Gaussian 09 GINC-KIMIK2076 CBGUSER 000082646 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 259.88169999999997 0 1 AuxInfo=1/0/N:10,9,11,8,12,13,2,1,3,4,7,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,13.1/rA:14ClClClClOO1N2C3C3C3C3C3C3H/rB:;;;;;;s7;s1s8;s2s9;s3s10;s4s7s11;s5s6s8;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2168.inp" -scrdir="/scratch/" chk=000082646.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000082646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 16 16 14 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 7 7 8 8 9 10 11 9 10 11 12 13 14 13 8 12 9 13 10 11 12 1.7313 1.7394 1.7327 1.7239 1.3601 0.981 1.2333 1.3519 1.3518 1.3856 1.4577 1.3906 1.3904 1.3855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 7 7 9 1 1 8 2 2 9 3 3 10 4 4 7 5 5 6 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 12 9 13 13 8 10 10 9 11 11 10 12 12 7 11 11 6 8 8 111.8508 116.3677 124.038 113.6707 122.2913 119.9118 122.1813 117.9069 120.0152 120.2521 119.7326 121.6132 120.478 117.9088 112.4075 123.5466 124.0459 122.3588 112.3429 125.2983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 8 8 7 7 13 13 7 7 9 9 1 1 8 8 2 2 9 9 3 3 10 10 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 8 8 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 6 8 9 13 4 11 1 10 1 10 5 6 5 6 2 11 2 11 3 12 3 12 4 7 4 7 -0.0369 -179.9736 -0.0084 -179.9858 179.9617 -0.0106 -179.9633 0.0154 0.0122 179.9909 59.9202 -120.0143 -120.0576 60.0079 -0.0326 179.9743 179.9892 -0.0039 0.0032 179.9938 179.9962 -0.0132 0.0428 -179.988 -179.9479 0.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70 100 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 14 14 14 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= 4656 NPrTT= 22427 LenC2= 3929 LenP2D= 12555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.04D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.02018 0.02195 0.02222 0.02231 0.02246 0.02261 0.02307 0.02345 0.02645 0.05841 0.15099 0.16328 0.21280 0.24261 0.24996 0.25007 0.25046 0.25086 0.25570 0.25921 0.27344 0.27981 0.28420 0.31839 0.32477 0.37441 0.43835 0.44569 0.47390 0.48354 0.50929 0.52551 0.53078 0.58415 0.90123 RFO step: Lambda=-1.62511427D-07. 1 2 0.00039480 0.00000020 0.00000026 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.39334 3.38252 3.38329 3.41806 2.62390 1.88285 2.35894 2.57404 2.51940 2.67789 2.85173 2.68504 2.67664 2.68347 1.91114 2.10143 2.11418 2.02800 2.13964 2.11641 2.09707 2.06920 2.10069 2.09703 2.08546 2.11142 2.12210 2.04966 2.04168 2.09517 2.14633 2.16060 1.93675 2.18575 0.05486 -3.07326 -0.01254 3.07446 -3.13203 0.01183 -3.10534 0.00178 0.09439 -3.08168 0.85379 -2.27410 -2.34326 0.81204 -0.02261 3.11717 -3.13012 0.00966 -0.00854 3.12936 3.13486 -0.01042 -0.00159 3.13767 -3.13948 -0.00022 0.00001 0.00002 0.00014 -0.00011 -0.00001 0.00002 -0.00005 -0.00012 0.00001 0.00000 0.00001 -0.00006 -0.00006 -0.00008 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00006 0.00028 0.00059 -0.00046 -0.00006 0.00006 0.00003 -0.00019 0.00026 0.00009 0.00021 -0.00016 -0.00002 -0.00017 -0.00012 -0.00013 0.00024 -0.00009 -0.00014 0.00015 -0.00002 -0.00013 -0.00003 0.00008 -0.00005 -0.00006 -0.00016 0.00022 -0.00007 0.00022 -0.00014 0.00005 0.00009 -0.00014 -0.00016 -0.00007 -0.00002 0.00024 0.00036 -0.00002 0.00021 0.00006 -0.00007 -0.00022 0.00062 0.00070 0.00090 0.00098 0.00005 -0.00021 0.00019 -0.00007 -0.00009 -0.00023 0.00017 0.00003 -0.00052 -0.00012 -0.00038 0.00001 -0.00002 -0.00009 0.00017 -0.00020 0.00001 0.00001 -0.00007 -0.00011 -0.00002 -0.00001 -0.00005 -0.00001 -0.00011 -0.00010 0.00012 0.00017 -0.00009 0.00024 -0.00017 -0.00011 0.00011 