Gaussian 09 GINC-KIMIK2119 CBGUSER 000115881 EM64L-G09RevD.01 29-Aug-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 250.44279999999992 0 1 AuxInfo=1/0/N:13,12,14,8,9,11,10,7,2,3,1,6,5,4/E:(4,5)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.1/rA:21ClClClOOO1CCCC3C3C3C3C3HHHHHHH/rB:;;;;;s1s4;s2s7;s3s7;s4s6;s5s10;s11;s12;s5s13;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18831.inp" -scrdir="/scratch/" chk=000115881.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 7 8 9 7 10 11 14 10 8 9 15 16 17 18 11 12 13 19 14 20 21 1.812 1.7864 1.7864 1.4506 1.3649 1.3401 1.359 1.2251 1.54 1.5398 1.0928 1.0956 1.0953 1.0933 1.464 1.3487 1.4152 1.0807 1.3754 1.0805 1.0803 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 7 11 1 1 1 4 4 8 2 2 2 7 7 15 3 3 3 7 7 17 4 4 6 5 5 10 11 11 13 12 12 14 5 5 13 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 14 4 8 9 8 9 9 7 15 16 15 16 16 7 17 18 17 18 18 6 11 11 10 12 12 13 19 19 14 20 20 13 21 21 122.5898 105.0659 106.1854 108.3627 108.3654 111.6663 111.6894 110.3762 112.9257 106.1626 107.1733 111.9319 111.0573 107.2462 112.9285 107.3494 105.985 111.2742 111.44 107.5414 124.9125 110.4141 124.6734 116.3384 113.4133 130.2483 104.8289 128.0649 127.1063 106.1188 127.6062 126.2751 110.5732 115.6277 133.7991 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 D42 D43 10 10 10 7 7 14 14 11 11 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 4 4 6 6 5 5 10 10 11 11 19 19 12 12 20 20 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 10 10 11 11 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 1 8 9 6 11 10 12 13 21 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 5 12 5 12 13 19 13 19 14 20 14 20 5 21 5 21 177.9224 59.9998 -64.1394 -0.0033 179.9476 179.9829 0.0021 0.0043 -179.9917 -62.2386 178.0181 58.1833 54.3701 -65.3731 174.7921 179.2438 59.5006 -60.3342 62.3409 -58.4669 -178.4924 -54.2827 -175.0904 64.8841 -179.1432 60.049 -59.9764 -179.9282 0.0488 0.0229 179.9998 -0.0072 179.9925 -179.9848 0.0149 0.0093 -179.9999 -179.9904 0.0004 -0.0086 179.9864 -179.9996 -0.0045 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 109 126 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 21 21 21 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= 6105 NPrTT= 29715 LenC2= 5355 LenP2D= 17023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.50D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00248 0.01231 0.01447 0.02010 0.02119 0.02255 0.02325 0.02375 0.02563 0.03070 0.04878 0.05005 0.05444 0.05620 0.05749 0.06423 0.06654 0.10271 0.14032 0.14719 0.16000 0.16007 0.16023 0.16081 0.16171 0.18297 0.19618 0.22137 0.22264 0.22432 0.22509 0.22746 0.25019 0.25090 0.25224 0.27220 0.28377 0.29064 0.30321 0.30919 0.33479 0.34209 0.34301 0.34587 0.35038 0.35944 0.35969 0.36068 0.37716 0.42235 0.45181 0.46326 0.51062 0.53569 0.55472 0.87462 RFO step: Lambda=-9.89706620D-07. 1 2 3 0.00248463 0.00000314 0.00000000 0.00000179 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 D42 D43 3.55864 3.52528 3.52549 2.76518 2.69373 2.66892 2.63686 2.36538 2.90990 2.90962 2.07893 2.07775 2.07764 2.07913 2.75335 2.63367 2.71820 2.05481 2.62800 2.05528 2.05341 2.07410 1.85208 1.80346 1.90086 1.90196 1.97397 1.97201 1.90707 1.96569 1.84837 1.85769 1.91930 1.92307 1.94835 1.96580 1.85762 1.84844 1.92386 1.91810 1.94865 2.16497 1.88864 2.22957 2.04519 1.91482 2.32318 1.86647 2.18324 2.23347 1.86221 2.21770 2.20328 1.92920 2.01575 2.33824 -3.14033 1.09048 -1.08759 -0.00095 3.14019 3.14137 -0.00015 0.00015 -3.14126 -1.13413 3.09204 0.93713 0.86033 -1.19668 2.93159 3.07321 1.01620 -1.13871 1.13013 -0.94166 -3.09666 -0.86390 -2.93569 1.19249 -3.07790 1.13350 -1.02151 -3.13864 0.00285 0.00247 -3.13922 0.00010 -3.14141 -3.14140 0.00027 -0.00001 3.14155 3.14150 -0.00011 -0.00008 3.14128 3.14153 -0.00029 0.00005 -0.00001 0.00000 0.00007 0.00024 0.00003 0.00013 0.00023 0.00007 0.00013 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00029 0.00009 0.00000 0.00004 0.00002 0.00002 0.00040 0.00007 -0.00007 0.00003 -0.00002 0.00000 0.00015 -0.00008 0.00001 0.00006 0.00002 -0.00009 -0.00003 0.00004 0.00000 0.00001 0.00006 -0.00004 -0.00008 0.00005 0.00008 -0.00008 0.00000 0.00006 -0.00007 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00006 -0.00009 -0.00006 0.00007 0.00005 0.00007 0.00000 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00003 -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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00013 0.00012 0.00018 -0.00003 0.00008 0.00005 0.00006 -0.00004 -0.00001 -0.00004 -0.00004 -0.00003 -0.00005 -0.00007 -0.00002 -0.00009 -0.00001 -0.00004 0.00000 -0.00001 -0.00005 -0.00008 -0.00006 -0.00004 -0.00003 -0.00004 0.00009 0.00006 0.00001 -0.00003 -0.00008 0.00004 -0.00003 0.00009 0.00001 -0.00009 -0.00004 -0.00003 0.00003 0.00012 -0.00002 0.00007 -0.00006 -0.00001 0.00001 0.00000 0.00003 -0.00007 0.00005 0.00001 -0.00002 0.00001 0.00004 -0.00010 0.00006 -0.00078 -0.00068 -0.00081 -0.00034 -0.00024 0.00000 0.00002 -0.00001 -0.00001 0.00007 0.00008 -0.00004 -0.00004 -0.00004 -0.00016 0.00010 0.00010 -0.00002 -0.00009 0.00004 -0.00011 -0.00005 0.00007 -0.00007 -0.00012 0.00001 -0.00014 0.00008 0.00005 0.00017 0.00015 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00031 -0.00050 -0.00043 -0.00056 0.00061 -0.00018 -0.00003 -0.00005 0.00031 0.00042 0.00023 0.00014 0.00016 0.00018 0.00017 0.00051 0.00049 0.00003 0.00019 0.00005 0.00009 0.00145 0.00055 -0.00040 -0.00025 -0.00042 0.00047 0.00084 -0.00031 0.00006 0.00052 0.00038 -0.00058 -0.00008 -0.00026 -0.00001 0.00032 0.00050 -0.00010 -0.00044 -0.00023 0.00028 -0.00056 0.00028 0.00020 -0.00027 0.00007 -0.00009 0.00030 -0.00021 0.00010 -0.00001 -0.00009 -0.00029 0.00064 -0.00035 -0.00056 -0.00025 -0.00089 -0.00086 -0.00104 0.00001 0.00006 -0.00012 -0.00006 -0.00057 -0.00088 -0.00011 -0.00096 -0.00126 -0.00049 0.00026 -0.00005 0.00072 0.00073 0.00040 0.00106 0.00101 0.00067 0.00133 0.00000 -0.00034 0.00032 -0.00040 -0.00046 -0.00058 -0.00065 0.00002 -0.00005 0.00008 0.00001 -0.00010 -0.00002 -0.00002 0.00005 0.00014 0.00006 0.00006 -0.00002 0.00029 -0.00036 -0.00031 -0.00039 0.00058 -0.00010 0.00002 0.00001 0.00027 0.00041 0.00020 0.00010 0.00013 0.00013 0.00009 0.00049 0.00040 0.00002 0.00014 0.00005 0.00007 0.00140 0.00047 -0.00046 -0.00029 -0.00045 0.00043 0.00093 -0.00024 0.00007 0.00049 0.00030 -0.00054 -0.00011 -0.00016 0.00000 0.00023 0.00046 -0.00013 -0.00041 -0.00011 0.00026 -0.00049 0.00022 0.00019 -0.00026 0.00007 -0.00007 0.00023 -0.00016 0.00010 -0.00003 -0.00008 -0.00025 0.00054 -0.00029 -0.00135 -0.00093 -0.00171 -0.00120 -0.00128 0.00001 0.00008 -0.00014 -0.00007 -0.00050 -0.00080 -0.00015 -0.00100 -0.00130 -0.00066 0.00036 0.00005 0.00070 0.00064 0.00043 0.00094 0.00096 0.00075 0.00126 -0.00012 -0.00033 0.00018 -0.00032 -0.00041 -0.00041 -0.00050 0.00001 -0.00005 0.00009 0.00003 -0.00009 -0.00001 -0.00003 0.00005 0.00015 0.00006 0.00007 -0.00002 3.55893 3.52492 3.52518 2.76479 2.69431 2.66882 2.63689 2.36539 2.91017 2.91003 2.07912 2.07785 2.07776 2.07926 2.75344 2.63416 2.71860 2.05483 2.62815 2.05533 2.05349 2.07550 1.85254 1.80300 1.90057 1.90151 1.97439 1.97294 1.90683 1.96575 1.84886 1.85798 1.91876 1.92296 1.94819 1.96580 1.85786 1.84891 1.92373 1.91769 1.94854 2.16523 1.88815 2.22980 2.04538 1.91456 2.32324 1.86641 2.18347 2.23331 1.86231 2.21767 2.20320 1.92895 2.01628 2.33795 3.14151 1.08955 -1.08930 -0.00215 3.13890 3.14138 -0.00008 0.00001 -3.14133 -1.13463 3.09124 0.93698 0.85933 -1.19799 2.93094 3.07357 1.01626 -1.13800 1.13077 -0.94122 -3.09572 -0.86295 -2.93494 1.19375 -3.07802 1.13317 -1.02132 -3.13897 0.00245 0.00206 -3.13972 0.00011 -3.14147 -3.14131 0.00030 -0.00011 3.14154 3.14147 -0.00006 0.00006 3.14134 -3.14159 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000075 0.007285 0.002484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.070905e-06 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 1 2 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 7 8 9 7 10 11 14 10 8 9 15 16 17 18 11 12 13 19 14 20 21 1.8831 1.8655 1.8656 1.4633 1.4255 1.4123 1.3954 1.2517 1.5399 1.5397 1.1001 1.0995 1.0994 1.1002 1.457 1.3937 1.4384 1.0874 1.3907 1.0876 1.0866 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = 0.0001|-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 7 11 1 1 1 4 4 8 2 2 2 7 7 15 3 3 3 7 7 17 4 4 6 5 5 10 11 11 13 12 12 14 5 5 13 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 14 4 8 9 8 9 9 7 15 16 15 16 16 7 17 18 17 18 18 6 11 11 10 12 12 13 19 19 14 20 20 13 21 21 118.8375 106.1162 103.3308 108.9112 108.9744 113.0999 112.988 109.2673 112.6255 105.9036 106.4377 109.9678 110.1839 111.6324 112.6322 106.4339 105.9081 110.229 109.8991 111.6497 124.0437 108.2111 127.7452 117.1807 109.7111 133.1082 106.9411 125.0902 127.9686 106.6968 127.0648 126.2385 110.5349 115.4937 133.9714 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 D42 10 10 10 7 7 14 14 11 11 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 4 4 6 6 5 5 10 10 11 11 19 19 12 12 20 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 10 10 11 11 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 1 8 9 6 11 10 12 13 21 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 5 12 5 12 13 19 13 19 14 20 14 20 5 21 5 180.0726 62.48 -62.3144 -0.0543 179.9195 179.987 -0.0089 0.0084 -179.9811 -64.9809 177.1609 53.6939 49.2932 -68.565 167.968 176.0822 58.224 -65.2431 64.7518 -53.953 -177.4256 -49.4979 -168.2027 68.3246 -176.3505 64.9447 -58.5279 -179.8311 0.1635 0.1414 -179.8639 0.006 -179.9898 -179.9889 0.0153 -0.0007 