30.9712 11.3164 35.5502 22.3007 43.8957 74.7220 5.3170 132.2877 238.6369 4.2872 37.5325 116.9977 115.3124 255.0026 125.2634 115.3395 0.1998 0.9687 64.0560 0.6908 1.1353 100.0006 2.9336 82.8255 9.6917 4.1489 7.2944 276.3394 16.1159 26.2463 25.7781 7.4410 1.9417 15.5900 43.0600 31.0791 22.4675 18.5959 8.4378 10.4793 6.8088 1.1040 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.02 0.05 -0.14 0.04 -0.02 0.14 0.02 0.00 0.02 0.01 0.00 -0.04 0.01 0.02 0.00 -0.11 -0.15 -0.01 0.04 0.09 0.11 0.06 0.04 -0.19 0.01 0.02 -0.01 0.00 0.03 -0.06 0.02 0.00 0.05 0.03 0.00 0.06 0.00 0.03 -0.06 0.01 0.01 0.01 -0.18 -0.23 -0.10 -0.01 0.07 0.25 0.03 0.00 0.08 -0.01 0.03 -0.10 -0.26 -0.32 -0.09 -0.17 -0.22 -0.03 -0.14 -0.21 -0.23 -0.06 -0.03 0.27 -0.01 0.09 0.29 0.01 0.14 0.31 0.07 -0.06 -0.01 -0.02 0.01 -0.08 0.07 -0.03 0.18 0.00 0.01 -0.02 0.00 -0.05 -0.19 -0.16 0.12 -0.03 0.04 0.02 0.07 0.08 -0.02 0.04 0.01 -0.02 -0.12 0.04 -0.04 -0.03 -0.01 -0.01 -0.14 0.01 -0.01 -0.05 0.06 -0.04 0.06 0.04 -0.02 0.05 -0.32 0.16 0.08 -0.01 0.03 0.04 -0.03 0.00 -0.21 0.09 -0.05 0.14 -0.46 0.22 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