0.00001 0.00011 -0.00008 -0.00003 -0.00012 0.00001 0.00012 0.00006 0.00011 -0.00017 -0.00001 -0.00008 0.00008 0.00027 0.00024 0.00021 -0.00026 0.00054 -0.00030 -0.00043 -0.00010 0.00006 0.00039 -0.00040 -0.00043 -0.00087 -0.00090 -0.00021 0.00039 -0.00053 0.00007 0.00003 0.00046 -0.00057 -0.00014 -0.00017 0.00070 -0.00060 0.00027 0.00004 0.00018 0.00076 -0.00066 -0.00005 0.00007 -0.00004 -0.00030 0.00024 0.00007 0.00016 -0.00018 -0.00013 -0.00027 0.00000 0.00003 0.00015 0.00015 -0.00031 0.00004 0.00009 -0.00013 0.00008 0.00000 -0.00008 -0.00019 -0.00015 0.00034 -0.00002 0.00033 -0.00031 0.00004 0.00001 -0.00006 0.00011 0.00017 0.00020 -0.00002 0.00091 -0.00032 -0.00022 -0.00004 -0.00001 0.00017 0.00022 0.00028 0.00002 0.00008 -0.00016 0.00018 -0.00034 0.00000 -0.00007 0.00023 -0.00041 -0.00011 -0.00069 0.00058 -0.00099 0.00028 3.39337 3.38271 3.38405 3.41740 2.62385 1.88291 2.35890 2.57373 2.51964 2.67796 2.85189 2.68487 2.67651 2.68320 1.91114 2.10146 2.11434 2.02816 2.13933 2.11645 2.09715 2.06907 2.10077 2.09703 2.08538 2.11123 2.12195 2.05000 2.04167 2.09550 2.14602 2.16064 1.93676 2.18569 0.05497 -3.07310 -0.01235 3.07444 -3.13113 0.01150 -3.10557 0.00174 0.09438 -3.08150 0.85401 -2.27382 -2.34324 0.81211 -0.02276 3.11735 -3.13046 0.00966 -0.00861 3.12959 3.13445 -0.01053 -0.00228 3.13824 -3.14046 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000036 0.001621 0.000395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.206661e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 5 6 7 7 8 8 9 10 11 9 10 11 12 13 14 13 8 12 9 13 10 11 12 1.7957 1.79 1.7904 1.8088 1.3885 0.9964 1.2483 1.3621 1.3332 1.4171 1.5091 1.4209 1.4164 1.42 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 13 8 7 7 9 1 1 8 2 2 9 3 3 10 4 4 7 5 5 6 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 12 9 13 13 8 10 10 9 11 11 10 12 12 7 11 11 6 8 8 109.5004 120.4028 121.1337 116.1961 122.5923 121.2611 120.153 118.5563 120.3608 120.1508 119.4883 120.9755 121.5874 117.4368 116.9797 120.0443 122.9759 123.7933 110.9676 125.2342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 14 14 12 12 8 8 7 7 13 13 7 7 9 9 1 1 8 8 2 2 9 9 3 3 10 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 8 8 12 12 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 6 8 9 13 4 11 1 10 1 10 5 6 5 6 2 11 2 11 3 12 3 12 4 7 4 3.143 -176.085 -0.7187 176.1536 -179.4522 0.6777 -177.9231 0.1017 5.4082 -176.567 48.9185 -130.2961 -134.2592 46.5263 -1.2952 178.6007 -179.3426 0.5534 -0.4895 179.2993 179.6143 -0.5968 -0.0912 179.775 -179.8787 -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 0 259.88169999999997 AuxInfo=1/0/N:10,9,11,8,12,13,2,1,3,4,7,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,13.1/rA:14ClClClClOO1N2C3C3C3C3C3C3H/rB:;;;;;;s7;s1s8;s2s9;s3s10;s4s7s11;s5s6s8;s5;/rC:;;;;;;;;;;;;;; 0.000000 3.183022 0.000000 5.464582 3.175069 0.000000 6.174864 5.461841 3.217507 0.000000 3.991574 6.069061 6.515526 5.122649 0.000000 3.165881 5.711757 6.730323 5.838629 2.273059 0.000000 3.987949 4.534623 3.994723 2.564342 2.809348 3.339829 0.000000 2.703694 3.989886 4.460621 3.831025 2.341473 2.392466 1.351909 0.000000 1.731341 2.716408 4.016099 4.447983 3.435412 3.110978 2.417552 1.385597 0.000000 2.737834 1.739362 2.731525 4.004771 4.569578 4.420553 2.795263 2.378476 1.390566 0.000000 4.019547 2.719439 1.732734 2.744296 4.841137 5.017846 2.417518 2.728697 2.405125 1.390387 0.000000 4.458684 3.991767 2.712449 1.723864 4.073790 4.531171 1.351847 2.297501 2.728610 2.378280 1.385521 0.000000 3.039595 5.206687 5.914357 4.900632 1.360147 1.233336 2.352679 1.457744 2.490582 3.739329 4.184097 3.594840 0.000000 4.538256 6.908728 7.482682 5.994567 0.981028 