Gaussian 09 GINC-KIMIK2019 CBGUSER 000241712 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.96099999999996 0 1 AuxInfo=1/0/N:9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:16ClClO1O1NNC3C3CCHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s7;s2s8;s5;s6;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13849.inp" -scrdir="/scratch/" chk=000241712.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000241712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 9 10 7 8 6 7 11 8 12 9 10 13 14 15 16 1.7688 1.7688 1.2124 1.2124 1.4072 1.4264 1.0346 1.4264 1.0346 1.5147 1.5147 1.1114 1.1145 1.1145 1.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 3 3 5 4 4 6 1 1 1 7 7 13 2 2 2 8 8 15 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 11 11 8 12 12 5 9 9 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 118.2154 111.988 119.7574 118.212 111.9865 119.7536 121.1159 123.2745 115.0416 121.1162 123.2726 115.0418 111.0685 109.2164 108.7792 111.0081 109.4278 107.2386 111.0714 108.7788 109.217 109.4277 111.0057 107.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 6 6 11 11 5 5 12 12 3 3 3 5 5 5 4 4 4 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 12 8 12 3 9 3 9 4 10 4 10 1 13 14 1 13 14 2 15 16 2 15 16 -92.2564 53.2252 53.2396 -161.2789 -14.0078 174.361 -156.7757 31.593 -14.0163 174.3634 -156.7695 31.6103 134.9175 -103.3624 14.806 -53.6536 68.0664 -173.7652 134.9476 14.8346 -103.3311 -53.6346 -173.7476 68.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 73 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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= 3240 NPrTT= 15802 LenC2= 2919 LenP2D= 9780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.07D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00573 0.00677 0.01259 0.01274 0.01338 0.02042 0.03136 0.03486 0.06868 0.06990 0.07456 0.07582 0.12432 0.15636 0.15952 0.16003 0.16061 0.16299 0.18815 0.22002 0.22120 0.22874 0.24846 0.24999 0.25956 0.27144 0.27731 0.28749 0.31331 0.32121 0.32145 0.32227 0.32462 0.32865 0.41516 0.41948 0.42090 0.43974 0.46240 0.81612 0.98833 RFO step: Lambda=-1.69857753D-07. 1 2 3 0.00203122 0.00000216 0.00000000 0.00000110 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.56832 3.56829 2.40570 2.40571 2.64003 2.58860 1.94234 2.58860 1.94235 2.87493 2.87494 2.07835 2.07845 2.07847 2.07834 2.06976 2.01623 2.19720 2.06976 2.01623 2.19720 2.13246 2.09054 2.06018 2.13244 2.09054 2.06020 1.99939 1.85774 1.85723 1.91364 1.91351 1.92048 1.99946 1.85734 1.85760 1.91360 1.91353 1.92044 -3.14090 0.00157 0.00089 -3.13982 -0.00211 3.13981 3.13926 -0.00200 -0.00116 3.14099 3.13945 -0.00159 3.14108 -1.05522 1.05494 -0.00084 2.08605 -2.08698 -3.13965 1.05714 -1.05297 0.00141 -2.08499 2.08809 0.00001 0.00001 -0.00005 -0.00006 -0.00007 0.00007 -0.00002 0.00007 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00001 0.00005 -0.00006 0.00003 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 0.00005 0.00006 0.00004 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00006 0.00004 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00013 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00009 -0.00012 0.00004 0.00010 -0.00014 -0.00002 0.00005 -0.00004 0.00008 0.00008 -0.00017 0.00009 0.00000 -0.00004 -0.00004 -0.00010 0.00011 -0.00007 0.00001 0.00005 -0.00008 -0.00006 0.00015 0.00064 0.00109 0.00118 0.00164 0.00099 0.00084 0.00038 0.00024 0.00038 0.00039 -0.00012 -0.00012 0.00088 0.00090 0.00094 0.00102 0.00104 0.00109 0.00076 0.00085 0.00075 0.00076 0.00084 0.00074 -0.00016 -0.00013 -0.00011 -0.00014 -0.00017 0.00011 -0.00004 