Gaussian 09 GINC-KIMIK2110 CBGUSER 000030000 EM64L-G09RevD.01 1-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 188.9756999999999 0 1 AuxInfo=1/0/N:11,6,9,10,7,8,1,2,5,3,4/E:(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClClO1O1NCC3C3C3C3CHHHHH/rB:;;;;s5;s3s5;s4s5;s1s7;s2s8s9;s6;s6;s6;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12235.inp" -scrdir="/scratch/" chk=000030000.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 000030000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 6 6 6 7 8 9 11 11 11 9 10 7 8 6 7 8 11 12 13 9 10 10 14 15 16 1.6906 1.6904 1.2194 1.2194 1.4496 1.3728 1.3728 1.5193 1.0952 1.0952 1.4729 1.4728 1.3299 1.0951 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 5 11 11 12 3 3 5 4 4 5 1 1 7 2 2 8 6 6 6 14 14 15 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 8 8 11 12 13 12 13 13 5 9 9 5 10 10 7 10 10 8 9 9 14 15 16 15 16 16 124.7781 123.7139 111.5052 111.1818 108.7629 108.9291 109.5418 109.6031 108.7796 129.4316 124.9267 105.6416 129.2601 125.0933 105.6466 122.4569 128.9374 108.6056 122.4529 128.9489 108.5981 111.0577 111.0371 110.3882 107.7145 108.2633 108.2679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 12 12 12 13 13 13 3 3 5 5 4 4 5 5 1 1 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10 11 12 13 11 12 13 3 9 3 9 4 10 4 10 14 15 16 14 15 16 14 15 16 1 10 1 10 2 9 2 9 2 8 2 8 -90.0013 30.6961 149.1164 89.3409 -149.9617 -31.5414 0.0501 179.9425 -179.3618 0.5307 -0.0285 -179.9625 179.3908 -0.5432 -60.0233 59.8056 179.8873 179.739 -60.432 59.6497 60.4619 -179.7091 -59.6274 -0.3144 179.5977 179.7869 -0.301 0.2863 -179.6009 -179.7761 0.3367 0.0053 179.8829 -179.8994 -0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 3570 NPrTT= 17635 LenC2= 3250 LenP2D= 11090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.35D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00511 0.01035 0.01356 0.01550 0.01703 0.01947 0.02093 0.02439 0.04170 0.04368 0.05459 0.05599 0.05795 0.09381 0.12850 0.16000 0.16064 0.16159 0.18733 0.22158 0.24884 0.24992 0.24997 0.25000 0.25001 0.25474 0.27132 0.30826 0.33568 0.34059 0.34223 0.34234 0.34289 0.34403 0.34910 0.37060 0.39510 0.45276 0.49107 0.58029 0.90500 0.95670 RFO step: Lambda=-4.73088673D-06. 1 2 3 0.00228960 0.00000557 0.00000000 0.00000416 0.00000232 0.00000232 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 3.33899 3.33907 2.36243 2.36238 2.79275 2.68117 2.68140 2.91207 2.08590 2.08595 2.86533 2.86529 2.56927 2.08507 2.08509 2.08746 2.17148 2.17188 1.93945 1.96253 1.86796 1.86892 1.93233 1.93219 1.89696 2.20093 2.23962 1.84254 2.20084 2.23981 1.84245 2.12276 2.26032 1.90010 2.12287 2.26014 1.90018 1.93731 1.93737 1.91402 1.90092 1.88638 1.88640 -1.56055 0.56502 2.59661 1.54916 -2.60846 -0.57687 -0.03222 3.12288 3.13757 0.00948 0.03197 -3.12291 -3.13782 -0.00951 -1.05901 1.05784 3.14104 3.13564 -1.03070 1.05250 1.03065 -3.13570 -1.05249 0.00692 -3.13331 3.13460 -0.00563 -0.00653 3.13363 -3.13444 0.00572 -0.00013 -3.14014 3.13996 -0.00005 -0.00056 -0.00056 -0.00024 -0.00021 -0.00046 -0.00010 -0.00018 0.00007 0.00001 0.00000 0.00004 0.00007 0.00041 0.00011 0.00011 -0.00003 -0.00005 -0.00009 0.00014 0.00004 -0.00004 -0.00005 0.00001 0.00002 0.00001 0.00014 -0.00014 0.00001 0.00015 -0.00017 0.00002 0.00008 0.00000 -0.00008 0.00008 0.00001 -0.00009 0.00005 0.00004 0.00003 -0.00006 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00011 -0.00021 0.00009 -0.00023 -0.00010 0.00021 -0.00009 0.00022 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00018 -0.00019 0.00015 0.00014 0.00018 0.00019 -0.00015 -0.00013 0.00000 -0.00002 0.00002 0.00000 -0.00210 -0.00211 0.00041 0.00042 -0.00078 -0.00067 -0.00043 0.00029 0.00016 0.00015 0.00111 0.00100 0.00115 0.00029 0.00029 0.00004 0.00022 -0.00031 0.00017 0.00039 0.00009 -0.00002 -0.00018 -0.00017 -0.00011 0.00023 -0.00055 0.00037 0.00010 -0.00046 0.00040 0.00015 0.00026 -0.00042 0.00022 0.00027 -0.00049 -0.00001 -0.00002 -0.00011 -0.00009 0.00012 0.00014 -0.00211 -0.00203 -0.00211 0.00164 0.00172 0.00163 0.00439 -0.00250 0.00108 -0.00580 -0.00420 0.00243 -0.00089 0.00574 0.00006 -0.00008 0.00000 -0.00019 -0.00034 -0.00026 0.00017 0.00003 0.00011 -0.00326 -0.00356 0.00383 0.00353 0.00308 0.00346 -0.00375 -0.00337 0.00000 -0.00043 0.00032 -0.00010 -0.00032 -0.00032 -0.00062 -0.00060 -0.00056 -0.00006 -0.00030 -0.00005 -0.00013 -0.00016 -0.00079 -0.00067 -0.00026 0.00002 0.00001 -0.00018 -0.00016 -0.00003 0.00014 -0.00042 -0.00007 -0.00014 0.00022 0.00025 0.00014 0.00051 -0.00031 -0.00019 0.00062 -0.00042 -0.00019 0.00015 -0.00026 0.00011 0.00011 -0.00024 0.00012 0.00029 0.00027 0.00031 -0.00054 -0.00017 -0.00018 0.00154 0.00151 0.00158 -0.00101 -0.00104 -0.00097 -0.00069 -0.00135 0.00156 0.00091 0.00059 0.00138 -0.00167 -0.00087 0.00025 -0.00005 0.00009 0.00047 0.00016 0.00030 -0.00003 -0.00034 -0.00020 -0.00129 -0.00126 -0.00061 -0.00058 0.00138 0.00131 0.00056 0.00049 0.00001 0.00009 -0.00002 0.00005 -0.00242 -0.00243 -0.00021 -0.00019 -0.00134 -0.00073 -0.00073 0.00024 0.00003 -0.00001 0.00032 0.00033 0.00089 0.00031 0.00030 -0.00014 0.00006 -0.00034 0.00031 -0.00003 0.00003 -0.00016 0.00004 0.00008 0.00004 0.00074 -0.00085 0.00018 0.00072 -0.00087 0.00022 0.00031 0.00000 -0.00031 0.00033 0.00004 -0.00037 0.00028 0.00024 0.00019 -0.00064 -0.00005 -0.00004 -0.00056 -0.00051 -0.00054 0.00063 0.00068 0.00066 0.00369 -0.00385 0.00265 -0.00489 -0.00360 0.00381 -0.00255 0.00487 0.00032 -0.00014 0.00008 0.00028 -0.00018 0.00004 0.00015 -0.00031 -0.00009 -0.00456 -0.00482 0.00322 0.00295 0.00446 0.00477 -0.00319 -0.00288 0.00001 -0.00034 0.00030 -0.00005 3.33657 3.33664 2.36223 2.36219 2.79141 2.68044 2.68067 2.91231 2.08593 2.08593 2.86565 2.86562 2.57016 2.08538 2.08539 2.08733 2.17154 2.17154 1.93976 1.96250 1.86799 1.86875 1.93238 1.93227 1.89700 2.20168 2.23877 1.84272 2.20156 2.23893 1.84267 2.12307 2.26032 1.89980 2.12320 2.26018 1.89981 1.93759 1.93761 1.91421 1.90029 1.88632 1.88635 -1.56111 0.56451 2.59607 1.54979 -2.60778 -0.57622 -0.02853 3.11904 3.14021 0.00459 0.02837 -3.11909 -3.14037 -0.00465 -1.05869 1.05770 3.14113 3.13592 -1.03088 1.05255 1.03079 -3.13600 -1.05258 0.00236 -3.13813 3.13781 -0.00268 -0.00207 3.13840 -3.13763 0.00284 -0.00012 -3.14048 3.14026 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000561 0.000152 0.007806 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.641632e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 