2.388990 3.712498 3.209087 4.249831 5.464536 5.796058 5.013564 1.950814 0.000000 0.6082694 0.4223127 0.2572421 -18.78798 -14.05549 -10.06232 -10.03179 -10.02682 -10.02092 -10.01679 -9.99961 -9.23475 -9.23173 -9.22883 -9.21671 -7.06090 -7.05788 -7.05497 -7.04676 -7.04535 -7.04360 -7.04256 -7.04241 -7.04063 -7.03953 -7.02886 -7.02728 -1.05696 -0.96863 -0.95447 -0.88770 -0.86946 -0.82989 -0.82198 -0.75485 -0.73206 -0.66132 -0.61372 -0.59021 -0.54640 -0.51882 -0.48060 -0.45559 -0.45044 -0.43856 -0.43207 -0.42422 -0.40878 -0.38413 -0.36778 -0.35775 -0.32986 -0.32849 -0.32596 -0.31551 -0.30705 -0.29648 -0.28999 -0.27518 -0.27055 -0.25705 -0.24712 -0.11659 -0.10039 -0.08000 -0.05816 -0.02052 0.01258 0.02658 0.02778 0.04636 0.14140 0.16154 0.17190 0.17890 0.21215 0.22238 0.23130 0.24905 0.25605 0.27887 0.28527 0.30601 0.31560 0.32827 0.33313 0.35306 0.36664 0.37248 0.39568 0.41098 0.42027 0.43426 0.45164 0.47059 0.48562 0.50744 0.53312 0.54713 0.56887 0.58305 0.58977 0.60057 0.62531 0.62699 0.63800 0.64962 0.66040 0.66977 0.68853 0.69928 0.71219 0.74339 0.75154 0.78196 0.78773 0.80673 0.81501 0.84398 0.85794 0.91099 0.91597 0.94484 0.99906 1.03326 1.05603 1.09484 1.14628 1.16820 1.22977 1.39723 1.54401 1.66587 5.80112 5.80618 5.83366 5.83441 5.84463 5.85716 5.86437 5.86787 5.88229 5.88725 5.90155 5.95162 8.68678 8.85996 8.91410 8.94826 22.20254 22.44476 22.48543 22.55479 22.61764 22.71862 31.48763 41.42237 41.51152 217.58431 217.78374 217.84541 217.87302 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 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S 0.74384 1.22399 0.97513 1.00868 1.10061 0.91708 1.79652 1.78909 1.80229 0.22710 0.22780 0.22708 0.85263 0.75679 0.92041 0.77093 0.64302 0.93029 0.74385 1.22399 0.97510 1.00901 1.10001 0.91660 1.79983 1.78598 1.80193 0.22687 0.22815 0.22730 0.89434 0.71626 0.91385 0.83305 0.58142 0.93469 0.74385 1.22399 0.97508 1.00896 1.09963 0.91625 1.78116 1.80450 1.80217 0.22861 0.22638 0.22728 0.65423 0.95495 0.91704 0.49335 0.91724 0.93738 0.74384 1.22400 0.97493 1.00908 1.10023 0.90224 1.80073 1.78578 1.80169 0.22667 0.22808 0.22735 0.90678 0.71487 0.91038 0.84367 0.56616 0.93581 1.13230 0.85943 0.95509 0.86751 1.08571 1.21080 1.17480 0.27366 0.42712 0.38405 1.13253 0.85914 0.97904 0.85316 1.20553 1.07283 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259.88169999999997 AuxInfo=1/0/N:10,9,11,8,12,13,2,1,3,4,7,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,13.1/rA:14ClClClClOO1N2C3C3C3C3C3C3H/rB:;;;;;;s7;s1s8;s2s9;s3s10;s4s7s11;s5s6s8;s5;/rC:;;;;;;;;;;;;;; 0.000000 3.227774 0.000000 5.581645 3.236968 0.000000 6.372769 5.583041 3.263662 0.000000 4.276897 6.329994 6.700389 5.212507 0.000000 3.172723 5.773634 6.891074 6.114312 2.326862 0.000000 4.076082 4.591644 4.061529 2.690185 2.808893 3.486728 0.000000 2.805988 4.098425 4.585397 3.981088 2.388484 2.451348 1.362121 0.000000 1.795677 2.791731 4.111936 4.578274 3.596669 3.121755 2.420639 1.417079 0.000000 2.794014 1.789954 2.796772 4.103462 4.745361 4.475262 2.801754 2.439659 1.420863 0.000000 4.108459 2.785146 1.790361 2.803574 4.965679 5.124675 2.419674 2.795534 2.450798 1.416416 0.000000 4.565359 4.087133 2.808070 1.808759 4.100305 4.658434 1.333211 2.338993 2.770268 2.424101 1.420031 0.000000 3.175499 5.357662 6.089204 5.104715 1.388509 1.248297 2.438746 1.509070 2.566947 3.847736 4.300937 3.683606 0.000000 4.831436 7.174135 7.670181 6.091702 0.996359 2.418009 3.731376 3.259020 4.408889 5.640887 5.922898 5.046651 1.960694 0.000000 0.5787195 0.4025666 0.2430025 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= 154 154 155 155 155 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 4656 NPrTT= 22427 