0.00012 -0.00003 -0.00019 -0.00006 0.00007 -0.00003 -0.00003 0.00006 -0.00003 -0.00018 0.00021 -0.00005 -0.00019 0.00025 0.00001 0.00008 -0.00009 -0.00012 0.00003 0.00009 -0.00005 -0.00026 0.00018 0.00017 0.00019 -0.00026 0.00015 0.00004 -0.00026 0.00023 0.00012 -0.00031 -0.00202 -0.00254 -0.00232 -0.00283 0.00194 0.00181 0.00227 0.00214 0.00118 0.00030 0.00175 0.00087 -0.00131 -0.00155 -0.00165 -0.00118 -0.00142 -0.00152 -0.00175 -0.00207 -0.00190 -0.00090 -0.00121 -0.00104 -0.00010 -0.00009 -0.00009 -0.00010 -0.00013 0.00011 -0.00004 0.00011 -0.00004 -0.00006 -0.00003 0.00005 -0.00005 -0.00004 0.00004 -0.00001 -0.00009 0.00009 -0.00001 -0.00009 0.00011 0.00000 0.00013 -0.00013 -0.00004 0.00011 -0.00007 0.00004 -0.00026 0.00014 0.00013 0.00009 -0.00016 0.00008 0.00005 -0.00021 0.00015 0.00006 -0.00016 -0.00138 -0.00144 -0.00114 -0.00120 0.00292 0.00265 0.00265 0.00238 0.00156 0.00069 0.00162 0.00075 -0.00043 -0.00065 -0.00070 -0.00016 -0.00038 -0.00044 -0.00099 -0.00121 -0.00115 -0.00014 -0.00036 -0.00030 3.56822 3.56820 2.40561 2.40561 2.63991 2.58871 1.94230 2.58871 1.94231 2.87486 2.87492 2.07840 2.07841 2.07843 2.07838 2.06975 2.01614 2.19729 2.06974 2.01613 2.19731 2.13246 2.09067 2.06005 2.13240 2.09066 2.06013 1.99943 1.85748 1.85737 1.91377 1.91360 1.92033 1.99954 1.85739 1.85739 1.91375 1.91360 1.92029 3.14090 0.00013 -0.00025 -3.14101 0.00081 -3.14072 -3.14128 0.00037 0.00040 -3.14151 3.14107 -0.00084 3.14065 -1.05586 1.05424 -0.00100 2.08567 -2.08741 -3.14064 1.05592 -1.05412 0.00127 -2.08536 2.08778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000030 0.006181 0.002031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.465053e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 9 10 7 8 6 7 11 8 12 9 10 13 14 15 16 1.8883 1.8883 1.273 1.273 1.397 1.3698 1.0278 1.3698 1.0278 1.5213 1.5214 1.0998 1.0999 1.0999 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 7 5 5 8 3 3 5 4 4 6 1 1 1 7 7 13 2 2 2 8 8 15 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 11 11 8 12 12 5 9 9 6 10 10 7 13 14 13 14 14 8 15 16 15 16 16 118.5885 115.5213 125.8903 118.5882 115.5212 125.8905 122.1812 119.7793 118.0395 122.1799 119.7794 118.0407 114.5565 106.4407 106.4113 109.6436 109.6358 110.0356 114.5606 106.4179 106.4326 109.6415 109.6375 110.0334 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 7 7 11 11 6 6 11 11 5 5 12 12 3 3 3 5 5 5 4 4 4 6 6 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 12 8 12 3 9 3 9 4 10 4 10 1 13 14 1 13 14 2 15 16 2 15 180.0395 0.0902 0.051 -179.8983 -0.1211 -180.102 -180.1339 -0.1148 -0.0665 -180.0347 179.877 -0.0912 179.9704 -60.4594 60.4438 -0.0482 119.5219 -119.5749 -179.8884 60.5696 -60.3305 0.0806 -119.4614 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.96099999999996 AuxInfo=1/0/N:9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:16ClClO1O1NNC3C3CCHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s7;s2s8;s5;s6;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.936688 0.000000 3.747434 4.233203 0.000000 4.232970 3.747612 3.968281 0.000000 3.074479 4.343787 2.300421 2.739679 0.000000 4.343821 3.074365 2.739704 2.300440 1.407152 0.000000 2.710969 4.741549 1.212441 3.522485 1.426368 2.431560 0.000000 4.741384 2.711005 3.522456 1.212434 2.431538 1.426393 3.298279 0.000000 1.768791 6.243331 2.404097 4.511466 2.481534 3.778345 1.514740 4.574616 0.000000 6.243154 1.768784 4.511513 2.404062 3.778334 2.481550 4.574658 1.514733 5.963053 0.000000 2.673278 5.020384 3.191263 2.592358 1.034592 2.034851 2.137705 2.674325 2.692933 4.120971 0.000000 5.020375 2.673019 2.592265 3.191252 