6 6 6 7 8 9 11 11 11 9 10 7 8 6 7 8 11 12 13 9 10 10 14 15 16 1.7669 1.767 1.2501 1.2501 1.4779 1.4188 1.4189 1.541 1.1038 1.1038 1.5163 1.5162 1.3596 1.1034 1.1034 1.1046 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 6 7 5 5 5 11 11 12 3 3 5 4 4 5 1 1 7 2 2 8 6 6 6 14 14 15 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 7 8 8 11 12 13 12 13 13 5 9 9 5 10 10 7 10 10 8 9 9 14 15 16 15 16 16 124.4166 124.4397 111.1224 112.4448 107.0263 107.081 110.7146 110.7063 108.6877 126.1042 128.3208 105.5698 126.0988 128.3314 105.5648 121.6253 129.5068 108.8678 121.6312 129.4965 108.8722 110.9996 111.0033 109.6655 108.915 108.0815 108.0827 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 12 12 12 13 13 13 3 3 5 5 4 4 5 5 1 1 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 11 12 13 11 12 13 3 9 3 9 4 10 4 10 14 15 16 14 15 16 14 15 16 1 10 1 10 2 9 2 9 2 8 2 -89.4127 32.3732 148.7747 88.7602 -149.4539 -33.0525 -1.8461 178.9281 179.7693 0.5434 1.8319 -178.9293 -179.7839 -0.5451 -60.6766 60.6095 179.9684 179.6591 -59.0548 60.304 59.0518 -179.6622 -60.3033 0.3963 -179.5256 179.5991 -0.3228 -0.3742 179.5436 -179.5901 0.3278 -0.0075 -179.9169 179.9063 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 188.9756999999999 AuxInfo=1/0/N:11,6,9,10,7,8,1,2,5,3,4/E:(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClClO1O1NCC3C3C3C3CHHHHH/rB:;;;;s5;s3s5;s4s5;s1s7;s2s8s9;s6;s6;s6;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.454970 0.000000 3.107672 5.058065 0.000000 5.059312 3.110643 4.608859 0.000000 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0.00216 0.10872 0.02694 -0.66457 0.07415 0.58444 -0.00114 0.17631 0.24125 0.01085 0.00325 -0.00506 -0.88609 -0.08900 -0.01491 -0.35556 -0.48500 0.29442 -0.01089 -0.55328 -0.00487 -0.30424 0.00853 -0.32047 0.02407 0.00613 0.22207 -0.98685 0.01417 -0.09595 0.63872 0.00292 -0.66614 -0.04316 0.18541 0.65305 -0.01173 2.56819 -0.01517 -0.10723 0.00496 0.36861 0.09570 0.07324 -0.00242 -0.02199 -0.00075 -0.00022 -0.03030 0.00033 -0.00017 -0.04135 -0.00035 -0.06889 -0.00047 0.00775 -0.07069 -0.13363 0.00004 0.01454 0.00973 0.00003 -0.00787 -0.00007 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22401 0.97489 1.00871 1.10341 0.89844 1.79079 1.79600 1.80150 0.22747 0.22696 0.22716 0.78102 0.84832 0.91025 0.65301 0.74783 0.91370 0.74383 1.22401 0.97489 1.00871 1.10338 0.89841 1.79123 1.79556 1.80150 0.22743 0.22699 0.22716 0.78664 0.84275 0.91027 0.66131 0.73944 0.91377 1.13250 0.85915 0.97994 0.84042 1.31430 1.08282 0.99139 0.40643 0.20846 0.34424 1.13250 0.85915 0.97987 0.84034 1.31132 1.08583 0.99155 0.40365 0.21120 0.34448 1.15910 0.83100 0.83003 0.65049 0.99970 0.98339 1.15903 0.10513 0.00474 0.42387 1.17424 0.81430 0.73615 0.61155 0.74533 0.99310 0.93161 0.04216 0.17384 0.11400 1.17439 0.81404 0.79753 0.10220 0.90646 0.88070 0.76704 0.07914 0.07223 0.15092 1.17439 0.81403 0.79758 0.10293 0.90763 0.87985 0.76672 0.07347 0.07296 0.15125 1.17424 0.81389 0.74504 0.63516 0.87108 0.92052 0.85572 0.05490 -0.06535 0.23875 1.17424 0.81389 0.74493 0.63576 0.87318 0.91842 0.85571 0.05827 -0.06937 0.23857 1.17420 0.81437 0.72745 0.66916 