Gaussian 09 GINC-KIMIK2027 CBGUSER 000054883 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.9973999999999 0 1 AuxInfo=1/0/N:15,18,17,14,13,16,12,1,2,11,9,10,8,4,7,5,6,3/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,13.1,14.1,15.1,16.1,17.1/rA:25ClClOO1O1O1O1O1NNNCCC3CC3C3CHHHHHHH/rB:;;;;;;;;s5s6;;s10;s3s9s12;s4s11s12;s12;s7s9s11;s3s8;s1s2s17;s13;s15;s15;s15;s9;s11;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31577.inp" -scrdir="/scratch/" chk=000054883.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000054883 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 35 35 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 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 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 R25 1 2 3 3 4 5 6 7 8 9 9 9 10 11 11 11 12 12 12 13 15 15 15 17 18 18 18 13 17 14 10 10 16 17 13 16 23 12 14 16 24 13 14 15 19 20 21 22 18 25 1.7684 1.7713 1.4242 1.3705 1.2309 1.2352 1.2352 1.232 1.2241 1.4485 1.3822 1.0154 1.4907 1.3939 1.3959 1.0164 1.5262 1.5239 1.5283 1.0975 1.0971 1.0964 1.0962 1.5056 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 13 13 13 16 5 5 6 14 14 16 10 10 10 13 13 14 3 3 3 9 9 12 4 4 11 12 12 12 20 20 21 7 7 9 3 3 8 1 1 1 2 2 17 3 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 16 23 23 6 12 12 16 24 24 13 14 15 14 15 15 9 12 19 12 19 19 11 12 12 20 21 22 21 22 22 9 11 11 8 18 18 2 17 25 17 25 25 115.8225 122.9688 118.4316 118.1011 126.2124 117.0005 116.7794 127.7559 116.0615 116.1185 107.5206 105.785 106.3648 112.0746 113.1037 111.4658 108.0205 110.0717 107.5423 112.2674 107.1884 111.5538 122.3171 122.8186 114.7866 111.8832 111.9701 110.9266 107.438 106.8565 107.5041 122.5786 122.3271 115.0892 125.1714 109.4146 125.4009 110.8734 107.973 109.6969 109.7402 107.7515 110.82 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 17 17 17 13 13 16 16 16 23 23 23 13 13 23 23 5 5 5 6 6 6 16 16 24 24 14 14 24 24 10 10 10 14 14 14 15 15 15 10 10 13 13 15 15 10 10 10 13 13 13 14 14 14 3 3 3 8 8 8 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 17 17 13 13 13 13 13 13 16 16 16 16 12 12 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 9 12 19 8 18 3 12 19 3 12 19 7 11 7 11 13 14 15 13 14 15 4 12 4 12 7 9 7 9 3 9 19 3 9 19 3 9 19 4 11 4 11 4 11 20 21 22 20 21 22 20 21 22 1 2 25 1 2 25 -55.2596 -178.1552 60.1287 -0.0026 -178.7406 -85.3516 36.1948 159.0281 86.386 -152.0677 -29.2343 171.5162 -9.2834 -0.2471 178.9533 -119.9151 0.0044 118.6477 59.1389 179.0584 -62.2983 -179.3983 -2.5202 -2.4447 174.4333 170.0865 -9.1161 -6.8656 173.9319 -168.1991 71.4352 -48.901 75.9613 -44.4044 -164.7407 -51.0762 -171.4419 68.2219 89.2982 -87.5623 -153.8146 29.3249 -25.9016 157.2379 -52.9965 67.6852 -172.2157 -170.7969 -50.1151 69.9839 61.8454 -177.4729 -57.3739 88.9836 -150.0605 -31.1784 -89.7509 31.2051 150.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 8515 NPrTT= 43175 LenC2= 7426 LenP2D= 24218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.13D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00482 0.00520 0.00761 0.01142 0.01246 0.01463 0.01723 0.01764 0.02083 0.02508 0.03232 0.03971 0.04367 0.04717 0.05657 0.05807 0.06058 0.06339 0.06432 0.07536 0.08176 0.08695 0.09897 0.12321 0.15171 0.15485 0.15627 0.15990 0.16001 0.16085 0.16388 0.17483 0.19365 0.21052 0.22612 0.23282 0.23516 0.24434 0.25003 0.25055 0.25196 0.25499 0.26113 0.26416 0.28795 0.29187 0.29476 0.30056 0.30574 0.32149 0.33988 0.34046 0.34176 0.34208 0.34429 0.36228 0.39419 0.44411 0.44695 0.45057 0.45111 0.46727 0.48937 0.80289 0.88836 0.90359 0.91081 0.93371 RFO step: Lambda=-4.20931049D-07. 1 2 3 0.00195012 0.00000337 0.00000000 0.00000321 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A40 A41 A42 A43 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.54363 3.47409 2.87927 2.64492 2.36708 2.41390 2.42249 2.36813 2.34879 2.70950 2.64494 1.93250 3.00396 2.64419 2.68360 1.93809 2.91933 2.92783 2.89551 2.08289 2.08121 2.08331 2.08007 2.88939 2.07072 1.98859 2.15357 2.07250 2.02451 2.19854 2.06327 2.02119 2.23097 2.04257 2.00806 1.81990 1.87170 1.87452 1.94727 1.98493 1.95516 1.94836 1.82392 1.87588 1.95185 1.91991 1.94085 2.13641 2.14657 2.00019 1.91624 1.92502 1.90860 1.91875 1.88826 1.90652 2.16111 2.12822 1.99385 2.16921 1.88402 2.22983 1.94797 1.87290 1.85194 1.94298 1.89252 1.95410 -1.32700 2.84341 0.77979 0.05760 -3.06806 -1.33523 0.70134 2.86708 1.52363 -2.72299 -0.55724 2.91874 -0.22468 0.05275 -3.09067 -2.16241 -0.09535 2.00913 0.99822 3.06528 -1.11343 3.10305 -0.03345 -0.10241 3.04427 2.99913 -0.14067 -0.07966 3.06372 -2.96174 1.21099 -0.94298 1.30680 -0.80366 -2.95763 -0.92539 -3.03584 1.09337 1.66779 -1.47893 -2.63280 0.50366 -0.38474 2.75173 -1.14600 0.97102 3.06796 3.13296 -1.03321 1.06373 0.90484 3.02186 -1.16438 1.54974 -2.59722 -0.47556 -1.57519 0.56104 2.68269 -0.00001 -0.00004 0.00001 -0.00011 -0.00006 0.00000 -0.00003 -0.00010 -0.00005 -0.00010 -0.00006 -0.00001 0.00009 -0.00003 -0.00006 -0.00004 -0.00001 -0.00011 -0.00003 -0.00003 -0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00010 -0.00007 -0.00007 0.00006 -0.00004 0.00004 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00006 0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 0.00005 -0.00005 0.00006 -0.00004 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00004 -0.00014 0.00002 0.00001 0.00000 0.00006 0.00006 0.00003 0.00008 0.00001 0.00012 0.00007 0.00003 0.00004 0.00008 0.00008 0.00011 0.00003 0.00004 0.00004 -0.00002 0.00015 0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00005 -0.00006 0.00001 0.00002 -0.00007 0.00006 0.00004 -0.00003 0.00003 -0.00006 0.00014 -0.00011 -0.00007 0.00021 0.00012 -0.00010 -0.00014 0.00000 0.00003 0.00008 -0.00011 -0.00005 -0.00006 0.00006 0.00003 0.00005 -0.00003 -0.00001 0.00002 -0.00001 0.00008 -0.00011 0.00002 0.00015 -0.00003 0.00005 -0.00005 0.00007 -0.00018 0.00036 0.00039 0.00023 -0.00100 -0.00046 -0.00007 0.00009 -0.00009 -0.00008 0.00008 -0.00009 -0.00033 0.00022 -0.00032 0.00023 0.00047 0.00040 0.00027 0.00043 0.00037 0.00023 0.00000 -0.00007 0.00016 0.00008 0.00030 -0.00025 0.00015 -0.00040 -0.00047 -0.00046 -0.00021 -0.00042 -0.00042 -0.00016 -0.00034 -0.00033 -0.00008 0.00032 0.00040 0.00032 0.00040 0.00037 0.00045 -0.00006 -0.00009 -0.00012 -0.00020 -0.00023 -0.00027 -0.00014 -0.00017 -0.00021 -0.00055 -0.00041 -0.00049 0.00002 0.00016 0.00008 0.00012 -0.00055 0.00083 -0.00072 -0.00012 -0.00008 -0.00016 -0.00006 0.00007 -0.00032 0.00005 -0.00001 0.00112 0.00007 -0.00034 -0.00006 -0.00034 -0.00021 -0.00021 -0.00008 -0.00012 -0.00007 0.00003 0.00048 -0.00003 0.00001 -0.00001 0.00000 -0.00013 0.00012 0.00000 -0.00012 -0.00004 -0.00007 0.00010 -0.00038 -0.00023 -0.00005 0.00015 0.00006 0.00036 0.00006 -0.00067 -0.00058 0.00041 0.00046 0.00022 -0.00016 0.00002 0.00013 -0.00004 -0.00002 -0.00024 0.00014 0.00026 -0.00010 -0.00017 0.00014 0.00004 0.00011 0.00039 -0.00048 -0.00022 0.00012 -0.00028 0.00016 0.00019 0.00001 0.00049 0.00037 0.00071 0.00087 0.00024 -0.00020 -0.00074 0.00018 -0.00080 -0.00134 -0.00042 -0.00204 0.00068 -0.00147 0.00124 -0.00013 -0.00026 0.00002 -0.00014 -0.00027 0.00001 0.00083 0.00115 0.00057 0.00089 0.00180 -0.00085 0.00206 -0.00059 0.00039 0.00051 -0.00055 0.00080 0.00092 -0.00014 0.00013 0.00024 -0.00081 -0.00034 -0.00066 -0.00085 -0.00116 -0.00034 -0.00066 -0.00208 -0.00195 -0.00224 -0.00163 -0.00149 -0.00178 -0.00219 -0.00206 -0.00234 -0.00422 -0.00431 -0.00395 -0.00489 -0.00499 -0.00462 0.00012 -0.00057 0.00087 -0.00086 -0.00010 -0.00008 -0.00016 0.00000 0.00013 -0.00029 0.00013 0.00000 0.00124 0.00014 -0.00031 -0.00002 -0.00027 -0.00013 -0.00011 -0.00005 -0.00008 -0.00002 0.00002 0.00063 0.00001 0.00005 -0.00003 -0.00001 -0.00010 0.00017 -0.00006 -0.00011 -0.00002 -0.00014 0.00016 -0.00033 -0.00027 -0.00002 0.00008 0.00020 0.00025 -0.00001 -0.00046 -0.00045 0.00032 0.00032 0.00022 -0.00013 0.00010 0.00003 -0.00009 -0.00008 -0.00018 0.00017 0.00031 -0.00013 -0.00018 0.00016 0.00003 0.00018 0.00028 -0.00046 -0.00006 0.00008 -0.00024 0.00011 0.00026 -0.00018 0.00085 0.00076 0.00094 -0.00013 -0.00022 -0.00027 -0.00065 0.00009 -0.00088 -0.00126 -0.00051 -0.00237 0.00090 -0.00180 0.00148 0.00033 0.00014 0.00029 0.00029 0.00010 0.00024 0.00083 0.00108 0.00073 0.00097 0.00210 -0.00110 0.00221 -0.00099 -0.00008 0.00005 -0.00076 0.00038 0.00050 -0.00030 -0.00021 -0.00008 -0.00089 -0.00002 -0.00026 -0.00052 -0.00077 0.00003 -0.00022 -0.00214 -0.00204 -0.00236 -0.00183 -0.00173 -0.00205 -0.00233 -0.00223 -0.00255 -0.00477 -0.00472 -0.00444 -0.00487 -0.00483 -0.00454 3.54374 3.47353 2.88014 2.64407 2.36697 2.41383 2.42233 2.36813 2.34892 2.70921 2.64506 1.93251 3.00520 2.64434 2.68328 1.93807 2.91906 2.92770 2.89540 2.08284 2.08113 2.08329 2.08009 2.89002 2.07073 1.98863 2.15354 2.07250 2.02441 2.19871 2.06321 2.02109 2.23095 2.04243 2.00822 1.81957 1.87143 1.87450 1.94736 1.98513 1.95541 1.94835 1.82346 1.87542 1.95217 1.92023 1.94107 2.13629 2.14667 2.00022 1.91615 1.92494 1.90842 1.91892 1.88858 1.90639 2.16093 2.12837 1.99388 2.16939 1.88430 2.22937 1.94791 1.87298 1.85171 1.94309 1.89277 1.95392 -1.32615 2.84416 0.78073 0.05747 -3.06828 -1.33550 0.70069 2.86717 1.52275 -2.72424 -0.55775 2.91636 -0.22378 0.05095 -3.08920 -2.16208 -0.09520 2.00941 0.99851 3.06538 -1.11319 3.10388 -0.03237 -0.10168 3.04525 3.00123 -0.14178 -0.07745 3.06272 -2.96182 1.21103 -0.94374 1.30718 -0.80315 -2.95793 -0.92559 -3.03593 1.09248 1.66777 -1.47919 -2.63332 0.50289 -0.38471 2.75151 -1.14814 0.96898 3.06560 3.13113 -1.03494 1.06168 0.90251 3.01963 -1.16694 1.54498 -2.60194 -0.48000 -1.58006 0.55621 2.67814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000034 0.009994 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.069112e-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 