LenC2= 3903 LenP2D= 12410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.15D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2273.56318981483 -2272.93986899792 0.623320816909 -2273.53628008447 -0.596411086552 -2273.67752024204 -0.141240157565 -2273.73713385744 -0.059613615401 -2273.75950691868 -0.022373061241 -2273.76560436379 -0.006097445108 -2273.76599037107 -0.000386007280 -2273.76607372926 -0.000083358195 -2273.76607813932 -0.000004410054 -2273.76607943072 -0.000001291401 -2273.76623658150 -0.000157150781 -2273.76623623699 0.000000344509 -2273.76623628123 -0.000000044239 -2273.76623691364 -0.000000632413 -2273.76623699168 -0.000000078032 -2273.76623699656 -0.000000004886 -2273.76623699662 -0.000000000060 -2273.76623699665 -0.000000000034 -2273.76623699667 -0.000000000017 -2273.76623700 20 2.267807431235e+03 -7.796616719794e+03 2.050034056259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884429. IVT= 101234 IEndB= 101234 NGot= 402653184 MDV= 311014736 LenX= 311014736 LenY= 310987399 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13446064e-01 -2.79333889e-01 -5.21785292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 17 8 8 7 6 6 6 6 6 6 1 -0.015633525 -0.027412879 -0.002233474 0.012176514 -0.022924534 -0.001238785 0.029966528 -0.001635668 -0.000412110 0.025874919 0.031102375 0.001388341 0.009530213 0.011138212 -0.022127251 -0.015555589 -0.011303915 0.021800819 0.010251227 -0.008056264 -0.001847420 0.003367891 0.017744746 -0.003693902 0.002830350 0.004911479 0.002813488 0.001140006 -0.005864336 -0.000021212 -0.000162764 0.001604444 -0.000084224 -0.033386986 0.009262324 0.002194773 -0.018780265 -0.000147530 0.000613534 -0.011618518 0.001581547 0.002847422 0.033386986 0.013853805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2273.78229663535 -2273.78234962586 -0.000052990510 -2273.78234930135 0.000000324516 -2273.78235006188 -0.000000760529 -2273.78235018740 -0.000000125519 -2273.78235025516 -0.000000067762 -2273.78235025656 -0.000000001405 -2273.78235025671 -0.000000000147 -2273.78235025670 0.000000000011 -2273.78235025668 0.000000000020 -2273.78235026 10 2.266817223740e+03 -7.737834751434e+03 2.021306706931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884429. IVT= 101234 IEndB= 101234 NGot= 402653184 MDV= 311014736 LenX= 311014736 LenY= 310987399 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.755185 -100.751667 -100.747522 -100.734254 -18.836757 -18.796988 -14.063833 -10.071645 -10.043559 -10.037142 -10.032275 -10.029174 -10.015607 -9.233951 -9.230395 -9.226257 -9.213067 -7.060564 -7.056928 -7.052846 -7.045945 -7.044676 -7.042413 -7.041209 -7.039358 -7.038194 -7.037085 -7.025298 -7.024024 -1.047054 -0.967096 -0.950120 -0.872029 -0.849402 -0.814474 -0.804271 -0.749992 -0.732290 -0.655644 -0.609399 -0.590032 -0.538898 -0.509733 -0.475247 -0.449829 -0.443654 -0.435658 -0.432151 -0.418754 -0.408639 -0.375802 -0.363160 -0.360946 -0.327129 -0.324876 -0.323133 -0.311144 -0.305395 -0.296132 -0.289328 -0.277778 -0.274167 -0.261124 -0.252520 -0.129058 -0.109145 -0.101043 -0.065190 -0.052573 -0.021719 -0.007598 0.018608 0.034343 0.118519 0.150684 0.160319 0.177322 0.208829 0.219005 0.223288 0.228957 0.254661 0.267567 0.287320 0.303127 0.310145 0.318891 0.321994 0.335156 0.356571 0.365281 0.380730 0.405007 0.411733 0.427842 0.451953 0.458957 0.469074 0.478682 0.512894 0.539619 0.564511 0.578438 0.588342 0.600592 0.617345 0.628121 0.631999 0.645009 0.656681 0.673371 0.681026 0.696094 0.713869 0.742001 0.751596 0.777236 0.784184 0.798734 0.815827 0.840499 0.853696 0.896859 0.904957 0.933123 0.973310 1.010101 1.050006 1.094716 1.126520 1.165304 1.219149 1.379560 1.539467 