2.034846 1.034608 2.674259 2.137700 4.120943 2.692974 2.888693 0.000000 2.378634 6.821120 3.039434 5.239283 2.842488 4.181515 2.176398 5.194680 1.111402 6.556093 3.014730 4.435407 0.000000 2.374846 6.681901 2.564749 5.229358 3.416302 4.578964 2.158595 5.293886 1.114483 6.606769 3.735460 4.793265 1.792047 0.000000 6.681582 2.374833 5.229201 2.564753 4.578919 3.416303 5.293808 2.158585 6.606652 1.114480 4.793348 3.735407 7.306202 7.193576 0.000000 6.820978 2.378635 5.239511 3.039188 4.181579 2.842621 5.194821 2.176362 6.556153 1.111402 4.435376 3.015098 7.009919 7.306370 1.792033 0.000000 2.0589252 0.4358857 0.3843848 -14.07572 -10.03330 -10.03329 -9.97680 -9.97680 -9.19736 -9.19735 -7.02317 -7.02316 -7.00915 -7.00914 -7.00858 -7.00857 -1.02223 -1.00619 -0.93402 -0.83241 -0.82471 -0.77027 -0.67199 -0.65107 -0.57616 -0.57519 -0.49677 -0.48197 -0.46403 -0.44366 -0.43717 -0.41956 -0.40843 -0.38762 -0.38046 -0.37901 -0.35885 -0.29956 -0.29070 -0.28441 -0.27726 -0.27443 -0.24574 -0.23857 -0.22570 -0.07140 -0.05937 0.00282 0.00445 0.03803 0.06074 0.08772 0.10741 0.11997 0.13163 0.13319 0.14417 0.16457 0.19310 0.19874 0.22144 0.24236 0.25587 0.26654 0.27294 0.27906 0.30525 0.33519 0.33733 0.36821 0.37049 0.45664 0.47252 0.47273 0.50100 0.50506 0.52133 0.54000 0.58527 0.58616 0.60645 0.60709 0.67974 0.68437 0.69414 0.70286 0.72033 0.73357 0.74140 0.77152 0.77930 0.79491 0.82138 0.87433 0.89807 0.90683 0.92378 0.95045 1.00651 1.03952 1.07263 1.08773 1.12033 1.20786 1.25893 1.41327 1.61421 1.66736 5.88115 5.88165 5.88572 5.88814 5.89182 5.90052 8.63877 8.65232 22.35272 22.37817 22.55579 22.56468 31.37680 31.45177 41.50340 41.53207 217.51811 217.53332 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 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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 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74382 1.22405 0.97375 1.01216 1.08508 0.92093 1.80283 1.78301 1.80272 0.22728 0.22860 0.22728 0.92440 0.67641 0.92354 0.96408 0.51701 0.94208 0.74382 1.22405 0.97375 1.01216 1.08508 0.92093 1.80283 1.78350 1.80222 0.22728 0.22856 0.22732 0.92440 0.68266 0.91730 0.96415 0.52753 0.93150 1.13246 0.85921 0.97558 0.83446 1.27712 1.06195 1.06681 0.41995 0.23677 0.33125 1.13246 0.85921 0.97558 0.83446 1.27748 1.06435 1.06406 0.42009 0.22952 0.33836 1.15929 0.83107 0.83693 0.72658 0.88691 1.02546 1.14523 0.11659 0.20135 0.38107 1.15929 0.83107 0.83694 0.72662 0.88665 1.01768 1.15323 0.11619 0.19009 0.39272 1.17454 0.81415 0.80048 0.19771 0.88336 0.85199 0.75894 0.04198 0.08107 0.10074 1.17454 0.81415 0.80049 0.19773 0.88341 0.85632 0.75455 0.04187 0.07548 0.10643 1.17428 0.81410 0.72602 0.83558 0.92505 0.75828 0.98742 0.17012 0.04538 0.29351 1.17428 0.81410 0.72602 0.83556 0.92507 0.76401 0.98167 0.17015 0.05226 0.28658 0.47992 0.18643 0.47991 0.18643 0.50107 0.20924 0.49810 0.20551 0.49810 0.20551 0.50106 0.20923 0.0024 -0.0784 2.8498 2.8509 -60.1941 -81.5024 -71.5426 -0.6876 -0.0220 -0.2765 10.8856 -10.4227 -0.4629 -0.6876 -0.0220 -0.2765 -0.2464 0.2103 -27.2254 -0.1019 0.0244 1.8616 -0.1355 0.9029 1.0815 -0.1681 -2110.5341 -882.5950 -195.8073 -470.9555 -12.1282 -398.7961 -9.6121 -10.0702 -8.5538 -602.9232 -394.7000 -173.6242 -5.5475 -3.3289 -132.0573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.96099999999996 AuxInfo=1/0/N:9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:16ClClO1O1NNC3C3CCHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s7;s2s8;s5;s6;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 7.365846 0.000000 4.074306 4.723166 0.000000 4.722931 4.074354 4.853758 0.000000 2.993518 