0.91848 0.94063 0.87487 0.19272 0.23075 0.13030 0.51360 0.24078 0.51345 0.24043 0.51302 0.24638 0.51305 0.24730 0.51247 0.25667 1.1285 0.0062 0.0113 1.1286 -68.8310 -91.2980 -74.3230 -0.1775 -0.4825 0.0138 9.3196 -13.1473 3.8277 -0.1775 -0.4825 0.0138 96.5227 -0.2654 -13.0619 14.9958 -0.5717 -5.5309 28.9344 -0.2887 -0.5728 0.0485 -1719.7530 -1095.0021 -146.9894 1.3186 -0.2074 -0.1991 0.0462 9.3046 -0.1357 -449.1028 -325.9954 -183.9729 0.0104 2.3543 0.4771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:11,6,9,10,7,8,1,2,5,3,4/E:(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClClO1O1NCC3C3C3C3CHHHHH/rB:;;;;s5;s3s5;s4s5;s1s7;s2s8s9;s6;s6;s6;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.607499 0.000000 3.260294 5.251423 0.000000 5.251515 3.260623 4.697808 0.000000 4.027012 4.027124 2.380389 2.380417 0.000000 5.388912 5.389265 2.998281 2.998750 1.477861 0.000000 2.868925 4.083355 1.250146 3.543618 1.418814 2.562688 0.000000 4.083392 2.869025 3.543690 1.250115 1.418938 2.563069 2.340381 0.000000 1.766919 2.833124 2.492522 3.549670 2.338156 3.776516 1.516268 2.341179 0.000000 2.833205 1.766959 3.549613 2.492585 2.338157 3.776627 2.341133 1.516246 1.359598 0.000000 6.104347 6.100030 3.685246 3.675326 2.509529 1.540999 3.404478 3.399280 4.572735 4.570465 0.000000 5.509254 6.070551 2.681135 3.956128 2.087531 1.103811 2.678207 3.374779 4.086417 4.375824 2.190066 0.000000 6.069381 5.513185 3.952129 2.688575 2.088262 1.103835 3.372879 2.682640 4.375800 4.088901 2.189980 1.793778 0.000000 6.299971 5.756216 4.367006 3.244832 2.793183 2.193341 3.831160 3.228541 4.710368 4.440268 1.103371 3.109375 2.539051 0.000000 5.761826 6.292698 3.260665 4.354376 2.792730 2.193396 3.235838 3.823736 4.442650 4.706171 1.103381 2.539245 3.109365 1.795600 0.000000 7.129940 7.126839 4.478298 4.471289 3.453235 2.177295 4.357418 4.353968 5.610307 5.608725 1.104639 2.527553 2.527436 1.787240 1.787261 0.000000 1.0615850 0.6651020 0.4260203 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= 131 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3570 NPrTT= 17635 LenC2= 3222 LenP2D= 10960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1355.96692556180 -1355.81554474229 0.151380819514 -1356.15829203305 -0.342747290762 -1356.19095406611 -0.032662033061 -1356.22220423098 -0.031250164871 -1356.22388920811 -0.001684977130 -1356.22398258251 -0.000093374393 -1356.22401501407 -0.000032431559 -1356.22401580959 -0.000000795528 -1356.22408763597 -0.000071826376 -1356.22408784697 -0.000000210996 -1356.22408777480 0.000000072169 -1356.22408786608 -0.000000091280 -1356.22408786987 -0.000000003791 -1356.22408787009 -0.000000000223 -1356.22408787011 -0.000000000025 -1356.22408787015 -0.000000000036 -1356.22408787014 0.000000000012 -1356.22408787 18 1.352838163501e+03 -4.788001680693e+03 1.287706334830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760168. IVT= 75974 IEndB= 75974 NGot= 2818572288 MDV= 2775097729 LenX= 2775097729 LenY= 2775078792 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.44002463e-01 2.43892263e-03 4.43276495e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 6 6 6 6 6 6 1 1 1 1 1 -0.030599876 -0.026461906 0.004212213 -0.030243495 