179.9978 179.9949 -0.0065 -0.0049 179.982 -180.0035 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 0 250.44279999999992 AuxInfo=1/0/N:13,12,14,8,9,11,10,7,2,3,1,6,5,4/E:(4,5)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.1/rA:21ClClClOOO1CCCC3C3C3C3C3HHHHHHH/rB:;;;;;s1s4;s2s7;s3s7;s4s6;s5s10;s11;s12;s5s13;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.302431 0.000000 3.303762 5.549637 0.000000 2.617798 3.101737 3.101221 0.000000 6.143200 5.505297 5.569459 3.546248 0.000000 4.594464 3.920807 4.034451 2.297370 2.762371 0.000000 1.812003 2.775961 2.775858 1.450575 4.835874 2.855661 0.000000 2.722688 1.786393 4.150193 2.474908 5.302961 3.035250 1.539975 0.000000 2.722625 4.150180 1.786353 2.475127 5.334496 3.103538 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-0.22833 0.05823 0.40710 -0.62339 0.01542 -0.19693 0.75729 0.33064 2.88942 0.29359 -2.20236 -0.34885 0.10167 -3.29599 -0.03199 0.47894 0.25934 -0.00001 -0.00069 0.00315 -0.00225 0.00321 -0.01852 -0.03472 -0.03869 -0.00040 -0.05551 -0.01585 -0.00231 -0.01491 -0.01311 0.01099 0.03171 -0.00046 0.00786 0.07094 -0.04978 0.04333 0.02838 0.01412 -0.01072 -0.00439 -0.00052 0.00000 0.00000 0.00000 -0.00015 -0.00001 0.00000 -0.00003 -0.00030 -0.00016 -0.00003 -0.00003 -0.00026 -0.00003 -0.00043 -0.00008 -0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.01741 -0.00404 -0.00240 0.00139 -0.00006 0.00111 0.00869 -0.06130 0.03505 0.06374 -0.00018 -0.02140 0.12374 -0.00217 0.07624 -0.00236 -0.05901 -0.02134 0.18563 -0.00637 0.08525 0.00307 -0.01711 -0.00522 0.12236 0.02850 0.00011 0.10102 0.00082 -0.00162 0.00319 0.00002 0.00011 0.00489 0.00008 -0.00014 0.00009 0.00267 -0.00001 0.00001 0.00591 -0.00111 -0.00006 -0.00028 0.02626 0.02337 0.01868 0.00195 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0.00048 0.00036 0.00042 -0.00003 -0.00007 0.00007 -0.00013 0.00000 0.00022 0.00017 0.00023 0.00018 -0.00940 0.00171 0.00699 -0.00006 0.00010 -0.00059 0.00949 -0.00480 -0.00336 -0.00602 -0.00013 -0.00829 0.01322 -0.00096 0.02797 -0.00084 -0.02484 -0.01291 0.11243 -0.00425 0.04539 -0.00206 -0.01744 -0.00455 0.09456 0.02223 0.00004 0.11316 -0.00081 0.00158 -0.00349 0.00003 0.00001 -0.00152 0.00299 0.00085 0.00035 0.00398 -0.00009 -0.00019 0.01261 0.00593 -0.00054 -0.00022 0.09366 0.08327 -0.00556 0.00397 0.04258 -0.48977 0.08768 0.04154 -0.12448 -0.90560 0.09205 -0.45457 0.06305 -0.29815 -0.08718 -0.10413 1.24827 -0.33275 -0.24013 -0.13916 -0.05548 -0.97634 0.00266 -0.06070 -0.40234 -1.91163 0.40010 0.00632 0.04288 1.43359 0.86499 -0.46388 1.08128 -1.07688 0.76981 0.17889 0.96307 -0.58242 0.15846 -0.15967 0.12307 -2.14281 -1.35924 -0.71826 -0.38250 -0.03255 -0.01829 -1.24467 0.05256 -0.19768 -0.12819 -0.17193 -0.33887 0.29007 -0.01630 -0.11615 -0.10939 0.04802 -0.59253 0.55106 -0.31882 0.11442 -0.02070 0.05430 -0.73866 0.60099 0.16226 0.53583 -1.11231 -0.03281 -0.10716 2.43590 0.45656 1.70971 -0.23896 0.81143 2.57742 0.33427 1.81416 0.29912 -0.47888 -0.64004 0.00000 -0.00213 0.02368 -0.00072 0.00055 -0.02589 -0.03781 -0.01838 -0.00060 -0.04467 -0.03203 -0.00266 -0.10118 0.01321 -0.00572 0.03277 0.00008 -0.00193 0.01613 0.03738 -0.05009 -0.01781 0.02743 -0.00797 -0.00677 -0.00053 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97460 1.01069 1.09063 0.91941 1.79808 1.80378 1.78595 0.22746 0.22693 0.22884 0.86673 0.94041 0.70840 0.84459 0.93976 0.59075 0.74383 1.22404 0.97401 1.01166 1.08668 0.91821 1.80179 1.78781 1.79855 0.22736 0.22853 0.22758 0.91188 0.73388 0.87114 0.91700 0.65042 0.84595 0.74383 1.22404 0.97401 1.01168 1.08672 0.91813 1.80192 1.78644 1.79980 0.22736 0.22863 0.22749 0.91347 0.71660 0.88684 0.91986 0.61937 0.87374 1.13228 0.85935 0.94255 0.88242 0.97870 1.28246 1.20226 0.12379 0.45958 0.34216 1.13230 0.85929 0.96158 0.85908 1.02248 1.21102 1.23302 0.11806 0.42815 0.31798 1.13247 0.85919 0.97205 0.85464 1.30480 1.02450 1.07190 0.42456 0.37312 0.21741 1.17460 0.81389 0.73913 0.60417 0.71578 0.93301 0.80939 0.06125 0.05935 0.07910 1.17429 0.81411 0.72349 0.78269 0.96892 0.76987 0.91987 0.27232 0.05315 0.17152 1.17429 0.81411 0.72409 0.78067 0.97017 0.76344 0.92433 0.27286 0.05045 0.17079 1.17449 0.81390 0.80779 0.17887 0.89054 0.76565 0.84820 0.03681 0.13688 0.09388 1.17421 0.81394 0.76784 0.32999 0.83574 0.90906 0.88057 -0.09092 0.21788 -0.00913 1.17430 0.81411 0.75695 0.50942 0.92449 0.78042 0.95494 0.05657 0.21861 0.14034 1.17432 0.81420 0.75624 0.47264 0.91948 0.80437 0.92908 0.04682 0.25558 0.08876 1.17441 0.81410 0.77838 0.44524 0.83656 0.83976 0.89330 0.09639 0.21983 0.07769 0.50564 0.17640 0.50954 0.19381 0.50934 0.19417 0.50631 0.18017 0.50867 0.19818 0.51242 0.21993 0.51273 0.21586 0.8736 0.1104 -0.0147 0.8807 -79.6264 -109.7950 -103.0170 0.6192 11.4242 0.1678 17.8531 -12.3155 -5.5376 0.6192 11.4242 0.1678 191.8021 -2.6610 -20.0940 60.4221 -1.1813 -30.0462 52.5953 1.4305 -16.9707 0.1570 -2928.4827 -1428.5713 -647.6819 8.6797 145.6187 4.9761 10.7383 114.4770 9.0548 -856.2163 -629.1990 -337.8314 8.9547 29.7718 4.2820 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.44279999999992 AuxInfo=1/0/N:13,12,14,8,9,11,10,7,2,3,1,6,5,4/E:(4,5)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.1/rA:21ClClClOOO1CCCC3C3C3C3C3HHHHHHH/rB:;;;;;s1s4;s2s7;s3s7;s4s6;s5s10;s11;s12;s5s13;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.430546 0.000000 3.428832 5.670925 0.000000 2.637825 3.125953 3.125756 0.000000 6.266814 5.562799 5.554897 3.647574 0.000000 4.653772 3.955327 3.954355 2.365677 2.880754 0.000000 1.883150 2.839265 2.839353 1.463269 4.917581 2.842514 0.000000 2.792319 1.865498 4.209897 2.506060 5.403753 3.043887 1.539852 0.000000 2.793288 4.209497 1.865610 2.504318 5.397015 3.039962 1.539703 2.511279 0.000000 4.021870 3.687756 3.686226 1.425459 2.448986 1.251703 2.487005 3.085561 3.081850 0.000000 4.903696 4.561094 4.557469 2.335156 1.412331 2.433606 3.714441 4.383994 4.379596 1.457008 0.000000 5.038735 5.058691 5.057524 2.874675 2.294507 3.756830 4.335696 5.163407 5.160777 2.615443 1.393677 0.000000 6.475154 6.254672 6.250175 4.258061 2.289631 4.672876 5.720248 6.462400 6.458078 3.720191 2.275883 1.438411 0.000000 7.059029 6.472848 6.464952 4.564142 1.395368 4.237822 5.958493 6.539641 6.533276 3.609601 2.244064 2.269900 1.390678 0.000000 3.781859 2.411446 4.469126 2.839325 5.025174 2.426532 2.176786 1.100121 2.733625 2.885370 4.246412 5.264715 6.436649 6.278168 0.000000 2.908648 2.418633 4.555219 3.436580 6.484864 4.006386 2.179074 1.099496 2.795169 4.130668 5.452739 6.187600 7.519183 7.628509 1.819610 0.000000 2.912951 4.555414 2.418641 3.436006 6.478267 4.001037 2.179474 2.793234 1.099438 4.127077 5.449026 6.186350 7.516092 7.622692 3.138132 2.627644 0.000000 3.782281 4.467518 2.411681 2.834403 5.013240 2.418266 2.175857 2.735055 1.100226 2.877190 4.237158 5.257370 6.427325 6.266612 2.495243 3.144528 1.819835 0.000000 4.396257 4.867017 4.870235 2.731265 3.339292 4.261052 4.096371 5.044731 5.044637 3.019465 2.206130 1.087357 2.275058 3.328301 5.370885 5.979433 5.981190 5.366361 0.000000 7.146301 7.048907 7.045014 5.139512 3.336986 5.747903 6.597991 7.381328 7.377507 4.752334 3.330891 2.266657 1.087608 2.214749 7.432017 8.416673 8.414369 7.423204 2.762926 0.000000 8.118001 7.372091 7.362092 5.583197 2.105471 4.962209 6.940967 7.446162 7.438709 4.519905 3.248090 3.348136 2.283220 1.086619 7.083568 8.538392 8.531162 7.070868 4.391020 2.789679 0.000000 0.5967517 0.3283498 0.2651861 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= 174 174 174 174 174 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 29715 LenC2= 5340 LenP2D= 16894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.60D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 175 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1913.73555472831 -1913.65487817525 0.080676553060 -1913.85674196400 -0.201863788745 -1913.83734353437 0.019398429629 -1913.93433576992 -0.096992235549 -1913.93956420806 -0.005228438141 -1913.94089223361 -0.001328025555 -1913.94103832106 -0.000146087446 -1913.94104382616 -0.000005505102 -1913.94130365944 -0.000259833279 -1913.94130363215 0.000000027288 -1913.94130376283 -0.000000130676 -1913.94130409699 -0.000000334164 -1913.94130414230 -0.000000045305 -1913.94130414591 -0.000000003615 -1913.94130414602 -0.000000000113 -1913.94130414603 -0.000000000006 -1913.94130414604 -0.000000000012 -1913.94130415 18 1.908770344683e+03 -7.042323964792e+03 1.962904288234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890062. IVT= 116136 IEndB= 116136 NGot= 2818572288 MDV= 2691549807 LenX= 2691549807 LenY= 2691517682 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.43710380e-01 4.34301014e-02 -5.77713170e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.007148429 0.000812584 0.023361411 0.009384271 -0.026443278 0.015744271 0.008727477 0.027740880 0.013879374 -0.011882511 0.002926713 0.034195325 0.014988223 -0.002525321 -0.035137540 -0.012856996 -0.002735301 -0.043788163 -0.002116854 -0.001824595 -0.027063009 -0.010126468 0.015142139 -0.016931256 -0.007245292 -0.016895897 -0.015930254 0.026621126 0.000762205 0.010219351 -0.076294654 -0.000889059 -0.010093178 0.005154636 0.002704890 0.037187047 0.019177565 0.001011671 0.013145554 0.038304288 -0.000083549 -0.001590349 0.005617526 0.005152819 -0.003824242 -0.004418251 0.003664947 0.003544153 -0.004276110 -0.003436382 0.003575105 0.004947395 -0.005302543 -0.003822734 -0.004369490 0.000039958 0.000872920 0.003404024 0.000238740 0.003274740 0.004408525 -0.000061620 -0.000818527 0.076294654 0.017796240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1913.96060319790 -1913.96069609685 -0.000092898956 -1913.96069304786 0.000003048990 -1913.96069704117 -0.000003993301 -1913.96085380041 -0.000156759242 -1913.96085332485 0.000000475559 -1913.96085403104 -0.000000706189 -1913.96085418076 -0.000000149724 -1913.96085426185 -0.000000081086 -1913.96085426318 -0.000000001335 -1913.96085426341 -0.000000000227 -1913.96085426340 0.000000000010 -1913.96085426337 0.000000000029 -1913.96085426 13 1.907715580328e+03 -6.997874718944e+03 1.941497054149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890062. IVT= 116136 IEndB= 116136 NGot= 2818572288 MDV= 2691549807 LenX= 2691549807 LenY= 2691517682 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708779 -100.705178 -100.705140 -18.858582 -18.833183 -18.786342 -10.062940 -10.061700 -9.990749 -9.987067 -9.983871 -9.983776 -9.942548 -9.937978 -9.187674 -9.183710 -9.183660 -7.014020 -7.010220 -7.010180 -6.999649 -6.999137 -6.995488 -6.995447 -6.995175 -6.995135 -1.051859 -1.034180 -0.964542 -0.825642 -0.787258 -0.766603 -0.761626 -0.730729 -0.699883 -0.635582 -0.627969 -0.577187 -0.554055 -0.515620 -0.494797 -0.472247 -0.464671 -0.450268 -0.434442 -0.427178 -0.422149 -0.404114 -0.396679 -0.387706 -0.383482 -0.372138 -0.365080 -0.347122 -0.339841 -0.290708 -0.287058 -0.278246 -0.274059 -0.271604 -0.266778 -0.265796 -0.259582 -0.253181 -0.240340 -0.109281 -0.080437 -0.047031 -0.028671 -0.007148 0.026927 0.027520 0.065884 0.083997 0.090953 0.097881 0.105325 0.107120 0.129617 0.135591 0.146249 0.153334 0.168957 0.170680 0.200853 0.218272 0.227010 0.245457 0.245682 0.270416 0.277962 0.283028 0.303809 0.304204 0.310968 0.319558 0.325514 0.328408 0.342267 0.349963 0.350644 0.365408 0.379867 0.395851 0.407189 0.411275 0.431041 0.463178 0.485980 0.489009 0.511606 0.558919 0.574195 0.584066 0.604836 0.620223 0.627346 0.650391 0.656594 0.674323 0.697767 0.710439 0.718318 0.733115 0.759807 0.763367 0.772787 0.797718 0.820275 0.829620 0.867075 0.877388 0.881536 0.882953 0.919982 0.958730 0.970505 1.015739 1.032457 1.044027 1.093455 1.098790 1.111342 1.113666 1.141456 1.181342 1.214056 1.240063 1.349933 1.676534 1.682485 1.768844 5.846752 5.876593 5.887590 5.895197 5.902744 5.906110 5.908006 5.945494 5.952261 8.621291 8.723417 8.730432 22.254539 22.400392 22.409017 22.523687 22.536685 22.557777 22.610920 22.686451 41.471573 41.522530 41.531188 217.489055 217.610883 217.615217 137.016906 137.017103 137.017104 29.115585 29.114742 29.116666 15.962214 15.956756 15.954241 15.956384 15.956455 15.956537 15.954833 15.955383 21.398100 21.398548 21.398524 20.478548 20.478964 20.478974 20.497390 20.498049 20.498086 20.498090 20.498527 20.498526 2.466065 2.484798 2.769737 2.087272 2.530041 2.691751 2.068130 1.963641 2.464564 1.905521 2.211972 1.687187 1.814796 1.485876 1.719923 1.428621 1.298839 1.808585 1.303996 2.108620 1.297147 1.817083 1.612724 1.457990 1.736752 1.991281 2.116429 2.305117 2.316093 2.347114 2.334029 1.680950 2.273390 2.380538 2.373592 2.392065 2.493742 2.529230 1.431357 2.044674 2.634400 2.521368 1.801428 2.697537 1.969587 2.679804 2.000053 1.539045 1.365765 1.455165 1.343227 2.095471 1.603717 1.822132 2.031220 1.268773 1.826219 1.368783 1.573165 1.620475 1.324615 1.290930 2.647401 1.268495 1.380828 1.709307 1.401488 1.711505 1.889195 1.585706 1.585169 2.402930 2.036804 2.167419 1.617494 1.879025 2.157020 1.537372 1.989564 1.881530 2.031207 2.667772 2.376256 1.531852 2.864842 2.186566 3.005050 2.683265 3.146211 3.188401 2.957621 2.962287 2.748425 2.908909 3.061438 2.964271 2.932419 2.986906 3.253280 2.988644 2.861732 2.999032 2.850412 2.925401 2.828753 2.860926 2.976916 2.985356 2.841556 3.091417 3.016882 3.057569 3.183774 3.811987 3.323658 2.834534 2.730522 2.588616 2.632970 2.801719 3.186782 2.961586 2.832163 5.344713 5.204667 5.483154 16.526825 16.542541 16.549699 16.534411 16.521352 16.555494 16.523480 16.565432 16.520567 34.743225 34.806866 34.800880 57.407457 57.404213 57.410200 57.404610 57.398847 57.372772 57.389380 57.386050 105.844705 105.846254 105.840493 561.680459 561.818638 561.819030 1.907715580328D+03 PT946.200S 2017-08-29T01:44:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O O O C C C C C C C C H H H H H H H 0.075153 0.039654 0.040080 -0.205546 -0.142956 -0.234645 0.010338 -0.650239 -0.645190 0.252997 0.170822 -0.330153 -0.261497 -0.175652 0.317962 0.296650 0.296490 0.313514 0.293157 0.267643 0.271416 0.00000 -18.78634 -10.06294 -10.06170 -9.99075 -9.98707 -9.98387 -9.98378 -9.94255 -9.93798 -9.18767 -9.18371 -9.18366 -7.01402 -7.01022 -7.01018 -6.99965 -6.99914 -6.99549 -6.99545 -6.99518 -6.99513 -1.05186 -1.03418 -0.96454 -0.82564 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1.68249 1.76884 5.84675 5.87659 5.88759 5.89520 5.90274 5.90611 5.90801 5.94549 5.95226 8.62129 8.72342 8.73043 22.25454 22.40039 