4.375250 2.313998 2.720426 0.000000 4.375102 2.993656 2.720451 2.313991 1.397046 0.000000 2.875380 5.041924 1.273040 4.088879 1.369826 2.379000 0.000000 5.041739 2.875440 4.088905 1.273045 2.378998 1.369827 3.622207 0.000000 1.888272 6.551476 2.420520 5.027788 2.479957 3.766163 1.521345 4.858394 0.000000 6.551308 1.888258 5.027852 2.420535 3.766183 2.479982 4.858421 1.521355 6.222288 0.000000 2.532523 5.004046 3.267005 2.330712 1.027842 2.060471 2.140952 2.510503 2.735515 4.025106 0.000000 5.003928 2.532700 2.330743 3.267008 2.060474 1.027847 2.510508 2.140961 4.025098 2.735552 2.941476 0.000000 2.439404 7.048910 2.744527 5.722062 3.192973 4.390838 2.156162 5.514644 1.099814 6.830442 3.483300 4.548458 0.000000 2.439022 7.047314 2.744334 5.722349 3.193243 4.390102 2.156104 5.513966 1.099869 6.829024 3.484660 4.547547 1.802267 0.000000 7.046738 2.439111 5.721555 2.745237 4.389999 3.192657 5.513513 2.156191 6.828655 1.099878 4.547879 3.483561 7.549034 7.329143 0.000000 7.049119 2.439273 5.723005 2.743628 4.390979 3.193616 5.515160 2.156088 6.830806 1.099808 4.548127 3.484499 7.333024 7.549696 1.802245 0.000000 1.8506339 0.4031039 0.3324303 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= 122 122 122 122 122 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 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 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= 3240 NPrTT= 15802 LenC2= 2887 LenP2D= 9598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.80D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 122 122 122 122 122 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1335.18138406166 -1334.93384073801 0.247543323655 -1335.35481136919 -0.420970631187 -1335.36265424373 -0.007842874535 -1335.39400435457 -0.031350110839 -1335.39478820585 -0.000783851287 -1335.39491136770 -0.000123161842 -1335.39491402819 -0.000002660492 -1335.39504573594 -0.000131707753 -1335.39504573942 -0.000000003477 -1335.39504557791 0.000000161513 -1335.39504585519 -0.000000277285 -1335.39504586425 -0.000000009060 -1335.39504586463 -0.000000000377 -1335.39504586469 -0.000000000064 -1335.39504586469 0.000000000000 -1335.39504586 16 1.331600202994e+03 -4.535275486302e+03 1.180285862190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.37077322e-04 -3.08272243e-02 1.12118759e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 7 7 6 6 6 6 1 1 1 1 1 1 -0.001004045 0.046089292 -0.006203907 0.000993665 -0.045698637 -0.008728328 -0.010235804 -0.060635366 -0.033585409 0.010176049 0.062400905 -0.030223123 0.003166418 0.015903880 -0.005873093 -0.003155709 -0.015561887 -0.006754468 -0.000434390 0.045925304 0.039978987 0.000502805 -0.048069154 0.037411234 0.019535465 -0.036787196 0.003498414 -0.019542241 0.036548447 0.005548788 0.004363102 -0.007097808 0.000062978 -0.004378210 0.007089474 0.000477478 -0.004676552 0.001177099 -0.003247744 -0.008698790 0.002135844 0.005546393 0.008706980 -0.002432967 0.005407372 0.004681259 -0.000987230 -0.003315571 0.062400905 0.023312745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1335.42627097580 -1335.42631358797 -0.000042612174 -1335.42631351425 0.000000073724 -1335.42638458477 -0.000071070520 -1335.42638223740 0.000002347368 -1335.42638488161 -0.000002644209 -1335.42638488882 -0.000000007210 -1335.42638491723 -0.000000028410 -1335.42638491727 -0.000000000047 -1335.42638491728 -0.000000000009 -1335.42638491728 0.000000000009 -1335.42638492 11 1.331065568573e+03 -4.491080029377e+03 1.158287689351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719688 -100.719687 -18.771366 -18.771366 -14.099571 -14.099529 -10.041782 -10.041780 -9.989658 -9.989654 -9.198276 -9.198269 -7.024144 -7.024143 -7.010703 -7.010703 -7.009765 -7.009764 -1.018795 -0.980068 -0.935079 -0.827641 -0.801579 -0.781078 -0.686484 -0.666018 -0.618315 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22.044339 15.957649 15.957753 15.956163 15.956635 21.398446 21.398432 20.479824 20.479837 20.496971 20.496975 20.498486 20.498489 2.130921 2.532075 2.584824 2.150411 2.454990 2.629488 2.286529 2.111083 1.595556 1.781311 1.700477 1.658515 1.132705 1.056517 1.805306 1.345789 1.990033 1.898130 2.322424 2.376127 1.673594 2.092719 2.335461 2.359141 2.305838 2.326347 2.344120 2.471199 2.145054 2.119781 2.611793 2.613884 2.285831 2.408437 1.827581 1.496731 1.202883 1.524238 1.224040 1.931780 1.468997 1.529720 2.028245 1.646577 1.223866 1.546111 1.196729 1.358950 1.272347 1.776578 1.206342 1.316693 2.547288 2.172208 2.315390 3.398017 3.044467 3.510227 2.443289 2.998058 2.153376 1.965821 2.710925 2.843316 2.658783 2.683676 3.016855 3.234910 3.134882 3.019139 3.164604 2.687703 2.878497 2.700942 2.767393 2.930574 2.791101 3.259385 2.661000 2.886908 2.842096 3.669160 2.870885 2.582640 2.594398 2.918775 2.834172 2.711907 3.707261 3.776400 5.113333 5.104419 16.518455 16.518164 16.562058 16.562411 16.521013 16.525914 34.764836 34.777433 57.409352 57.409778 57.382232 57.384317 80.097124 80.050175 105.847194 105.845733 561.724232 561.760779 1.331065568573D+03 PT770.200S 2018-01-19T07:26:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C H H H H H H 0.020961 0.020950 -0.195581 -0.195571 -0.310459 -0.310462 0.295045 0.295041 -0.729723 -0.729693 0.333654 0.333656 0.289691 0.296398 0.296393 0.289701 0.00000 -14.09953 -10.04178 -10.04178 -9.98966 -9.98965 -9.19828 -9.19827 -7.02414 -7.02414 -7.01070 -7.01070 -7.00977 -7.00976 -1.01880 -0.98007 -0.93508 -0.82764 -0.80158 -0.78108 -0.68648 -0.66602 -0.61832 -0.59406 -0.51514 -0.47647 -0.46594 -0.45317 -0.45228 -0.40892 -0.40845 -0.39749 -0.37775 -0.37357 -0.35438 -0.30470 -0.29507 -0.29405 -0.28084 -0.27809 -0.24955 -0.24033 -0.22427 -0.07150 -0.05887 -0.05758 -0.03466 0.03406 0.07050 0.07891 0.09007 0.10174 0.13201 0.13889 0.15821 0.16202 0.18925 0.19012 0.23661 0.23993 0.24205 0.24885 0.26083 0.26611 0.29296 0.30858 0.34510 0.36701 0.37376 0.38450 0.43114 0.46810 0.47822 0.50977 0.51072 0.53143 0.57204 0.58155 0.59941 0.60608 0.64868 0.67426 0.67943 0.71986 0.72989 0.74816 0.77204 0.77428 0.82446 0.82869 0.83884 0.86027 0.88612 0.88834 0.95928 1.00854 1.02502 1.04236 1.05914 1.14571 1.19124 1.21554 1.27348 1.36896 1.61011 1.63350 5.86971 5.87201 5.88645 5.89227 5.90662 5.90907 8.64068 8.67026 22.34700 22.35253 22.53653 22.54824 31.37643 31.44239 41.50436 41.51026 217.51441 217.54766 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71969 -100.71969 -18.77137 -18.77137 -14.09957 -14.09953 -10.04178 -10.04178 -9.98966 -9.98965 -9.19828 -9.19827 -7.02414 -7.02414 -7.01070 -7.01070 -7.00977 -7.00976 -1.01880 -0.98007 -0.93508 -0.82764 -0.80158 -0.78108 -0.68648 -0.66602 -0.61832 -0.59406 -0.51514 -0.47647 -0.46594 -0.45317 -0.45228 -0.40892 -0.40845 -0.39749 -0.37775 -0.37357 -0.35438 -0.30470 -0.29507 -0.29405 -0.28084 -0.27809 -0.24955 -0.24033 -0.22427 -0.07150 -0.05887 -0.05758 -0.03466 0.03406 0.07050 0.07891 0.09007 0.10174 0.13201 0.13889 0.15821 0.16202 0.18925 0.19012 0.23661 0.23993 0.24205 0.24885 0.26083 0.26611 0.29296 0.30858 0.34510 0.36701 0.37376 0.38450 0.43114 0.46810 0.47822 0.50977 0.51072 0.53143 0.57204 0.58155 0.59941 0.60608 0.64868 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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 