0.027145197 0.004180753 0.024566869 -0.047584936 -0.003647492 0.025176649 0.047103977 -0.003664815 0.036470487 0.000745557 -0.010331868 0.011113942 -0.001405514 -0.000957991 -0.021862624 0.005743764 0.003426219 -0.023038990 -0.005705921 0.003537453 0.000618614 -0.000163423 -0.000120737 0.000681328 0.000527493 -0.000085054 0.003229104 0.000112051 0.007742271 -0.000699712 -0.004243438 -0.004702926 -0.001033566 0.004174449 -0.004624977 -0.000354087 0.005500211 0.002654374 -0.000375195 -0.005489248 0.002755980 0.006350553 0.000001688 -0.000373402 0.047584936 0.015811899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1356.24198503142 -1356.24206078236 -0.000075750940 -1356.24205865443 0.000002127935 -1356.24206182885 -0.000003174421 -1356.24206199052 -0.000000161671 -1356.24206208520 -0.000000094677 -1356.24206208955 -0.000000004358 -1356.24206209117 -0.000000001613 -1356.24206209123 -0.000000000061 -1356.24206209124 -0.000000000015 -1356.24206209122 0.000000000026 -1356.24206209 11 1.351744968391e+03 -4.739539319399e+03 1.264205699566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760168. IVT= 75974 IEndB= 75974 NGot= 2818572288 MDV= 2775097729 LenX= 2775097729 LenY= 2775078792 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= 9316 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.751441 -100.751435 -18.798744 -18.798731 -14.079759 -10.058017 -10.057983 -10.014680 -10.014186 -9.962645 -9.906283 -9.229997 -9.229969 -7.056363 -7.056357 -7.042159 -7.042152 -7.040763 -7.040755 -1.017045 -0.999580 -0.917397 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74386 1.22398 0.97526 1.00893 1.10460 0.90987 1.79021 1.79488 1.80175 0.22784 0.22734 0.22736 0.76899 0.83012 0.91077 0.68450 0.76234 0.92851 0.74386 1.22398 0.97526 1.00893 1.10460 0.90987 1.79051 1.79457 1.80177 0.22782 0.22737 0.22736 0.77288 0.82608 0.91091 0.68981 0.75689 0.92870 1.13257 0.85908 0.98417 0.85312 1.29190 1.07652 0.99113 0.40289 0.22739 0.35259 1.13257 0.85908 0.98416 0.85315 1.28966 1.07892 0.99099 0.40101 0.22922 0.35251 1.15924 0.83097 0.82871 0.69711 0.97683 0.95628 1.14672 0.12739 0.05138 0.43736 1.17431 0.81431 0.73683 0.62732 0.72523 0.98739 0.92375 0.04290 0.16907 0.11822 1.17453 0.81409 0.79622 0.17796 0.88182 0.85872 0.74894 0.06563 0.06404 0.15987 1.17453 0.81409 0.79621 0.17809 0.88242 0.85808 0.74896 0.06455 0.06464 0.15982 1.17441 0.81395 0.74132 0.68204 0.83502 0.89142 0.83705 0.04019 -0.09005 0.24123 1.17441 0.81395 0.74131 0.68213 0.83647 0.88989 0.83712 0.04177 -0.09172 0.24131 1.17424 0.81440 0.72691 0.67922 0.90916 0.93671 0.86729 0.18767 0.23009 0.13301 0.50975 0.24620 0.50979 0.24623 0.50925 0.25279 0.50926 0.25320 0.50819 0.26394 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C C C H H H H H 0.078879 0.078848 -0.171363 -0.171273 -0.211974 -0.319345 0.258168 0.258597 -0.166596 -0.166651 -0.658688 0.244047 0.243983 0.237955 0.237543 0.227870 0.00000 4.51865114e-01 -2.45259029e-03 3.83571674e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1485 -0.0062 0.0975 1.1527 -68.8772 -91.4174 -75.0094 -0.1450 -0.3446 0.0270 9.5575 -12.9827 3.4253 -0.1450 -0.3446 0.0270 106.4143 -0.8099 -12.4544 16.6556 -0.6188 -4.7517 32.3372 -0.3716 0.2714 0.0610 -1835.3107 -1158.4122 -151.1578 2.3529 0.7050 1.3586 0.6964 9.3297 0.3647 -476.2200 -347.6818 -195.3952 0.1734 2.5036 0.8947 0 -1356.2420621 3.684E-9 3.385E-4 7.1057443,-9.652339,2.5465947,-0.107826,-0.2561682,0.0200418 C01 [X(C6H5Cl2N1O2)] 0.4518651 -0.0024526 0.0383572 @ 0.000412193 0.000368728 -0.000050895 0.000412118 -0.000376876 -0.000050255 -0.000145742 0.000184476 0.000334274 -0.000157209 -0.000151781 0.000326221 0.000159795 0.000045127 0.000415509 -0.000376016 0.000013633 0.000120393 0.000298021 -0.000074081 -0.000915407 0.000394612 -0.000016363 -0.000904364 -0.000443878 -0.000869487 0.000356767 -0.000485488 0.000879654 0.000346561 0.000107344 -0.000002527 -0.000184761 -0.000044803 -0.000014840 -0.000016196 -0.000063068 0.000011106 -0.000007068 -0.000019439 0.000063714 0.000103798 -0.000021396 -0.000062146 0.000100794 -0.000027043 0.000001663 0.000024629 188.9756999999999 AuxInfo=1/0/N:11,6,9,10,7,8,1,2,5,3,4/E:(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClClO1O1NCC3C3C3C3CHHHHH/rB:;;;;s5;s3s5;s4s5;s1s7;s2s8s9;s6;s6;s6;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000030000 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.9756999999999 0 1 AuxInfo=1/0/N:11,6,9,10,7,8,1,2,5,3,4/E:(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClClO1O1NCC3C3C3C3CHHHHH/rB:;;;;s5;s3s5;s4s5;s1s7;s2s8s9;s6;s6;s6;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27146.inp" -scrdir="/scratch/" chk=000030000-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000921 0.000338 0.019285 0.007281 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.069684e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.3466176763 136 308 136 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:11,6,9,10,7,8,1,2,5,3,4/E:(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClClO1O1NCC3C3C3C3CHHHHH/rB:;;;;s5;s3s5;s4s5;s1s7;s2s8s9;s6;s6;s6;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.607499 0.000000 3.260294 5.251423 0.000000 5.251515 3.260623 4.697807 0.000000 4.027012 4.027125 2.380388 2.380417 0.000000 5.388912 5.389266 2.998281 2.998751 1.477862 0.000000 2.868926 4.083356 1.250145 3.543618 1.418814 2.562688 0.000000 4.083392 2.869025 3.543690 1.250114 1.418938 2.563069 2.340381 0.000000 1.766919 2.833125 2.492521 3.549670 2.338156 3.776516 1.516268 2.341180 0.000000 2.833206 1.766960 3.549612 2.492584 2.338157 3.776626 2.341133 1.516246 1.359599 0.000000 6.104347 6.100030 3.685245 3.675326 2.509528 1.540999 3.404477 3.399279 4.572734 4.570464 0.000000 5.509254 6.070551 2.681135 3.956128 2.087530 1.103811 2.678206 3.374779 4.086417 4.375824 2.190066 0.000000 6.069382 5.513186 3.952129 2.688576 2.088263 1.103836 3.372879 2.682641 4.375800 4.088901 2.189979 1.793778 0.000000 6.299971 5.756217 4.367006 3.244833 2.793183 2.193340 3.831160 3.228541 4.710368 4.440268 1.103371 3.109375 2.539051 0.000000 5.761826 6.292698 3.260665 4.354376 2.792731 2.193396 3.235838 3.823736 4.442650 4.706171 1.103381 2.539246 3.109365 1.795599 0.000000 7.129940 7.126839 4.478298 4.471290 3.453236 2.177295 4.357418 4.353969 5.610307 5.608725 1.104639 2.527553 2.527436 1.787240 1.787261 0.000000 C6H5Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.9756999999999 