1.656646 5.797156 5.805969 5.833586 5.834220 5.841756 5.856232 5.864407 5.870474 5.880621 5.887560 5.903028 5.952400 8.643150 8.809674 8.882425 8.918614 22.191669 22.433705 22.468716 22.526325 22.588621 22.678300 31.475608 41.416582 41.500925 217.530277 217.719045 217.802758 217.834847 137.016799 137.016802 137.016791 137.016807 29.115899 29.116944 22.044440 15.956570 15.955805 15.955651 15.955099 15.954755 15.954144 21.398467 21.398536 21.398543 21.398364 20.478293 20.478454 20.478424 20.498039 20.499102 20.498044 20.499061 20.478544 20.498080 20.499007 20.497610 20.498836 2.509310 2.852055 1.869728 2.267298 2.392197 2.940675 2.863108 2.452279 2.410845 2.073436 2.092669 2.103975 1.517831 1.866796 2.142158 1.615735 2.091668 2.316610 2.061064 2.003020 2.007978 1.601925 2.281810 1.822189 2.278031 2.332532 2.333541 2.252115 2.403302 2.469075 2.522584 2.248454 2.294661 2.141220 2.404825 1.990691 1.933086 2.756298 2.359797 2.845563 3.174868 2.979728 1.773689 2.095761 2.851137 1.470659 2.203010 1.293248 1.607700 1.598119 1.880516 1.772001 1.542910 1.656647 2.184065 1.589215 1.883285 2.080837 2.361652 2.179672 1.785097 1.986888 2.112770 2.148941 1.766867 1.922122 2.311602 3.216597 3.542192 2.727396 3.349032 2.783132 2.835637 2.642328 2.865938 2.834239 2.710107 2.992688 2.953980 2.878403 3.086277 2.958787 2.851383 2.895462 2.913455 2.585690 2.746718 2.790635 3.018734 2.872751 2.841658 2.975261 2.980838 2.950301 2.974225 2.840748 2.922594 2.894437 3.236111 2.992083 3.787944 4.059316 4.293072 4.173172 4.785905 5.212676 16.521741 16.517863 16.541867 16.548707 16.520435 16.512362 16.511723 16.574337 16.572961 16.586527 16.523165 16.502120 34.801306 34.884755 34.930984 34.931148 57.409336 57.408542 57.404011 57.394661 57.393373 57.386407 80.069273 105.856018 105.842497 561.773580 561.975988 562.070069 562.108501 2.266817223740D+03 PT901.700S 2017-06-12T18:49:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O N C C C C C C H 0.086722 0.087780 0.087950 0.097701 -0.370472 -0.201300 0.082958 0.125980 -0.251366 0.108711 -0.008000 -0.360237 0.118010 0.395562 0.00000 -18.79699 -14.06383 -10.07165 -10.04356 -10.03714 -10.03227 -10.02917 -10.01561 -9.23395 -9.23040 -9.22626 -9.21307 -7.06056 -7.05693 -7.05285 -7.04595 -7.04468 -7.04241 -7.04121 -7.03936 -7.03819 -7.03708 -7.02530 -7.02402 -1.04705 -0.96710 -0.95012 -0.87203 -0.84940 -0.81447 -0.80427 -0.74999 -0.73229 -0.65564 -0.60940 -0.59003 -0.53890 -0.50973 -0.47525 -0.44983 -0.44365 -0.43566 -0.43215 -0.41875 -0.40864 -0.37580 -0.36316 -0.36095 -0.32713 -0.32488 -0.32313 -0.31114 -0.30540 -0.29613 -0.28933 -0.27778 -0.27417 -0.26112 -0.25252 -0.12906 -0.10915 -0.10104 -0.06519 -0.05257 -0.02172 -0.00760 0.01861 0.03434 0.11852 0.15068 0.16032 0.17732 0.20883 0.21900 0.22329 0.22896 0.25466 0.26757 0.28732 0.30313 0.31014 0.31889 0.32199 0.33516 0.35657 0.36528 0.38073 0.40501 0.41173 0.42784 0.45195 0.45896 0.46907 0.47868 0.51289 0.53962 0.56451 0.57844 0.58834 0.60059 0.61734 0.62812 0.63200 0.64501 0.65668 0.67337 0.68103 0.69609 0.71387 0.74200 0.75160 0.77724 0.78418 0.79873 0.81583 0.84050 0.85370 0.89686 0.90496 0.93312 0.97331 1.01010 1.05001 1.09472 1.12652 1.16530 1.21915 1.37956 1.53947 1.65665 5.79716 5.80597 5.83359 5.83422 5.84176 5.85623 5.86441 5.87047 5.88062 5.88756 5.90303 5.95240 8.64315 8.80967 8.88243 8.91861 22.19167 22.43370 22.46872 22.52632 22.58862 22.67830 31.47561 41.41658 41.50092 217.53028 217.71904 217.80276 217.83485 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.75519 -100.75167 -100.74752 -100.73425 -18.83676 -18.79699 -14.06383 -10.07165 -10.04356 -10.03714 -10.03227 -10.02917 -10.01561 -9.23395 -9.23040 -9.22626 -9.21307 -7.06056 -7.05693 -7.05285 -7.04595 -7.04468 -7.04241 -7.04121 -7.03936 -7.03819 -7.03708 -7.02530 -7.02402 -1.04705 -0.96710 -0.95012 -0.87203 -0.84940 -0.81447 -0.80427 -0.74999 -0.73229 -0.65564 -0.60940 -0.59003 -0.53890 -0.50973 -0.47525 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S 0.74386 1.22397 0.97535 1.00898 1.10229 0.91977 1.79737 1.78715 1.80227 0.22724 0.22827 0.22732 0.86057 0.72782 0.91739 0.80669 0.64313 0.94103 0.74386 1.22397 0.97530 1.00918 1.10214 0.91715 1.79921 1.78541 1.80218 0.22708 0.22842 0.22742 0.88449 0.70588 0.91532 0.83661 0.60069 0.94419 0.74386 1.22397 0.97532 1.00911 1.10205 0.91713 1.78020 1.80445 1.80215 0.22896 0.22655 0.22744 0.63794 0.95233 0.91467 0.51632 0.92793 0.94423 0.74386 1.22397 0.97519 1.00947 1.10043 0.90887 1.79901 1.78595 1.80191 0.22716 0.22850 0.22760 0.88047 0.71106 0.90996 0.84491 0.61777 0.95303 1.13238 0.85935 0.95878 0.88737 1.07929 1.17810 1.18351 0.28462 0.39946 0.41497 1.13258 0.85910 0.98214 0.85864 1.20380 1.09171 1.06708 0.33198 0.35299 0.31794 1.15969 0.83034 0.88773 0.73173 0.98104 1.10831 0.85540 -0.10477 0.17638 0.26473 1.17433 0.81399 0.76730 0.36324 0.90112 0.86878 0.81735 -0.04070 0.01031 0.20807 1.17443 0.81384 0.73636 0.74153 0.88181 0.83686 0.83590 -0.06002 0.00032 0.24165 1.17444 0.81395 0.74626 0.58481 0.89880 0.82133 0.83325 -0.14348 -0.07688 0.23611 1.17442 0.81392 0.73871 0.67600 0.79407 0.91856 0.84515 -0.04619 -0.15814 0.23567 1.17436 0.81409 0.74733 0.62113 0.88081 0.83573 0.83465 0.17660 0.03497 0.22091 1.17460 0.81392 0.80606 0.23142 0.90725 0.76559 0.77594 0.14664 0.13724 0.10888 0.47051 0.13503 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O N C C C C C C H 0.059520 0.071482 0.065384 0.050876 -0.377822 -0.197954 0.109419 0.116214 -0.202681 0.111401 0.007831 -0.340583 0.132452 0.394461 0.00000 -9.04630253e-03 -1.77340355e-01 -3.78299866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0230 -0.4508 -0.9615 1.0622 -95.0008 -102.9310 -101.8819 -6.0199 5.3987 1.3286 4.9371 -2.9931 -1.9440 -6.0199 5.3987 1.3286 -154.1151 35.9405 4.2025 -45.9171 43.4749 -23.8908 -37.9243 16.4918 1.8996 -1.1192 -2614.1649 -1963.7078 -157.6701 -216.9184 84.8291 -78.2403 11.4757 -24.9571 11.1635 -751.6888 -512.0864 -366.6045 -4.8949 -5.1992 -28.3435 0 -2273.7823503 6.153E-9 7.226E-5 3.6705797,-2.2252657,-1.4453141,-4.4756442,4.0137858,0.9878162 C01 [X(C6H1Cl4N1O2)] -0.0090463 -0.1773404 -0.3782999 @ 0.000000208 -0.000010067 -0.000003662 0.000015285 -0.000008361 0.000004006 0.000134809 0.000003335 0.000012213 -0.000075161 -0.000088027 0.000021633 0.000024653 -0.000020408 -0.000004100 0.000036952 0.000012410 -0.000035885 -0.000068974 -0.000126986 0.000018603 0.000086976 0.000151956 -0.000006673 0.000053091 -0.000009166 0.000012287 -0.000009091 0.000045779 -0.000002339 -0.000280956 0.000024887 0.000000093 0.000166628 0.000078838 -0.000057169 -0.000066433 -0.000051869 0.000037079 -0.000017988 -0.000002321 0.000003916 259.88169999999997 AuxInfo=1/0/N:10,9,11,8,12,13,2,1,3,4,7,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,13.1/rA:14ClClClClOO1N2C3C3C3C3C3C3H/rB:;;;;;;s7;s1s8;s2s9;s3s10;s4s7s11;s5s6s8;s5;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000082646 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6HCl4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.88169999999997 0 1 AuxInfo=1/0/N:10,9,11,8,12,13,2,1,3,4,7,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,13.1/rA:14ClClClClOO1N2C3C3C3C3C3C3H/rB:;;;;;;s7;s1s8;s2s9;s3s10;s4s7s11;s5s6s8;s5;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2725.inp" -scrdir="/scratch/" chk=000082646-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000082646 