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22402 0.97423 1.01188 1.08605 0.92625 1.80219 1.78143 1.80352 0.22758 0.22930 0.22766 0.91281 0.64855 0.92892 0.97806 0.56125 0.98409 0.74384 1.22402 0.97423 1.01188 1.08605 0.92625 1.80219 1.78143 1.80352 0.22758 0.22930 0.22766 0.91281 0.64856 0.92891 0.97807 0.56125 0.98408 1.13255 0.85917 0.97525 0.86614 1.29152 1.02028 1.05602 0.46779 0.21776 0.39171 1.13255 0.85917 0.97525 0.86614 1.29152 1.02030 1.05600 0.46779 0.21778 0.39169 1.15914 0.83116 0.83465 0.68808 0.89302 1.01464 1.19490 0.08283 0.14609 0.45394 1.15914 0.83116 0.83465 0.68808 0.89302 1.01462 1.19492 0.08283 0.14608 0.45396 1.17449 0.81428 0.79456 0.18407 0.88192 0.86133 0.76070 0.03868 0.02304 0.16067 1.17449 0.81428 0.79456 0.18409 0.88192 0.86131 0.76071 0.03867 0.02306 0.16065 1.17443 0.81407 0.73382 0.82072 0.92629 0.68642 0.99656 0.17533 0.05709 0.26756 1.17443 0.81407 0.73382 0.82073 0.92628 0.68644 0.99654 0.17534 0.05710 0.26755 0.46588 0.16152 0.46588 0.16153 0.50340 0.19575 0.50338 0.19577 0.50338 0.19578 0.50340 0.19574 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O N N C C C C H H H H H H -0.051629 -0.051624 -0.278196 -0.278200 -0.298452 -0.298450 0.306269 0.306275 -0.652285 -0.652296 0.372598 0.372593 0.300844 0.300854 0.300836 0.300861 0.00000 5.09594033e-05 3.34296333e-05 -1.18815702e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0001 -0.0030 0.0030 -63.6743 -87.6494 -70.7926 1.6825 0.0535 -0.4664 10.3645 -13.6107 3.2462 1.6825 0.0535 -0.4664 -0.3154 2.6509 -68.2525 -0.1844 0.6507 -20.4795 -0.0810 0.4134 -28.1662 0.5869 -2417.1269 -1056.3934 -125.4413 -487.0945 -12.3135 -396.2196 -12.0700 -10.8978 -12.6325 -727.6322 -427.3864 -200.6239 -8.0659 -2.4422 -144.8571 0 -1335.4263849 8.492E-9 5.079E-5 7.7057391,-10.1191974,2.4134583,1.2508733,0.0397703,-0.3467741 C01 [X(C4H6Cl2N2O2)] 0.000051 0.0000334 -0.0011882 @ 0.000017436 0.000007167 0.000015823 -0.000009728 -0.000008595 0.000016488 -0.000019766 0.000050418 -0.000063572 0.000016656 -0.000052941 -0.000060612 -0.000097137 0.000032289 -0.000009900 0.000093280 -0.000040874 0.000019509 0.000070106 -0.000152509 0.000078901 -0.000069978 0.000148483 0.000110164 -0.000025258 0.000004179 -0.000031459 0.000020442 0.000006057 -0.000059838 -0.000000043 -0.000023821 -0.000063018 -0.000001134 0.000030232 -0.000021484 0.000016475 0.000025499 0.000014246 -0.000010222 -0.000004182 0.000025710 0.000003966 -0.000009826 0.000019870 -0.000005096 -0.000011575 0.000009172 178.96099999999996 AuxInfo=1/0/N:9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:16ClClO1O1NNC3C3CCHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s7;s2s8;s5;s6;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241712 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H6Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.96099999999996 0 1 AuxInfo=1/0/N:9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:16ClClO1O1NNC3C3CCHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s7;s2s8;s5;s6;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7525.inp" -scrdir="/scratch/" chk=000241712-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 000241712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 16 16 14 14 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 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 (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| 0.000159 0.000066 0.005772 0.002197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.107472e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.3004181924 128 288 128 47 47 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 