AuxInfo=1/0/N:11,6,9,10,7,8,1,2,5,3,4/E:(3,4)(5,6)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,10.1,11.1/rA:16ClClO1O1NCC3C3C3C3CHHHHH/rB:;;;;s5;s3s5;s4s5;s1s7;s2s8s9;s6;s6;s6;s11;s11;s11;/rC:;;;;;;;;;;;;;;;; 1.0615851 0.6651020 0.4260203 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= 3570 NPrTT= 17635 LenC2= 3222 LenP2D= 10960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.69D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1355.97980028988 -1355.56700909799 0.412791191884 -1355.98832809998 -0.421319001985 -1356.23368319730 -0.245355097319 -1356.23901811324 -0.005334915937 -1356.24144312538 -0.002425012145 -1356.24180623954 -0.000363114162 -1356.24187741340 -0.000071173860 -1356.24190871875 -0.000031305351 -1356.24191572410 -0.000007005343 -1356.24205884561 -0.000143121510 -1356.24205904014 -0.000000194538 -1356.24205890438 0.000000135765 -1356.24205906970 -0.000000165319 -1356.24205907722 -0.000000007522 -1356.24205907738 -0.000000000156 -1356.24205907755 -0.000000000172 -1356.24205907758 -0.000000000033 -1356.24205907756 0.000000000024 -1356.24205908 19 1.351744975293e+03 -4.739539379900e+03 1.264205727854e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760388. IVT= 76194 IEndB= 76194 NGot= 2818572288 MDV= 2775097509 LenX= 2775097509 LenY= 2775078572 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= 9316 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 2818571988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689229. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 8.36D-15 1.96D-09 XBig12= 5.42D+02 1.94D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.36D-15 1.96D-09 XBig12= 2.72D+02 3.87D+00. 48 vectors produced by pass 2 Test12= 8.36D-15 1.96D-09 XBig12= 1.70D+00 4.39D-01. 48 vectors produced by pass 3 Test12= 8.36D-15 1.96D-09 XBig12= 6.09D-03 1.72D-02. 39 vectors produced by pass 4 Test12= 8.36D-15 1.96D-09 XBig12= 1.38D-06 1.60D-04. 11 vectors produced by pass 5 Test12= 8.36D-15 1.96D-09 XBig12= 2.54D-10 2.51D-06. 2 vectors produced by pass 6 Test12= 8.36D-15 1.96D-09 XBig12= 8.78D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 244 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.852 0.050 125.637 -3.787 -0.012 48.455 175.146 0.308 365.347 -11.583 -0.077 70.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT340.800S Mon May 1 23:05:05 2017 -100.75144 -100.75143 -18.79874 -18.79873 -14.07976 -10.05802 -10.05798 -10.01468 -10.01418 -9.96264 -9.90628 -9.23000 -9.22997 -7.05636 -7.05636 -7.04216 -7.04215 -7.04076 -7.04075 -1.01705 -0.99958 -0.91740 -0.85560 -0.82132 -0.76439 -0.69456 -0.64339 -0.60736 -0.56540 -0.53230 -0.47659 -0.46091 -0.44336 -0.43938 -0.41499 -0.41120 -0.39705 -0.38486 -0.38479 -0.35558 -0.34961 -0.33065 -0.32708 -0.31226 -0.30687 -0.27513 -0.27038 -0.25253 -0.25130 -0.15503 -0.06161 -0.02421 -0.01696 -0.00980 0.07776 0.07952 0.09027 0.12135 0.12970 0.14059 0.14960 0.16509 0.16766 0.18309 0.21129 0.22899 0.22928 0.23908 0.24090 0.26871 0.26875 0.28100 0.31470 0.32167 0.32212 0.34338 0.36482 0.39148 0.40766 0.40810 0.41357 0.42105 0.45119 0.48323 0.48365 0.51896 0.52176 0.58078 0.59406 0.65134 0.65880 0.66396 