R22 R23 R24 R25 1 2 3 3 4 5 6 7 8 9 9 9 10 11 11 11 12 12 12 13 15 15 15 17 18 18 18 13 17 14 10 10 16 17 13 16 23 12 14 16 24 13 14 15 19 20 21 22 18 25 1.8752 1.8384 1.5236 1.3996 1.2526 1.2774 1.2819 1.2532 1.2429 1.4338 1.3996 1.0226 1.5896 1.3992 1.4201 1.0256 1.5448 1.5493 1.5322 1.1022 1.1013 1.1024 1.1007 1.529 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A40 A41 A42 A43 13 13 13 16 5 5 6 14 14 16 10 10 10 13 13 14 3 3 3 9 9 12 4 4 11 12 12 12 20 20 21 7 7 9 3 3 8 1 1 1 2 2 17 3 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 16 23 23 6 12 12 16 24 24 13 14 15 14 15 15 9 12 19 12 19 19 11 12 12 20 21 22 21 22 22 9 11 11 8 18 18 2 17 25 17 25 25 113.9376 123.3906 118.7457 115.9958 125.9671 118.2169 115.8059 127.825 117.0307 115.0535 104.2726 107.2403 107.4023 111.5706 113.7284 112.0224 111.6326 104.5031 107.4798 111.8328 110.003 111.2026 122.4074 122.9893 114.6026 109.7926 110.2953 109.3546 109.9365 108.1896 109.2356 123.8227 121.9379 114.2394 124.2866 107.9466 127.7596 111.6107 107.3091 106.1084 111.3248 108.4332 111.9615 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 17 17 17 13 13 16 16 16 23 23 23 13 13 23 23 5 5 5 6 6 6 16 16 24 24 14 14 24 24 10 10 10 14 14 14 15 15 15 10 10 13 13 15 15 10 10 10 13 13 13 14 14 14 3 3 3 8 8 3 3 3 3 3 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 13 13 13 17 17 13 13 13 13 13 13 16 16 16 16 12 12 12 12 12 12 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 9 12 19 8 18 3 12 19 3 12 19 7 11 7 11 13 14 15 13 14 15 4 12 4 12 7 9 7 9 3 9 19 3 9 19 3 9 19 4 11 4 11 4 11 20 21 22 20 21 22 20 21 22 1 2 25 1 2 -76.0315 162.9153 44.6785 3.3 -175.7867 -76.5032 40.1836 164.2717 87.2976 -156.0156 -31.9275 167.2313 -12.8735 3.0223 -177.0825 -123.897 -5.4631 115.1145 57.1936 175.6275 -63.7949 177.7915 -1.9165 -5.8679 174.4241 171.8375 -8.06 -4.5644 175.5381 -169.6952 69.3844 -54.0288 74.8741 -46.0462 -169.4595 -53.0207 -173.9411 62.6456 95.5574 -84.7364 -150.8484 28.8577 -22.0438 157.6624 -65.6608 55.6354 175.7814 179.5053 -59.1985 60.9475 51.8436 173.1398 -66.7142 88.7937 -148.8095 -27.2478 -90.2518 32.145 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.9973999999999 AuxInfo=1/0/N:15,18,17,14,13,16,12,1,2,11,9,10,8,4,7,5,6,3/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,13.1,14.1,15.1,16.1,17.1/rA:25ClClOO1O1O1O1O1NNNCCC3CC3C3CHHHHHHH/rB:;;;;;;;;s5s6;;s10;s3s9s12;s4s11s12;s12;s7s9s11;s3s8;s1s2s17;s13;s15;s15;s15;s9;s11;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914987 0.000000 3.272225 3.838763 0.000000 6.926384 7.352968 4.028568 0.000000 7.695416 8.217587 4.591331 3.006259 0.000000 6.630777 7.701079 4.075236 4.285182 2.203246 0.000000 7.044801 5.916424 4.178207 4.599778 4.362677 5.290304 0.000000 3.380842 2.973588 2.304234 6.046245 5.898624 5.108990 4.284331 0.000000 5.309145 5.024860 2.324393 4.073905 3.507864 3.524683 2.293895 2.666056 0.000000 6.627667 7.415832 3.688261 3.135827 1.235207 1.235226 4.478850 5.032307 2.995715 0.000000 6.511568 6.175544 3.322662 2.300571 3.018049 4.248515 2.303372 4.643777 2.344198 3.134303 0.000000 5.447989 6.215187 2.418616 2.422931 2.328057 2.325349 4.121417 4.216106 2.470417 1.490703 2.458908 0.000000 4.487428 4.992518 1.424190 3.652299 3.351441 2.823363 3.616676 2.710641 1.448489 2.433407 2.770045 1.526239 0.000000 6.224932 6.509157 3.092475 1.230910 2.493013 3.558159 3.607780 4.929954 2.845564 2.404228 1.393904 1.523879 2.529773 0.000000 5.190609 6.596927 2.870404 2.830191 3.327096 2.828870 5.579365 4.930871 3.828056 2.416933 3.749579 1.528266 2.548634 2.522361 0.000000 6.233152 5.575813 3.146504 3.611764 3.479368 4.275986 1.231961 3.745510 1.382191 3.415154 1.395908 2.901528 2.487483 2.504857 4.348281 0.000000 2.652778 2.684369 1.370543 5.310725 5.693963 5.018274 4.432887 1.224078 2.753162 4.792917 4.238529 3.686353 2.367943 4.319845 4.178207 3.680430 0.000000 1.768430 1.771323 2.348815 6.001369 6.925517 6.295759 5.527276 2.429060 4.141742 6.027318 5.200633 4.751566 3.675116 5.211168 4.920419 4.842652 1.505575 0.000000 4.454234 5.280871 2.043295 4.548549 3.694781 2.482709 4.345851 2.663570 2.059657 2.609764 3.775495 2.182807 1.097498 3.475359 2.889576 3.330182 2.619708 3.983742 0.000000 6.203313 7.642521 3.928599 2.704370 3.257192 3.086878 6.190474 5.999955 4.650396 2.624065 4.175654 2.188384 3.501463 2.812348 1.097088 4.985622 5.258736 5.964798 3.833307 0.000000 4.908280 6.665592 3.080014 3.909952 3.850553 2.657638 6.169479 4.845404 4.156751 2.745454 4.594929 2.188916 2.758991 3.486632 1.096372 4.952689 4.200504 4.962277 2.674644 1.768202 0.000000 4.637568 6.079680 2.668100 2.917228 4.212025 3.875133 5.798029 4.909283 4.157845 3.386860 3.920853 2.175772 2.894635 2.762535 1.096199 4.589790 3.945610 4.371870 3.397629 1.761454 1.768234 0.000000 5.385238 4.880118 2.847405 5.087824 4.243119 3.989153 