0 178.96099999999996 AuxInfo=1/0/N:9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:16ClClO1O1NNC3C3CCHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s7;s2s8;s5;s6;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 7.365846 0.000000 4.074306 4.723166 0.000000 4.722931 4.074354 4.853757 0.000000 2.993518 4.375250 2.313997 2.720426 0.000000 4.375102 2.993656 2.720450 2.313990 1.397046 0.000000 2.875380 5.041924 1.273039 4.088879 1.369826 2.378999 0.000000 5.041739 2.875439 4.088905 1.273045 2.378998 1.369827 3.622207 0.000000 1.888272 6.551475 2.420520 5.027788 2.479957 3.766163 1.521345 4.858393 0.000000 6.551308 1.888258 5.027852 2.420535 3.766183 2.479983 4.858422 1.521356 6.222288 0.000000 2.532524 5.004045 3.267005 2.330711 1.027842 2.060470 2.140953 2.510503 2.735515 4.025106 0.000000 5.003929 2.532700 2.330743 3.267008 2.060474 1.027848 2.510508 2.140960 4.025098 2.735553 2.941476 0.000000 2.439405 7.048910 2.744527 5.722062 3.192973 4.390838 2.156162 5.514644 1.099814 6.830442 3.483300 4.548458 0.000000 2.439023 7.047314 2.744334 5.722349 3.193243 4.390102 2.156104 5.513966 1.099870 6.829025 3.484660 4.547547 1.802267 0.000000 7.046739 2.439110 5.721554 2.745237 4.389998 3.192658 5.513513 2.156191 6.828655 1.099878 4.547878 3.483561 7.549034 7.329143 0.000000 7.049119 2.439272 5.723004 2.743627 4.390978 3.193615 5.515159 2.156088 6.830806 1.099807 4.548126 3.484499 7.333024 7.549695 1.802244 0.000000 C4H6Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.96099999999996 AuxInfo=1/0/N:9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,9.1,10.1/rA:16ClClO1O1NNC3C3CCHHHHHH/rB:;;;;s5;s3s5;s4s6;s1s7;s2s8;s5;s6;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;; 1.8506343 0.4031039 0.3324304 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= 3240 NPrTT= 15802 LenC2= 2887 LenP2D= 9598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.80D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 122 122 122 122 122 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1335.18539245178 -1334.53707536679 0.648317084986 -1334.99939528735 -0.462319920563 -1335.42015960093 -0.420764313578 -1335.41467674968 0.005482851254 -1335.41239758355 0.002279166127 -1335.42632663756 -0.013929054012 -1335.42645202511 -0.000125387547 -1335.42646588290 -0.000013857786 -1335.42635531365 0.000110569250 -1335.42635520223 0.000000111419 -1335.42635511524 0.000000086989 -1335.42635545583 -0.000000340596 -1335.42635545717 -0.000000001332 -1335.42635545742 -0.000000000257 -1335.42635545742 0.000000000002 -1335.42635545743 -0.000000000010 -1335.42635546 17 1.331065504198e+03 -4.491079776284e+03 1.158287498436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 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= 7.46D-15 1.96D-09 XBig12= 2.54D+02 1.09D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.46D-15 1.96D-09 XBig12= 9.72D+01 2.28D+00. 48 vectors produced by pass 2 Test12= 7.46D-15 1.96D-09 XBig12= 2.70D-01 8.95D-02. 48 vectors produced by pass 3 Test12= 7.46D-15 1.96D-09 XBig12= 3.61D-04 3.35D-03. 40 vectors produced by pass 4 Test12= 7.46D-15 1.96D-09 XBig12= 6.74D-08 4.73D-05. 9 vectors produced by pass 5 Test12= 7.46D-15 1.96D-09 XBig12= 4.38D-12 3.77D-07. 2 vectors produced by pass 6 Test12= 7.46D-15 1.96D-09 XBig12= 1.58D-15 8.74D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.114 1.331 103.904 -0.003 0.000 40.998 150.723 -10.800 251.050 -0.006 0.026 59.