0.67918 0.69934 0.70520 0.74485 0.75606 0.76379 0.77749 0.82899 0.84357 0.86718 0.87554 0.90759 0.96120 0.99385 0.99498 1.04238 1.07279 1.07568 1.13328 1.15725 1.19347 1.23679 1.43055 1.63850 1.67299 5.82630 5.83438 5.84667 5.85699 5.86973 5.88343 8.77827 8.88563 22.22272 22.45651 22.46025 22.49722 22.60234 22.65455 31.46001 41.49979 41.51402 217.68133 217.80910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N C C C C C C H H H H H 0.078880 0.078846 -0.171363 -0.171273 -0.211979 -0.319353 0.258172 0.258598 -0.166598 -0.166646 -0.658670 0.244049 0.243981 0.237950 0.237539 0.227867 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O N C C C C C C 0.078880 0.078846 -0.171363 -0.171273 -0.211979 0.168677 0.258172 0.258598 -0.166598 -0.166646 0.044686 0.00000 4.51355536e-01 -1.31842053e-04 4.39352918e-02 1.13852124e+02 4.96359574e-02 1.25636876e+02 -3.78668666e+00 -1.19447443e-02 4.84547099e+01 -4.4368 -3.9616 -0.0023 -0.0011 -0.0008 9.2799 29.5272 78.6995 94.9401 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 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 28.4532 78.6866 94.9365 146.4009 151.9628 180.2349 220.7826 221.5488 279.6019 323.7404 365.4880 383.2191 447.6635 479.5342 592.9858 694.7674 721.1294 730.7705 783.5825 803.9840 835.4655 976.0573 1008.0589 1086.0597 1111.9093 1140.7865 1194.6345 1329.6891 1330.1310 1365.2960 1396.1791 1456.9623 1472.1271 1481.3501 1610.6740 1632.9838 1685.3785 2996.5364 3028.2273 3083.8342 3095.5208 3111.2551 2.5516 4.7514 21.0615 13.3216 11.9934 1.7001 8.8269 3.6570 1.8185 15.2587 6.2392 20.4570 12.3621 4.4308 10.4010 4.0585 10.9587 12.0743 1.5458 5.0242 6.3866 2.6078 2.6739 2.8103 3.8314 11.3453 2.1349 2.6025 1.5211 1.5426 1.2242 1.0976 1.0411 1.0521 12.0216 12.5731 11.8021 1.0356 1.0599 1.1036 1.0990 1.1038 0.0012 0.0173 0.1118 0.1682 0.1632 0.0325 0.2535 0.1058 0.0838 0.9422 0.4911 1.7701 1.4596 0.6003 2.1548 1.1542 3.3577 3.7990 0.5592 1.9134 2.6265 1.4638 1.6009 1.9530 2.7909 8.6991 1.7952 2.7111 1.5856 1.6942 1.4060 1.3728 1.3294 1.3602 18.3750 19.7540 19.7517 5.4790 5.7264 6.1838 6.2044 6.2951 0.0388 2.5276 0.0000 2.1659 2.8886 0.5655 0.4727 0.3560 1.2885 5.2598 10.6892 0.0037 0.0001 17.2730 0.0587 0.0510 22.7546 0.0304 0.7640 31.8723 74.2351 0.6953 45.7101 8.7888 1.2590 86.3030 5.9791 188.7459 68.4011 46.4289 11.4114 29.0890 22.7426 9.3901 113.7134 442.7711 7.5788 17.1171 16.9427 0.6633 33.3046 15.8222 17 17 8 8 7 6 6 6 6 6 6 1 1 1 1 1 0.04 -0.01 0.03 -0.04 -0.01 -0.03 0.05 0.05 0.04 -0.05 0.05 -0.04 0.00 0.06 0.00 0.00 0.08 0.00 0.02 0.04 0.02 -0.02 0.04 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.30 0.00 0.00 0.24 -0.25 0.00 0.24 0.25 0.00 -0.47 0.26 0.00 -0.47 -0.25 0.00 -0.25 0.00 0.04 0.00 0.09 0.04 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.15 0.03 0.00 0.10 0.01 0.00 -0.14 0.01 0.00 -0.14 0.02 0.00 -0.06 0.02 0.00 -0.06 -0.25 0.00 0.25 0.14 0.00 0.15 0.14 0.00 0.15 -0.37 0.00 0.20 -0.37 0.00 0.20 -0.21 0.00 0.49 0.05 0.00 0.37 -0.05 0.00 -0.37 -0.07 0.00 -0.56 0.07 0.00 0.56 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.19 0.02 0.00 0.19 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.15 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