2.527828 2.277239 1.015352 3.708276 3.267824 3.364808 2.128265 3.858658 4.642837 2.064820 2.814577 4.255959 2.313716 5.511288 4.799266 4.984254 0.000000 7.283908 6.723161 4.200764 2.502061 3.612486 5.136941 2.508146 5.476144 3.251730 3.968713 1.016360 3.377718 3.776180 2.054453 4.551459 2.056865 5.054965 5.880575 4.790319 4.839833 5.476767 4.633405 4.094445 0.000000 2.372143 2.348373 2.444718 5.464414 6.851020 6.484636 5.534534 3.253650 4.359899 6.044567 4.899941 4.639544 3.849398 4.845315 4.714690 4.808299 2.152500 1.093630 4.389735 5.671712 4.952358 3.988185 4.689032 5.464482 0.000000 0.5979653 0.2114576 0.1867737 -18.82265 -18.79338 -18.77336 -14.25554 -14.08038 -14.06793 -10.09296 -10.07210 -10.06491 -10.06114 -10.04996 -10.02621 -9.93570 -9.22669 -9.21807 -7.05302 -7.04448 -7.03832 -7.03768 -7.02978 -7.02893 -1.20111 -1.10341 -1.03898 -1.03094 -1.01760 -1.01227 -0.92384 -0.89028 -0.88075 -0.83768 -0.79605 -0.73823 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.74619 -100.73772 -18.87027 -18.84202 -18.84169 -18.82265 -18.79338 -18.77336 -14.25554 -14.08038 -14.06793 -10.09296 -10.07210 -10.06491 -10.06114 -10.04996 -10.02621 -9.93570 -9.22669 -9.21807 -7.05302 -7.04448 -7.03832 -7.03768 -7.02978 -7.02893 -1.20111 -1.10341 -1.03898 -1.03094 -1.01760 -1.01227 -0.92384 -0.89028 -0.88075 -0.83768 -0.79605 -0.73823 -0.68599 -0.66591 -0.65185 -0.64280 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 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0.36850 0.09801 0.22918 1.17429 0.81369 0.74319 0.53828 0.81851 0.94411 0.84202 -0.01864 0.05258 -0.04914 1.17436 0.81404 0.74484 0.59622 0.79800 0.85325 0.91906 0.01145 0.08203 0.19999 1.17445 0.81397 0.79042 0.21622 0.78422 0.86387 0.86500 0.13110 0.09337 0.10587 1.17415 0.81430 0.72387 0.72531 0.96338 0.83622 0.94533 0.22166 0.11681 0.18744 1.17439 0.81441 0.79365 0.09723 0.81280 0.88758 0.83688 0.15852 0.06782 0.18647 1.17453 0.81400 0.80812 0.14236 0.84314 0.77106 0.86659 -0.06881 0.14200 0.01892 1.17432 0.81392 0.71284 0.99026 0.84390 0.77866 0.99970 0.15126 0.08021 0.29148 0.51010 0.15283 0.50583 0.22737 0.50845 0.24621 0.50613 0.23728 0.48024 0.13116 0.48335 0.14672 0.50387 0.14017 1.8819 -2.6399 1.6005 3.6155 -134.7754 -123.0202 -120.4875 -1.5503 3.3628 2.4998 -8.6810 3.0742 5.6068 -1.5503 3.3628 2.4998 -169.4711 -25.7322 -25.9026 -62.7196 16.4032 10.2187 -40.5832 25.8435 13.1373 0.8467 -5314.1558 -1599.3342 -744.8909 68.3144 -48.4832 100.4039 39.0071 -24.5302 7.6949 -1048.5906 -1027.7629 -346.7688 14.4648 -70.2364 -16.8734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.9973999999999 AuxInfo=1/0/N:15,18,17,14,13,16,12,1,2,11,9,10,8,4,7,5,6,3/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,13.1,14.1,15.1,16.1,17.1/rA:25ClClOO1O1O1O1O1NNNCCC3CC3C3CHHHHHHH/rB:;;;;;;;;s5s6;;s10;s3s9s12;s4s11s12;s12;s7s9s11;s3s8;s1s2s17;s13;s15;s15;s15;s9;s11;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.071725 0.000000 3.349480 3.939267 0.000000 6.613581 7.544620 3.952566 0.000000 7.714962 8.604312 4.754751 3.249166 0.000000 6.564728 7.784958 4.184926 4.506062 2.280027 0.000000 7.429405 6.571050 4.247080 4.661986 4.509664 5.337268 0.000000 3.506768 3.130862 2.337484 6.154389 6.117568 4.972892 4.887601 0.000000 5.641770 5.485329 2.447043 4.110813 3.573449 3.469555 2.341369 3.073622 0.000000 6.579578 7.633669 3.794130 3.319826 1.277383 1.281925 4.535285 5.064467 2.966761 0.000000 6.572381 6.618153 3.314360 2.324989 3.186916 4.345772 2.338785 4.991375 2.368059 3.216330 0.000000 5.301165 6.363242 2.426305 2.466341 2.465515 2.438122 4.174486 4.213608 2.467762 1.589628 2.482628 0.000000 4.604613 5.183135 1.523643 3.693298 3.466388 2.845101 3.643970 2.743368 1.433806 2.474732 2.787484 1.544841 0.000000 6.090458 6.783512 3.061509 1.252603 2.679141 3.704433 3.650972 5.092537 2.862802 2.527305 1.399246 1.549341 2.558693 0.000000 4.786084 6.557544 2.849738 2.868457 3.440054 2.961475 5.638305 4.725108 3.835783 2.516267 3.782053 1.532239 2.576686 2.555101 0.000000 6.505367 6.115190 3.201347 3.660517 3.607918 4.305413 1.253161 4.219722 1.399639 3.450734 1.420098 2.929541 2.494728 2.532136 4.385730 0.000000 2.749611 2.786037 1.399634 5.342943 5.907108 5.006620 4.826392 1.242926 3.074853 4.873659 4.465759 3.697773 2.451731 4.419548 4.036025 4.008357 0.000000 1.875206 1.838412 2.369732 5.952954 7.121245 6.318870 5.888745 2.492019 4.440287 6.113895 5.378481 4.751975 3.780283 5.261947 4.771526 5.134446 1.528998 0.000000 4.541051 5.335562 2.131959 4.596188 3.814849 2.483545 4.426123 2.507893 2.086115 2.650197 3.823358 2.198426 1.102218 3.515514 2.872764 3.380929 2.588078 4.007546 0.000000 5.695798 7.551692 3.850049 2.603010 3.380625 3.364082 6.185724 5.813824 4.629552 2.783215 4.109985 2.168758 3.519899 2.734688 1.101329 4.960017 5.096403 5.746428 3.868697 0.000000 4.675380 6.685761 3.213622 3.932452 3.812448 2.634221 6.235048 