22.40902 22.52369 22.53669 22.55778 22.61092 22.68645 41.47157 41.52253 41.53119 217.48905 217.61088 217.61522 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70878 -100.70518 -100.70514 -18.85858 -18.83318 -18.78634 -10.06294 -10.06170 -9.99075 -9.98707 -9.98387 -9.98378 -9.94255 -9.93798 -9.18767 -9.18371 -9.18366 -7.01402 -7.01022 -7.01018 -6.99965 -6.99914 -6.99549 -6.99545 -6.99518 -6.99513 -1.05186 -1.03418 -0.96454 -0.82564 -0.78726 -0.76660 -0.76163 -0.73073 -0.69988 -0.63558 -0.62797 -0.57719 -0.55405 -0.51562 -0.49480 -0.47225 -0.46467 -0.45027 -0.43444 -0.42718 -0.42215 -0.40411 -0.39668 -0.38771 -0.38348 -0.37214 -0.36508 -0.34712 -0.33984 -0.29071 -0.28706 -0.27825 -0.27406 -0.27160 -0.26678 -0.26580 -0.25958 -0.25318 -0.24034 -0.10928 -0.08044 -0.04703 -0.02867 -0.00715 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-0.01112 0.00075 0.74963 0.40449 -0.25630 -0.04527 1.24822 0.03422 1.26599 2.25862 1.70781 0.19381 -0.00817 1.55309 2.01870 0.44624 1.82118 -0.59823 -0.05411 -0.58281 0.00004 0.00448 0.02378 -0.00006 -0.02752 -0.00054 -0.03670 -0.01463 0.00010 -0.04053 -0.03542 -0.00220 -0.10215 -0.01654 -0.00397 0.02785 -0.00014 0.00168 -0.02937 0.03374 -0.05166 -0.01596 0.02594 -0.00720 -0.00716 -0.00080 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97470 1.01096 1.09097 0.92208 1.79833 1.80352 1.78517 0.22775 0.22718 0.22921 0.86611 0.93436 0.69446 0.87060 0.95664 0.61145 0.74384 1.22402 0.97428 1.01176 1.08830 0.92217 1.80117 1.78724 1.79866 0.22762 0.22890 0.22783 0.90142 0.72226 0.86946 0.92098 0.67485 0.87144 0.74384 1.22402 0.97428 1.01176 1.08828 0.92218 1.80124 1.78564 1.80020 0.22762 0.22903 0.22770 0.90223 0.70180 0.88905 0.92228 0.64199 0.90303 1.13242 0.85921 0.95091 0.90737 0.96072 1.28758 1.16540 0.15000 0.46723 0.34722 1.13242 0.85922 0.96383 0.88938 0.99306 1.20887 1.21036 0.15372 0.44181 0.34086 1.13253 0.85913 0.97553 0.86727 1.28901 1.02937 1.05695 0.42385 0.38059 0.22857 1.17468 0.81388 0.74214 0.60697 0.71214 0.92517 0.78426 0.07504 0.02706 0.10139 1.17439 0.81410 0.72573 0.78754 0.95500 0.74655 0.90878 0.25196 0.05709 0.17056 1.17439 0.81410 0.72570 0.78765 0.95584 0.73662 0.91795 0.25287 0.05809 0.16900 1.17459 0.81391 0.80607 0.22594 0.87482 0.75480 0.83082 0.02307 0.14621 0.07901 1.17435 0.81400 0.76566 0.38770 0.81133 0.89968 0.85205 -0.09550 0.23144 -0.02150 1.17439 0.81413 0.76045 0.53330 0.91341 0.75958 0.94006 0.05274 0.22296 0.13636 1.17437 0.81424 0.75683 0.48350 0.90756 0.79873 0.92281 0.04823 0.25874 0.08199 1.17450 0.81412 0.78112 0.46064 0.82814 0.81766 0.88305 0.08723 0.22120 0.07271 0.50172 0.19249 0.50641 0.20321 0.50646 0.20336 0.50160 0.19222 0.50597 0.20400 0.50851 0.22720 0.50843 0.22050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O O O C C C C C C C C H H H H H H H 0.028653 0.003794 0.003830 -0.228057 -0.193531 -0.242800 0.037288 -0.591715 -0.592208 0.270765 0.180798 -0.307377 -0.246982 -0.140371 0.305787 0.290383 0.290180 0.306179 0.290023 0.264283 0.271078 0.00000 5.74654482e-01 1.22461216e-04 -2.12190247e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4606 0.0003 -0.0539 1.4616 -77.3599 -111.1825 -103.3472 0.7132 12.4847 0.3938 19.9366 -13.8860 -6.0506 0.7132 12.4847 0.3938 201.1392 -3.9898 -17.6640 61.3012 -1.6099 -28.7010 54.1658 0.0348 -15.1361 -0.3283 -2904.4305 -1481.3160 -675.7304 7.7179 149.9553 1.0682 20.3334 112.9201 18.8100 -878.8227 -644.3244 -353.6423 11.2871 25.8673 2.2339 0 -1913.9608543 5.193E-9 9.886E-5 14.822368,-10.3238829,-4.4984851,0.5302667,9.2820968,0.2927463 C01 [X(C8H7Cl3O3)] 0.5746545 0.0001225 -0.021219 @ -0.000010441 0.000003384 0.000051650 -0.000014847 0.000014012 0.000007439 -0.000008214 -0.000004019 0.000011859 -0.000158107 -0.000065791 0.000143370 -0.000058540 0.000004380 0.000009013 -0.000020574 -0.000044642 -0.000232461 0.000182404 0.000050804 -0.000090167 -0.000072788 -0.000181203 0.000031463 -0.000151479 0.000195456 -0.000047786 0.000279184 0.000023549 0.000115505 -0.000225145 -0.000019951 -0.000304231 0.000023105 0.000011028 0.000285290 0.000047864 0.000004425 -0.000013988 0.000132397 -0.000010307 -0.000017650 0.000020003 0.000078832 -0.000041118 -0.000007342 0.000031806 0.000010506 -0.000019622 -0.000017280 0.000025352 0.000016095 -0.000066799 -0.000000797 0.000004731 -0.000000753 0.000010127 0.000010743 -0.000001379 0.000022479 0.000030574 -0.000005553 0.000024145 250.44279999999992 AuxInfo=1/0/N:13,12,14,8,9,11,10,7,2,3,1,6,5,4/E:(4,5)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.1/rA:21ClClClOOO1CCCC3C3C3C3C3HHHHHHH/rB:;;;;;s1s4;s2s7;s3s7;s4s6;s5s10;s11;s12;s5s13;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000115881 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.44279999999992 0 1 