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 35 16 16 14 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 0 0 2 0 0 0 0 0 0 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 (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| 0.000336 0.000090 0.020948 0.006984 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.087386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1175.9284345245 164 364 164 64 64 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.88169999999997 AuxInfo=1/0/N:10,9,11,8,12,13,2,1,3,4,7,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,13.1/rA:14ClClClClOO1N2C3C3C3C3C3C3H/rB:;;;;;;s7;s1s8;s2s9;s3s10;s4s7s11;s5s6s8;s5;/rC:;;;;;;;;;;;;;; 0.000000 3.227773 0.000000 5.581645 3.236967 0.000000 6.372769 5.583041 3.263663 0.000000 4.276898 6.329994 6.700390 5.212507 0.000000 3.172724 5.773634 6.891074 6.114313 2.326862 0.000000 4.076082 4.591643 4.061530 2.690185 2.808893 3.486728 0.000000 2.805988 4.098425 4.585397 3.981088 2.388485 2.451348 1.362121 0.000000 1.795676 2.791731 4.111937 4.578274 3.596669 3.121755 2.420639 1.417079 0.000000 2.794013 1.789953 2.796772 4.103463 4.745361 4.475262 2.801755 2.439659 1.420863 0.000000 4.108459 2.785145 1.790361 2.803574 4.965680 5.124676 2.419675 2.795534 2.450799 1.416417 0.000000 4.565359 4.087133 2.808070 1.808759 4.100305 4.658435 1.333211 2.338993 2.770269 2.424102 1.420031 0.000000 3.175500 5.357662 6.089204 5.104716 1.388509 1.248297 2.438745 1.509071 2.566947 3.847737 4.300938 3.683607 0.000000 4.831436 7.174135 7.670181 6.091702 0.996359 2.418009 3.731376 3.259020 4.408889 5.640887 5.922899 5.046652 1.960694 0.000000 C6HCl4NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.88169999999997 AuxInfo=1/0/N:10,9,11,8,12,13,2,1,3,4,7,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.2,13.1/rA:14ClClClClOO1N2C3C3C3C3C3C3H/rB:;;;;;;s7;s1s8;s2s9;s3s10;s4s7s11;s5s6s8;s5;/rC:;;;;;;;;;;;;;; 0.5787194 0.4025666 0.2430025 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= 4656 NPrTT= 22427 LenC2= 3903 LenP2D= 12410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.15D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 154 154 154 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -2273.58430988804 -2272.93315600031 0.651153887731 -2273.58073196169 -0.647575961374 -2273.68384087903 -0.103108917341 -2273.75369709382 -0.069856214794 -2273.77390186149 -0.020204767672 -2273.78157008661 -0.007668225117 -2273.78207848048 -0.000508393866 -2273.78212590490 -0.000047424420 -2273.78213182825 -0.000005923353 -2273.78213348579 -0.000001657543 -2273.78238084729 -0.000247361497 -2273.78237962042 0.000001226867 -2273.78238121995 -0.000001599533 -2273.78238128240 -0.000000062447 -2273.78238137163 -0.000000089229 -2273.78238137640 -0.000000004768 -2273.78238137649 -0.000000000090 -2273.78238137649 0.000000000002 -2273.78238137651 -0.000000000022 -2273.78238138 20 2.266817064432e+03 -7.737834188440e+03 2.021306308106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884689. IVT= 101494 IEndB= 101494 NGot= 402653184 MDV= 311014476 LenX= 311014476 LenY= 310987139 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= 13530 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93787865. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.42D-14 2.22D-09 XBig12= 3.92D+02 7.33D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.42D-14 2.22D-09 XBig12= 1.13D+02 2.04D+00. 42 vectors produced by pass 2 Test12= 1.42D-14 2.22D-09 XBig12= 1.12D+00 2.11D-01. 42 vectors produced by pass 3 Test12= 1.42D-14 2.22D-09 XBig12= 3.18D-03 7.31D-03. 42 vectors produced by pass 4 Test12= 1.42D-14 2.22D-09 XBig12= 1.97D-06 1.63D-04. 