4.624739 4.179185 2.704028 4.626883 2.175996 2.829192 3.508424 1.102440 4.995704 4.130297 4.941260 2.683468 1.804521 0.000000 3.987316 5.858892 2.478898 3.043574 4.378395 3.951746 5.832434 4.526994 4.110977 3.485690 3.978647 2.162699 2.827705 2.846503 1.100728 4.607984 3.613281 4.030387 3.241681 1.783641 1.796260 0.000000 5.852091 5.344804 2.979408 5.132594 4.327462 3.940399 2.548846 2.773272 1.022636 3.700808 3.287588 3.385347 2.124124 3.885014 4.666781 2.063852 3.160576 4.587383 2.366966 5.527098 4.848210 4.919764 0.000000 7.342661 7.219474 4.185127 2.542736 3.791688 5.255950 2.522147 5.869920 3.279711 4.067528 1.025595 3.417986 3.802361 2.077045 4.605517 2.074133 5.301912 6.074201 4.846205 4.780739 5.525382 4.736771 4.110493 0.000000 2.420199 2.419596 2.452946 5.423622 7.068435 6.584823 5.765265 3.328434 4.589718 6.178483 5.024015 4.682761 3.966943 4.896862 4.679717 5.011862 2.189005 1.095778 4.446801 5.532846 5.071818 3.812432 4.915940 5.591052 0.000000 0.5572530 0.2013395 0.1795226 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= 203 204 204 204 204 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8515 NPrTT= 43175 LenC2= 7358 LenP2D= 23886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.45D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1804.82623009276 -1804.85185051317 -0.025620420407 -1804.29103017298 0.560820340183 -1803.33788522522 0.953144947759 -1803.33802646048 -0.000141235256 -1802.77421546136 0.563810999121 -1801.46169948838 1.312515972977 -1794.86514741907 6.596552069316 -1804.93263498542 -10.067487566355 -1804.82472287194 0.107912113480 -1805.30934290482 -0.484620032876 -1805.12054144494 0.188801459879 -1805.33180959809 -0.211268153149 -1805.37723595346 -0.045426355378 -1805.37822526344 -0.000989309980 -1805.37899518296 -0.000769919515 -1805.37903448975 -0.000039306791 -1805.37904062981 -0.000006140062 -1805.37904484898 -0.000004219163 -1805.37904886265 -0.000004013677 -1805.37904954694 -0.000000684290 -1805.37904965043 -0.000000103491 -1805.37904966154 -0.000000011104 -1805.37904966244 -0.000000000899 -1805.37904966255 -0.000000000117 -1805.37904966256 -0.000000000007 -1805.37904966 26 1.800637520663e+03 -7.659405564170e+03 2.354077459972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.40405903e-01 -1.03860735e+00 6.29686250e-01 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 17 17 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.012376519 -0.041254140 -0.005256373 0.024822330 0.026731701 -0.000660408 0.012518873 -0.018768297 0.038205569 -0.012954873 -0.009783941 0.028583089 -0.055372632 0.032618138 0.008796459 0.007458283 -0.039155521 -0.051352776 0.000665846 0.036558026 -0.002884123 0.001689950 0.009699703 -0.029957289 -0.019318733 -0.009558355 -0.002342186 0.017444112 0.007254643 0.006164172 -0.001034970 -0.009134323 0.011510941 0.021716047 -0.011287877 0.021332054 -0.009066655 0.018790227 -0.032702476 0.007652785 0.014537713 -0.011086041 0.006578206 -0.009667051 0.006416737 0.003631740 -0.012851784 -0.008597657 0.007056800 -0.005622654 0.010194987 -0.019582554 0.014123180 0.016709273 -0.003836166 -0.005953273 -0.004201958 -0.004254364 0.003130277 0.001386492 0.001279148 0.000375272 -0.005670631 0.002463534 0.002746212 0.002304140 0.002702574 0.003510292 -0.002310839 -0.003113431 0.006237954 0.003422801 -0.001522367 -0.003276120 0.001996044 0.055372632 0.017435634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1805.40974841998 -1805.40976621705 -0.000017797065 -1805.40976147830 0.000004738742 -1805.40976642699 -0.000004948683 -1805.40976668717 -0.000000260184 -1805.40976670819 -0.000000021021 -1805.40976671872 -0.000000010531 -1805.40976671913 -0.000000000407 -1805.40976671914 -0.000000000015 -1805.40976671916 -0.000000000018 -1805.40976672 10 1.799221790341e+03 -7.573453799066e+03 2.312204788964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283370. IVT= 153420 IEndB= 153420 NGot= 939524096 MDV= 693937587 LenX= 693937587 LenY= 693893046 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74387 1.22397 0.97473 1.01148 1.09531 0.91804 1.80180 1.78085 1.80377 0.22746 0.22947 0.22723 0.91039 0.63992 0.93640 0.93922 0.51491 0.96548 0.74387 1.22398 0.97469 1.01137 1.09660 0.91447 1.78778 1.79557 1.80326 0.22860 0.22783 0.22708 0.73177 0.83261 0.93225 0.65547 0.78806 0.93863 1.13246 0.85917 0.95494 0.90839 0.97051 1.25328 1.17549 0.15959 0.46556 0.37624 1.13256 0.85910 0.98075 0.85712 1.00962 1.29342 1.06290 0.32477 0.41909 0.24335 1.13279 0.85876 0.99729 0.93217 0.97186 1.03059 1.27592 0.22510 0.32357 0.40228 1.13278 0.85877 0.99399 0.93378 1.30984 1.00031 0.97207 0.42410 0.31024 0.24422 1.13254 0.85915 0.97890 0.85056 1.12112 1.02979 1.22306 0.39247 0.21320 0.41489 1.13257 0.85909 0.98276 0.85582 1.30801 1.00580 1.05339 0.42657 0.35056 0.20842 1.15909 0.83121 0.82148 0.70343 1.13640 0.95857 1.04503 0.38497 0.04145 