AuxInfo=1/0/N:13,12,14,8,9,11,10,7,2,3,1,6,5,4/E:(4,5)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.1/rA:21ClClClOOO1CCCC3C3C3C3C3HHHHHHH/rB:;;;;;s1s4;s2s7;s3s7;s4s6;s5s10;s11;s12;s5s13;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21235.inp" -scrdir="/scratch/" chk=000115881-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 000115881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000344 0.000109 0.015466 0.004591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.099569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.7012823713 178 400 178 65 65 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 21 21 21 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 0 250.44279999999992 AuxInfo=1/0/N:13,12,14,8,9,11,10,7,2,3,1,6,5,4/E:(4,5)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.1/rA:21ClClClOOO1CCCC3C3C3C3C3HHHHHHH/rB:;;;;;s1s4;s2s7;s3s7;s4s6;s5s10;s11;s12;s5s13;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.430546 0.000000 3.428831 5.670925 0.000000 2.637824 3.125953 3.125756 0.000000 6.266814 5.562799 5.554897 3.647575 0.000000 4.653771 3.955326 3.954354 2.365677 2.880754 0.000000 1.883150 2.839266 2.839353 1.463269 4.917581 2.842513 0.000000 2.792318 1.865498 4.209896 2.506059 5.403753 3.043886 1.539852 0.000000 2.793287 4.209497 1.865610 2.504317 5.397015 3.039961 1.539702 2.511278 0.000000 4.021870 3.687756 3.686226 1.425460 2.448986 1.251703 2.487005 3.085561 3.081851 0.000000 4.903695 4.561094 4.557468 2.335156 1.412332 2.433607 3.714441 4.383994 4.379596 1.457007 0.000000 5.038734 5.058692 5.057524 2.874676 2.294507 3.756830 4.335696 5.163406 5.160777 2.615443 1.393677 0.000000 6.475154 6.254673 6.250175 4.258062 2.289631 4.672876 5.720248 6.462400 6.458078 3.720190 2.275883 1.438411 0.000000 7.059028 6.472847 6.464952 4.564142 1.395368 4.237822 5.958492 6.539640 6.533276 3.609600 2.244063 2.269899 1.390677 0.000000 3.781859 2.411446 4.469126 2.839325 5.025175 2.426532 2.176787 1.100121 2.733625 2.885370 4.246412 5.264716 6.436649 6.278167 0.000000 2.908648 2.418633 4.555219 3.436579 6.484864 4.006386 2.179075 1.099496 2.795169 4.130668 5.452739 6.187600 7.519183 7.628509 1.819610 0.000000 2.912951 4.555415 2.418641 3.436006 6.478267 4.001037 2.179474 2.793234 1.099438 4.127078 5.449026 6.186351 7.516093 7.622691 3.138132 2.627644 0.000000 3.782280 4.467518 2.411682 2.834403 5.013240 2.418265 2.175857 2.735055 1.100226 2.877190 4.237158 5.257370 6.427325 6.266612 2.495243 3.144528 1.819835 0.000000 4.396256 4.867018 4.870234 2.731265 3.339292 4.261051 4.096370 5.044730 5.044636 3.019465 2.206130 1.087357 2.275059 3.328301 5.370886 5.979433 5.981190 5.366360 0.000000 7.146300 7.048907 7.045014 5.139512 3.336986 5.747903 6.597991 7.381327 7.377506 4.752333 3.330890 2.266656 1.087608 2.214749 7.432016 8.416672 8.414368 7.423204 2.762926 0.000000 8.118000 7.372091 7.362092 5.583197 2.105470 4.962209 6.940967 7.446162 7.438708 4.519904 3.248090 3.348135 2.283219 1.086620 7.083567 8.538391 8.531161 7.070868 4.391020 2.789679 0.000000 C8H7Cl3O3 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 0 250.44279999999992 AuxInfo=1/0/N:13,12,14,8,9,11,10,7,2,3,1,6,5,4/E:(4,5)(9,10)/CRV:1.3,2.3,3.3,6.3,7.3,12.1/rA:21ClClClOOO1CCCC3C3C3C3C3HHHHHHH/rB:;;;;;s1s4;s2s7;s3s7;s4s6;s5s10;s11;s12;s5s13;s8;s8;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5967517 0.3283498 0.2651861 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= 6105 NPrTT= 29715 LenC2= 5340 LenP2D= 16894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.60D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 174 174 175 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1913.76725545443 -1913.64010992403 0.127145530406 -1913.86391921860 -0.223809294578 -1913.84399410644 0.019925112166 -1913.95047925539 -0.106485148954 -1913.95870925117 -0.008229995778 -1913.96039977016 -0.001690518991 -1913.96066167234 -0.000261902181 -1913.96067233180 -0.000010659463 -1913.96090388977 -0.000231557965 -1913.96090378664 0.000000103129 -1913.96090406897 -0.000000282331 -1913.96090427498 -0.000000206005 -1913.96090431479 -0.000000039815 -1913.96090431866 -0.000000003864 -1913.96090431904 -0.000000000385 -1913.96090431904 0.000000000003 -1913.96090431910 -0.000000000059 -1913.96090432 18 1.907715562681e+03 -6.997874782913e+03 1.941497033541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 402653184 MDV= 275630771 LenX= 275630771 LenY= 275598646 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780472. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.11D-14 1.52D-09 XBig12= 2.77D+02 1.35D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.11D-14 1.52D-09 XBig12= 1.13D+02 2.56D+00. 63 vectors produced by pass 2 Test12= 1.11D-14 1.52D-09 XBig12= 9.11D-01 1.57D-01. 63 vectors produced by pass 3 Test12= 1.11D-14 1.52D-09 XBig12= 1.15D-03 4.07D-03. 