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT361.100S 2018-01-19T07:27:48.000+01:00 -100.71969 -100.71969 -18.77137 -18.77137 -14.09957 -14.09953 -10.04179 -10.04179 -9.98966 -9.98965 -9.19828 -9.19827 -7.02415 -7.02415 -7.01071 -7.01071 -7.00977 -7.00977 -1.01880 -0.98007 -0.93508 -0.82764 -0.80158 -0.78108 -0.68649 -0.66602 -0.61832 -0.59407 -0.51514 -0.47648 -0.46594 -0.45317 -0.45228 -0.40892 -0.40845 -0.39749 -0.37775 -0.37357 -0.35438 -0.30470 -0.29507 -0.29404 -0.28083 -0.27809 -0.24955 -0.24033 -0.22427 -0.07151 -0.05887 -0.05758 -0.03466 0.03406 0.07049 0.07890 0.09007 0.10175 0.13200 0.13889 0.15822 0.16202 0.18923 0.19013 0.23663 0.23994 0.24210 0.24888 0.26087 0.26611 0.29297 0.30854 0.34510 0.36697 0.37374 0.38449 0.43114 0.46810 0.47820 0.50977 0.51077 0.53138 0.57206 0.58156 0.59942 0.60609 0.64865 0.67426 0.67943 0.71986 0.72988 0.74817 0.77205 0.77430 0.82447 0.82870 0.83884 0.86029 0.88612 0.88833 0.95929 1.00853 1.02503 1.04237 1.05915 1.14573 1.19119 1.21556 1.27351 1.36894 1.61010 1.63349 5.86973 5.87202 5.88646 5.89227 5.90661 5.90905 8.64067 8.67026 22.34700 22.35253 22.53653 22.54824 31.37643 31.44239 41.50435 41.51026 217.51441 217.54766 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 N C C C C H H H H H H -0.051654 -0.051649 -0.278175 -0.278180 -0.298365 -0.298363 0.306188 0.306194 -0.652232 -0.652242 0.372555 0.372550 0.300840 0.300846 0.300832 0.300854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl O O N N C C C C -0.051654 -0.051649 -0.278175 -0.278180 0.074190 0.074187 0.306188 0.306194 -0.050546 -0.050556 0.00000 4.75072814e-05 2.19849572e-05 1.18768579e-03 1.11113576e+02 1.33121022e+00 1.03904046e+02 -3.11286015e-03 2.43634944e-04 4.09980146e+01 -9.6492 -0.0026 -0.0007 -0.0006 5.0958 7.3697 30.0973 63.3183 71.1219 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 30.0973 63.3149 71.1219 85.0235 99.9484 123.7042 250.0399 260.5862 280.4228 369.6568 393.0383 543.6386 557.7750 565.8442 647.4457 676.3020 685.6083 698.8559 704.6143 898.7145 906.5084 907.6102 1006.0912 1152.7710 1155.1533 1161.0138 1215.9732 1258.6134 1261.3095 1266.0253 1421.4683 1425.1068 1449.6284 1537.8511 1554.9055 1619.9602 3068.5436 3068.5495 3147.6560 3147.6814 3466.6759 3478.1416 10.8472 3.2543 13.6805 7.0991 2.8290 25.1578 9.3578 10.2914 4.1079 12.8843 12.3058 3.4320 5.4543 3.7894 5.6600 1.0768 1.1201 6.2462 6.1382 6.1428 1.6693 1.6701 3.9404 1.1066 1.1114 9.8860 1.4630 1.3107 1.1929 1.8443 1.2059 1.0876 2.7355 2.3225 10.5856 10.3646 1.0567 1.0567 1.1089 1.1089 1.0817 1.0783 0.0058 0.0077 0.0408 0.0302 0.0167 0.2268 0.3447 0.4117 0.1903 1.0373 1.1200 0.5976 0.9998 0.7149 1.3979 0.2902 0.3102 1.7974 1.7955 2.9232 0.8082 0.8106 2.3500 0.8664 0.8738 7.8514 1.2745 1.2234 1.1181 1.7417 1.4356 1.3014 3.3868 3.2362 15.0790 16.0254 5.8623 5.8623 6.4732 6.4731 7.6595 7.6854 1.2585 0.0000 1.0392 5.2546 30.1809 0.0002 57.1489 0.0000 0.0001 0.0000 26.3505 5.5529 0.0001 0.0001 17.4103 226.8015 0.0013 107.9248 0.0008 4.2397 22.7664 0.0002 0.0000 0.8620 0.0001 0.0000 26.9520 0.0002 28.7437 0.0000 219.9692 0.0002 324.1140 0.0002 562.5540 0.0001 0.9830 6.5836 0.1062 0.9672 0.0010 162.0001 17 17 8 8 7 7 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.11 0.01 -0.23 -0.27 -0.01 0.23 -0.27 0.01 -0.23 -0.27 -0.01 0.23 -0.27 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 0.16 0.00 0.00 -0.16 0.13 0.20 0.38 -0.13 -0.20 0.38 -0.13 -0.20 -0.38 0.13 0.20 -0.38 0.21 0.21 0.00 0.21 0.21 0.00 -0.28 -0.23 0.00 -0.28 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 -0.11 -0.15 0.00 -0.11 -0.15 0.00 -0.10 0.09 0.00 -0.10 0.09 0.00 0.06 -0.21 0.00 0.06 -0.21 0.00 -0.18 0.17 -0.01 -0.18 0.17 -0.01 -0.18 0.17 0.01 -0.18 0.17 0.00 0.00 0.00 0.02 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