0.23984 1.15976 0.83046 0.90685 0.60344 0.97156 0.94468 0.96482 0.13133 0.22321 0.15935 1.15918 0.83105 0.83208 0.71946 1.11447 0.98457 1.02521 0.39344 0.09340 0.22795 1.17446 0.81367 0.74014 0.58734 0.78869 0.93182 0.81555 -0.00881 0.04998 -0.02625 1.17447 0.81402 0.74500 0.62018 0.77457 0.85078 0.90106 0.01317 0.07996 0.18725 1.17452 0.81404 0.79107 0.22164 0.76791 0.85281 0.86459 0.14218 0.09008 0.08715 1.17418 0.81431 0.72380 0.73440 0.95871 0.83334 0.94396 0.21254 0.11528 0.18169 1.17446 0.81441 0.79497 0.12141 0.80010 0.87623 0.82507 0.15517 0.05729 0.18903 1.17463 0.81403 0.80980 0.17276 0.83080 0.74219 0.86925 -0.04589 0.15518 0.00712 1.17455 0.81390 0.71775 0.98349 0.80198 0.73533 0.98187 0.13709 0.11212 0.25560 0.50360 0.15580 0.50355 0.23022 0.50552 0.25466 0.50274 0.23972 0.48109 0.14544 0.47895 0.14958 0.50173 0.14718 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 25 Cl Cl O O O O O O N N N C C C C C C C H H H H H H H 0.055703 0.086133 -0.255634 -0.182680 -0.150314 -0.180101 -0.215685 -0.182986 -0.321464 0.104545 -0.380804 0.133405 -0.160457 0.194015 -0.692221 0.191850 0.470124 -0.713669 0.340602 0.266230 0.239823 0.257544 0.373474 0.371474 0.351095 0.00000 6.80994937e-01 -5.10269528e-01 5.83097465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7309 -1.2970 1.4821 2.6220 -135.6704 -122.8767 -122.2811 0.6347 3.4206 1.7436 -8.7277 4.0661 4.6616 0.6347 3.4206 1.7436 -169.1834 -4.9507 -33.1122 -57.4859 35.3181 12.5422 -42.4194 38.7481 7.6279 -2.4841 -5470.8285 -1708.1453 -850.3779 222.3947 -108.3680 243.0401 68.3059 -71.9730 39.8228 -1105.6438 -1071.0456 -374.1629 27.2386 -88.1091 28.3931 0 -1805.4097667 7.231E-9 7.583E-5 -6.4887988,3.0230159,3.465783,0.471887,2.5431571,1.2963301 C01 [X(C7H7Cl2N3O6)] 0.6809949 -0.5102695 0.5830975 @ 0.000012753 0.000007732 0.000025015 -0.000005457 -0.000064725 0.000013277 0.000083939 -0.000005067 -0.000088113 0.000053849 0.000005074 -0.000044789 -0.000002079 0.000005315 -0.000018354 -0.000005288 0.000024219 0.000023543 0.000121100 -0.000086112 0.000066615 0.000017813 0.000035624 0.000069907 0.000082126 -0.000038280 0.000091195 -0.000083668 0.000007080 -0.000058472 0.000126689 0.000038617 0.000069451 0.000171127 0.000009599 0.000279453 -0.000092667 0.000120316 -0.000128269 -0.000104739 0.000000112 -0.000134048 -0.000048499 -0.000012233 -0.000063436 -0.000281718 -0.000012661 -0.000145075 -0.000137334 -0.000067146 0.000056352 0.000000829 0.000041507 -0.000050163 0.000015301 -0.000012122 0.000043201 0.000017137 0.000005280 -0.000025738 -0.000010541 0.000015253 0.000035836 -0.000003661 0.000009669 -0.000004772 0.000017824 0.000004074 0.000018704 0.000020440 -0.000018885 -0.000028070 0.000034725 -0.000012240 -0.000003251 292.9973999999999 AuxInfo=1/0/N:15,18,17,14,13,16,12,1,2,11,9,10,8,4,7,5,6,3/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,13.1,14.1,15.1,16.1,17.1/rA:25ClClOO1O1O1O1O1NNNCCC3CC3C3CHHHHHHH/rB:;;;;;;;;s5s6;;s10;s3s9s12;s4s11s12;s12;s7s9s11;s3s8;s1s2s17;s13;s15;s15;s15;s9;s11;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000054883 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H7Cl2N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.9973999999999 0 1 AuxInfo=1/0/N:15,18,17,14,13,16,12,1,2,11,9,10,8,4,7,5,6,3/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,13.1,14.1,15.1,16.1,17.1/rA:25ClClOO1O1O1O1O1NNNCCC3CC3C3CHHHHHHH/rB:;;;;;;;;s5s6;;s10;s3s9s12;s4s11s12;s12;s7s9s11;s3s8;s1s2s17;s13;s15;s15;s15;s9;s11;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32253.inp" -scrdir="/scratch/" chk=000054883-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000054883 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 35 35 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 2 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 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| 0.000419 0.000096 0.139975 0.033045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.009960e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1656.6174498776 210 484 210 76 76 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 25 25 25 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 0 292.9973999999999 AuxInfo=1/0/N:15,18,17,14,13,16,12,1,2,11,9,10,8,4,7,5,6,3/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,13.1,14.1,15.1,16.1,17.1/rA:25ClClOO1O1O1O1O1NNNCCC3CC3C3CHHHHHHH/rB:;;;;;;;;s5s6;;s10;s3s9s12;s4s11s12;s12;s7s9s11;s3s8;s1s2s17;s13;s15;s15;s15;s9;s11;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.071725 0.000000 3.349479 3.939267 0.000000 6.613581 7.544620 3.952566 0.000000 7.714961 8.604313 4.754752 3.249167 0.000000 6.564728 7.784959 4.184926 4.506062 2.280027 0.000000 7.429404 6.571050 4.247080 4.661986 4.509664 5.337268 0.000000 3.506768 3.130862 2.337484 6.154389 6.117568 4.972892 4.887600 0.000000 5.641770 5.485330 2.447043 4.110813 3.573448 3.469556 2.341369 