56 vectors produced by pass 4 Test12= 1.11D-14 1.52D-09 XBig12= 3.78D-07 5.95D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.52D-09 XBig12= 3.68D-11 6.46D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.52D-09 XBig12= 4.81D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 322 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.921 0.017 98.970 6.369 -0.036 114.097 253.885 0.055 152.481 15.318 -0.108 263.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT860.300S 2017-08-29T01:48:54.000+02:00 -100.70877 -100.70519 -100.70514 -18.85858 -18.83318 -18.78633 -10.06294 -10.06170 -9.99075 -9.98707 -9.98387 -9.98378 -9.94255 -9.93798 -9.18767 -9.18372 -9.18366 -7.01401 -7.01023 -7.01018 -6.99964 -6.99913 -6.99550 -6.99544 -6.99519 -6.99513 -1.05186 -1.03418 -0.96454 -0.82564 -0.78726 -0.76660 -0.76163 -0.73073 -0.69988 -0.63558 -0.62797 -0.57719 -0.55406 -0.51562 -0.49480 -0.47225 -0.46467 -0.45027 -0.43444 -0.42718 -0.42215 -0.40412 -0.39668 -0.38771 -0.38348 -0.37214 -0.36508 -0.34712 -0.33984 -0.29071 -0.28706 -0.27825 -0.27406 -0.27161 -0.26678 -0.26580 -0.25959 -0.25318 -0.24035 -0.10928 -0.08044 -0.04703 -0.02867 -0.00715 0.02692 0.02752 0.06588 0.08399 0.09095 0.09788 0.10532 0.10711 0.12961 0.13559 0.14624 0.15332 0.16895 0.17068 0.20085 0.21826 0.22700 0.24544 0.24568 0.27039 0.27794 0.28302 0.30379 0.30419 0.31095 0.31957 0.32552 0.32841 0.34227 0.34997 0.35062 0.36541 0.37988 0.39586 0.40720 0.41129 0.43106 0.46318 0.48597 0.48902 0.51161 0.55892 0.57419 0.58406 0.60483 0.62022 0.62734 0.65040 0.65660 0.67432 0.69774 0.71043 0.71831 0.73309 0.75980 0.76338 0.77277 0.79772 0.82025 0.82962 0.86708 0.87739 0.88154 0.88294 0.91999 0.95873 0.97051 1.01572 1.03245 1.04403 1.09346 1.09879 1.11134 1.11366 1.14146 1.18134 1.21404 1.24007 1.34993 1.67653 1.68246 1.76883 5.84676 5.87658 5.88757 5.89520 5.90274 5.90610 5.90800 5.94551 5.95227 8.62129 8.72343 8.73043 22.25454 22.40039 22.40902 22.52368 22.53669 22.55778 22.61092 22.68645 41.47157 41.52254 41.53119 217.48905 217.61089 217.61521 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 Cl Cl Cl O O O C C C C C C C C H H H H H H H 0.028638 0.003822 0.003828 -0.228043 -0.193545 -0.242797 0.037345 -0.591782 -0.592272 0.270707 0.180912 -0.307435 -0.247020 -0.140391 0.305811 0.290393 0.290198 0.306207 0.290045 0.264299 0.271079 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 Cl Cl Cl O O O C C C C C C C C 0.028638 0.003822 0.003828 -0.228043 -0.193545 -0.242797 0.037345 0.004423 0.004134 0.270707 0.180912 -0.017390 0.017279 0.130688 0.00000 5.74802022e-01 -9.63319175e-04 1.67984721e-02 1.55921334e+02 1.66093488e-02 9.89699374e+01 6.36901348e+00 -3.56125365e-02 1.14097179e+02 -6.0538 -0.0022 0.0007 0.0010 2.1562 7.9859 26.1277 43.7981 65.6410 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 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 26.0800 43.7916 65.6398 77.7331 84.6935 105.9833 130.1397 172.0593 215.2950 219.8166 239.7862 272.7913 299.8697 317.7051 406.5995 488.6255 555.7184 584.8586 585.0576 591.5096 669.3795 710.0195 735.9702 761.5631 763.8632 794.2413 848.4735 870.4568 886.8494 894.1094 911.1458 986.1862 999.5447 1041.2223 1057.8353 1061.2623 1073.5833 1146.1877 1152.1781 1215.0727 1235.6279 1272.2497 1292.2764 1311.7599 1371.2713 1419.6462 1430.8696 1452.3560 1537.5880 1664.6015 3058.3695 3064.7822 3143.5820 3149.0274 3231.0650 3249.6841 3270.1505 11.5176 6.3278 12.4663 6.5466 8.3013 13.0519 9.0316 7.5466 5.7537 7.9881 6.9420 10.9925 3.3651 5.3225 4.6011 8.1292 7.0154 4.3225 4.7167 3.5338 7.7510 7.2434 10.3518 1.2448 6.1980 4.5892 1.3279 6.8169 4.9066 1.4844 1.3897 2.7191 1.6822 2.1984 2.5167 4.1030 9.7096 1.8298 1.0214 1.5701 1.5311 3.5986 1.2868 1.2080 2.6485 1.0848 1.1005 5.2070 6.1829 10.9576 1.0558 1.0563 1.1105 1.1103 1.0918 1.0997 1.1091 0.0046 0.0071 0.0316 0.0233 0.0351 0.0864 0.0901 0.1316 0.1571 0.2274 0.2352 0.4820 0.1783 0.3165 0.4482 1.1435 1.2765 0.8711 0.9512 0.7285 2.0462 2.1515 3.3036 0.4254 2.1308 1.7056 0.5632 3.0432 2.2737 0.6992 0.6797 1.5581 0.9902 1.4042 1.6593 2.7227 6.5936 1.4163 0.7989 1.3658 1.3773 3.4319 1.2661 1.2247 2.9343 1.2881 1.3276 6.4712 8.6123 17.8890 5.8185 5.8459 6.4658 6.4869 6.7156 6.8426 6.9882 2.2530 2.6559 2.1010 0.3777 3.2050 0.3153 0.3761 0.1936 0.1958 9.3146 0.4690 5.3631 0.1257 1.7902 4.0551 9.0169 26.6907 43.7080 26.1648 1.4847 25.0772 20.6772 9.1631 84.2441 1.0943 15.1636 11.3742 7.8960 58.8442 0.0013 1.0870 435.1234 7.1404 62.3816 75.6441 0.2497 162.3343 34.3599 0.0004 3.1721 160.9047 18.6985 0.5213 15.2869 6.3845 8.2679 75.5265 107.3233 26.3749 311.6649 2.7103 14.4341 0.3059 1.6573 1.4726 1.8914 0.0059 17 17 17 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.04 0.00 0.30 0.08 0.05 -0.30 0.09 -0.05 0.00 0.17 0.00 0.00 -0.10 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