20 vectors produced by pass 5 Test12= 1.42D-14 2.22D-09 XBig12= 5.38D-10 2.86D-06. 3 vectors produced by pass 6 Test12= 1.42D-14 2.22D-09 XBig12= 1.51D-13 6.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.106 7.082 142.900 2.055 2.439 49.016 334.613 27.145 293.063 14.506 12.430 84.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.300S 2017-06-12T18:51:30.000+02:00 -100.75519 -100.75166 -100.74752 -100.73427 -18.83676 -18.79699 -14.06384 -10.07165 -10.04357 -10.03714 -10.03228 -10.02918 -10.01561 -9.23396 -9.23039 -9.22626 -9.21308 -7.06057 -7.05692 -7.05284 -7.04595 -7.04468 -7.04241 -7.04120 -7.03937 -7.03819 -7.03708 -7.02531 -7.02404 -1.04706 -0.96710 -0.95013 -0.87203 -0.84940 -0.81448 -0.80428 -0.74999 -0.73229 -0.65565 -0.60940 -0.59003 -0.53890 -0.50974 -0.47525 -0.44983 -0.44366 -0.43566 -0.43215 -0.41876 -0.40864 -0.37580 -0.36316 -0.36095 -0.32714 -0.32488 -0.32312 -0.31115 -0.30540 -0.29614 -0.28933 -0.27778 -0.27417 -0.26113 -0.25252 -0.12906 -0.10915 -0.10105 -0.06519 -0.05258 -0.02172 -0.00760 0.01861 0.03434 0.11852 0.15067 0.16032 0.17733 0.20881 0.21899 0.22321 0.22893 0.25468 0.26758 0.28734 0.30313 0.31015 0.31886 0.32201 0.33517 0.35655 0.36527 0.38072 0.40500 0.41175 0.42785 0.45198 0.45895 0.46905 0.47867 0.51289 0.53964 0.56452 0.57844 0.58830 0.60058 0.61734 0.62812 0.63202 0.64500 0.65668 0.67337 0.68101 0.69609 0.71386 0.74197 0.75161 0.77721 0.78419 0.79873 0.81581 0.84051 0.85367 0.89680 0.90499 0.93313 0.97334 1.01012 1.05002 1.09471 1.12660 1.16529 1.21918 1.37952 1.53947 1.65663 5.79715 5.80597 5.83360 5.83421 5.84176 5.85626 5.86442 5.87048 5.88062 5.88756 5.90303 5.95241 8.64314 8.80968 8.88242 8.91861 22.19166 22.43370 22.46871 22.52632 22.58861 22.67829 31.47560 41.41658 41.50092 217.53027 217.71904 217.80276 217.83484 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O O N C C C C C C H 0.059520 0.071478 0.065361 0.050851 -0.377832 -0.197955 0.109453 0.116119 -0.202696 0.111477 0.007881 -0.340597 0.132475 0.394465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl O O N C C C C C C 0.059520 0.071478 0.065361 0.050851 0.016632 -0.197955 0.109453 0.116119 -0.202696 0.111477 0.007881 -0.340597 0.132475 0.00000 5.67584098e-02 1.62852463e-01 -3.80625558e-01 1.69105659e+02 7.08217813e+00 1.42899744e+02 2.05516614e+00 2.43889733e+00 4.90161293e+01 -0.0018 0.0030 0.0032 1.6811 5.7925 5.8861 32.1880 47.9967 75.1449 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 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 32.1671 47.9923 75.1439 115.8772 142.2431 194.1524 199.0538 207.5290 252.4138 290.6492 300.7749 320.5712 341.9886 395.8108 488.2350 498.8888 565.8854 570.6695 605.0604 643.3005 666.1714 718.8460 767.4615 784.1478 860.7411 1007.3397 1054.9205 1191.1794 1278.2152 1283.6797 1320.0347 1373.8421 1480.8132 1520.7450 1649.4836 3511.5869 11.4372 19.7097 32.9690 12.4328 10.4414 30.2939 25.2375 34.2665 12.1217 14.4841 13.1168 28.0196 25.3980 9.9026 6.3752 9.1518 6.3055 11.8118 1.6105 5.8377 7.4240 8.4066 12.5325 12.0991 11.5920 10.1884 3.3660 4.2659 3.4437 11.7173 11.7181 6.9653 12.0168 12.4500 10.1509 1.0641 0.0070 0.0267 0.1097 0.0984 0.1245 0.6728 0.5892 0.8695 0.4550 0.7209 0.6991 1.6965 1.7501 0.9141 0.8954 1.3420 1.1897 2.2664 0.3474 1.4234 1.9411 2.5594 4.3491 4.3833 5.0600 6.0912 2.2070 3.5663 3.3150 11.3761 12.0304 7.7458 15.5253 16.9642 16.2724 7.7312 1.7716 0.1836 0.0391 0.7896 0.7767 0.1486 0.0118 0.0106 0.5503 0.5901 0.8484 0.8811 1.6471 0.2031 5.0033 22.0437 75.0627 1.8762 142.7229 22.4732 43.9888 21.0088 42.0720 13.8759 5.9913 88.0513 229.5715 70.4001 188.0801 134.2914 37.6135 67.6625 31.5864 15.1052 213.9974 51.0448 17 17 17 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