3.073622 0.000000 6.579578 7.633670 3.794131 3.319827 1.277383 1.281925 4.535285 5.064467 2.966761 0.000000 6.572380 6.618153 3.314360 2.324989 3.186916 4.345772 2.338785 4.991374 2.368059 3.216330 0.000000 5.301165 6.363242 2.426305 2.466342 2.465515 2.438122 4.174485 4.213607 2.467762 1.589628 2.482628 0.000000 4.604612 5.183136 1.523644 3.693298 3.466389 2.845101 3.643970 2.743368 1.433807 2.474733 2.787485 1.544841 0.000000 6.090457 6.783512 3.061509 1.252603 2.679141 3.704433 3.650972 5.092536 2.862802 2.527305 1.399246 1.549342 2.558693 0.000000 4.786084 6.557545 2.849738 2.868457 3.440054 2.961475 5.638305 4.725108 3.835784 2.516267 3.782053 1.532239 2.576686 2.555101 0.000000 6.505366 6.115190 3.201348 3.660517 3.607918 4.305414 1.253160 4.219721 1.399639 3.450734 1.420098 2.929541 2.494728 2.532136 4.385730 0.000000 2.749610 2.786037 1.399633 5.342943 5.907108 5.006620 4.826391 1.242926 3.074853 4.873659 4.465759 3.697772 2.451730 4.419548 4.036026 4.008357 0.000000 1.875205 1.838413 2.369731 5.952954 7.121244 6.318870 5.888744 2.492018 4.440287 6.113895 5.378480 4.751974 3.780282 5.261947 4.771526 5.134446 1.528998 0.000000 4.541050 5.335562 2.131959 4.596188 3.814850 2.483545 4.426123 2.507893 2.086116 2.650198 3.823359 2.198426 1.102218 3.515514 2.872765 3.380929 2.588078 4.007546 0.000000 5.695797 7.551692 3.850049 2.603010 3.380625 3.364082 6.185723 5.813823 4.629552 2.783215 4.109985 2.168757 3.519898 2.734688 1.101328 4.960017 5.096402 5.746427 3.868696 0.000000 4.675380 6.685761 3.213622 3.932452 3.812447 2.634221 6.235048 4.624739 4.179185 2.704028 4.626882 2.175996 2.829191 3.508424 1.102440 4.995704 4.130297 4.941260 2.683468 1.804521 0.000000 3.987316 5.858892 2.478898 3.043574 4.378395 3.951746 5.832434 4.526995 4.110977 3.485691 3.978647 2.162699 2.827705 2.846504 1.100728 4.607985 3.613281 4.030387 3.241681 1.783640 1.796260 0.000000 5.852091 5.344804 2.979408 5.132595 4.327462 3.940399 2.548846 2.773272 1.022637 3.700808 3.287589 3.385346 2.124124 3.885014 4.666781 2.063853 3.160576 4.587383 2.366966 5.527097 4.848209 4.919764 0.000000 7.342660 7.219474 4.185126 2.542736 3.791688 5.255950 2.522147 5.869919 3.279710 4.067528 1.025595 3.417986 3.802361 2.077044 4.605516 2.074132 5.301911 6.074201 4.846205 4.780738 5.525382 4.736771 4.110493 0.000000 2.420199 2.419596 2.452945 5.423622 7.068435 6.584822 5.765265 3.328433 4.589718 6.178483 5.024015 4.682760 3.966943 4.896861 4.679717 5.011861 2.189004 1.095778 4.446800 5.532845 5.071818 3.812432 4.915940 5.591051 0.000000 C7H7Cl2N3O6 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 0 292.9973999999999 AuxInfo=1/0/N:15,18,17,14,13,16,12,1,2,11,9,10,8,4,7,5,6,3/E:(8,9)(16,17)/CRV:3.3,4.3,6.3,13.1,14.1,15.1,16.1,17.1/rA:25ClClOO1O1O1O1O1NNNCCC3CC3C3CHHHHHHH/rB:;;;;;;;;s5s6;;s10;s3s9s12;s4s11s12;s12;s7s9s11;s3s8;s1s2s17;s13;s15;s15;s15;s9;s11;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5572531 0.2013394 0.1795226 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= 8515 NPrTT= 43175 LenC2= 7358 LenP2D= 23886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.45D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1804.82334304002 -1804.73996110962 0.083381930404 -1803.24312955565 1.496831553971 -1804.53857010504 -1.295440549392 -1804.63351962446 -0.094949519422 -1805.35138859411 -0.717868969651 -1805.36010123840 -0.008712644283 -1805.40112517326 -0.041023934863 -1805.40859403828 -0.007468865018 -1805.40929780447 -0.000703766192 -1805.40947750352 -0.000179699053 -1805.40951811459 -0.000040611067 -1805.40954871014 -0.000030595550 -1805.40956113436 -0.000012424217 -1805.40971006342 -0.000148929061 -1805.40970813842 0.000001924995 -1805.40971029988 -0.000002161456 -1805.40971034448 -0.000000044603 -1805.40971081671 -0.000000472234 -1805.40971084671 -0.000000029996 -1805.40971084815 -0.000000001438 -1805.40971084848 -0.000000000334 -1805.40971084850 -0.000000000017 -1805.40971084845 0.000000000054 -1805.40971085 24 1.799222048287e+03 -7.573454503398e+03 2.312205294384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283710. IVT= 153760 IEndB= 153760 NGot= 939524096 MDV= 693937247 LenX= 693937247 LenY= 693892706 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= 22155 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250137696. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.31D-14 1.28D-09 XBig12= 2.79D+02 6.87D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.31D-14 1.28D-09 XBig12= 3.09D+02 7.45D+00. 75 vectors produced by pass 2 Test12= 1.31D-14 1.28D-09 XBig12= 8.16D-01 1.02D-01. 75 vectors produced by pass 3 Test12= 1.31D-14 1.28D-09 XBig12= 1.30D-03 3.44D-03. 72 vectors produced by pass 4 Test12= 1.31D-14 1.28D-09 XBig12= 5.51D-07 5.20D-05. 20 vectors produced by pass 5 Test12= 1.31D-14 1.28D-09 XBig12= 6.16D-11 9.03D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.28D-09 XBig12= 1.74D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 395 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.994 -1.711 145.909 -10.389 -5.533 111.802 239.592 -15.206 300.996 -56.051 -15.406 257.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1670.100S 2017-05-19T16:57:47.000+02:00 -100.74318 -100.74241 -18.86635 -18.84713 -18.84612 -18.82415 -18.79818 -18.78694 -14.24775 -14.08879 -14.08367 -10.09441 -10.08419 -10.06655 -10.06573 -10.06096 -10.03171 -9.93513 -9.22153 -9.22097 -7.04823 -7.04770 -7.03351 -7.03297 -7.03279 -7.03198 -1.15607 -1.07281 -1.02636 -1.00768 -1.00314 -0.99618 -0.92489 -0.88620 -0.85660 -0.81716 -0.78338 -0.71973 -0.68047 -0.66337 -0.64947 -0.63923 -0.57737 -0.55129 -0.54980 -0.52723 -0.51748 -0.51201 -0.49589 -0.48347 -0.47121 -0.46699 -0.44987 -0.44428 -0.43452 -0.41567 -0.41186 -0.40856 -0.39811 -0.39555 -0.38821 -0.37962 -0.36776 -0.33004 -0.31904 -0.31191 -0.30777 -0.29974 -0.29714 -0.29472 -0.28886 -0.28569 -0.28398 -0.27826 -0.27435 -0.25589 -0.16447 -0.13238 -0.11863 -0.08669 -0.04407 -0.02727 -0.00472 0.02115 0.04437 0.04892 0.05606 0.07212 0.07994 0.08691 0.09555 0.10145 0.11314 0.11597 0.13660 0.14379 0.14647 0.15758 0.16591 0.18678 0.19298 0.20649 0.21203 0.21944 0.22840 0.24718 0.25237 0.26153 0.27091 0.28091 0.28587 0.30227 0.31072 0.32761 0.33582 0.35074 0.36422 0.36839 0.37398 0.39594 0.40118 0.42847 0.44167 0.45084 0.46073 0.46799 0.48472 0.50095 0.50916 0.52367 0.55136 0.55593 0.56371 0.56733 0.57623 0.57947 0.60337 0.63796 0.64849 0.65283 0.66134 0.67804 0.68129 0.68867 0.70525 0.71487 0.72476 0.73273 0.74390 0.76150 0.77468 0.78184 0.80008 0.81097 0.81774 0.82504 0.84339 0.85549 0.86420 0.89201 0.90352 0.92357 0.93896 0.95810 0.97461 0.98854 1.02282 1.07413 1.08584 1.10585 1.11574 1.13906 1.21299 1.22586 1.24804 1.29213 1.40833 1.41645 1.57360 1.61088 1.62513 1.67801 1.69725 1.74409 5.83454 5.85464 5.85674 5.86144 5.87245 5.88208 8.57832 8.66265 22.30188 22.31926 22.39794 22.48331 22.49251 22.55843 22.60448 31.24339 31.42570 31.44230 41.41561 41.46454 41.47560 41.49434 41.50786 41.51005 217.45247 217.53764 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 25 Cl Cl O O O O O O N N N C C C C C C C H H H H H H H 0.055718 0.086143 -0.255712 -0.182723 -0.150299 -0.180079 -0.215703 -0.183008 -0.321527 0.104480 -0.380976 0.133436 -0.160287 0.194150 -0.692183 0.191873 0.470138 -0.713629 0.340569 0.266234 0.239821 0.257540 0.373443 0.371492 0.351088 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 17 18 Cl Cl O O O O O O N N N C C C C C C C 0.055718 0.086143 -0.255712 -0.182723 -0.150299 -0.180079 -0.215703 -0.183008 0.051916 0.104480 -0.009484 0.133436 0.180282 0.194150 0.071412 0.191873 0.470138 -0.362541 0.00000 7.55857563e-01 -4.80850013e-01 5.11796313e-01 1.46994304e+02 -1.71074904e+00 1.45908974e+02 -1.03892929e+01 -5.53280300e+00 1.11802185e+02 -6.3034 -5.4709 -0.0028 -0.0013 0.0004 4.0106 10.4542 32.1684 43.6263 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 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|A|A|A 9.3626 32.1365 43.6154 52.3321 61.0359 76.5389 126.6536 143.0379 163.5038 175.2746 182.4908 187.9229 206.4153 247.5895 278.5354 290.2202 295.4604 343.5340 349.3658 380.4159 443.3688 475.8746 529.6648 539.5312 585.5060 599.9576 634.9942 652.0214 674.1517 690.3137 708.7630 727.4357 739.7433 756.8067 761.1994 768.5776 805.4464 859.5477 907.0914 919.2259 973.0230 1073.2747 1078.7501 1128.0545 1152.8708 1191.3915 1199.1108 1217.8994 1247.7424 1256.3339 1306.4594 1341.6881 1380.8709 1389.7702 1394.5088 1422.3321 1437.4523 1460.2807 1470.7903 1653.4847 1661.4256 1685.9541 3019.3189 3085.8034 3126.5726 3131.2446 3147.2110 3520.2191 3550.4343 16.0673 11.6969 13.5348 12.4953 12.0467 10.5726 13.9580 7.0050 8.8266 7.3170 1.9251 2.1184 8.0049 9.1618 4.7786 4.1299 6.8701 10.5675 11.8641 9.2873 7.1023 9.4209 5.5352 8.3082 6.6435 5.3149 3.6541 1.7989 5.8602 2.9726 6.2553 6.2597 6.4698 4.9432 7.3477 2.1373 6.2920 5.5125 6.3076 2.8234 2.2744 2.5415 2.0268 2.1503 4.5537 1.0738 8.2729 2.4281 3.9364 1.8014 1.5441 3.5356 1.6993 1.8354 1.2497 3.3333 2.2199 1.0641 1.0728 8.9880 11.3074 5.4841 1.0351 1.0873 1.1018 1.1001 1.0886 1.0770 1.0781 0.0008 0.0071 0.0152 0.0202 0.0264 0.0365 0.1319 0.0844 0.1390 0.1324 0.0378 0.0441 0.2010 0.3309 0.2184 0.2050 0.3534 0.7348 0.8532 0.7919 0.8226 1.2570 0.9149 1.4249 1.3419 1.1272 0.8681 0.4506 1.5692 0.8346 1.8514 1.9516 2.0859 1.6681 2.5084 0.7439 2.4050 2.3996 3.0579 1.4056 1.2687 1.7249 1.3896 1.6122 3.5659 0.8980 7.0085 2.1220 3.6107 1.6752 1.5529 3.7498 1.9091 2.0887 1.4319 3.9730 2.7025 1.3369 1.3674 14.4782 18.3897 9.1842 5.5598 6.1001 6.3457 6.3553 6.3528 7.8636 8.0069 0.9574 0.5216 0.6254 0.7957 0.6239 1.5716 1.0787 2.7937 0.6344 5.4321 0.6168 0.3672 3.6707 3.7611 2.5879 2.3138 2.2742 0.7610 19.2734 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