Gaussian 09 GINC-KIMIK2099 CBGUSER 000005977 EM64L-G09RevD.01 14-Apr-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 170.40119999999996 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(5,6,7)/rA:15ClClClOCCCCHHHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19649.inp" -scrdir="/scratch/" chk=000005977.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 000005977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 5 5 5 7 7 7 8 8 8 6 6 6 5 15 6 7 8 9 10 11 12 13 14 1.8038 1.7986 1.8039 1.4362 0.9726 1.5598 1.5392 1.538 1.0969 1.094 1.095 1.0949 1.0971 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 6 6 7 1 1 1 2 2 3 5 5 5 9 9 10 5 5 5 12 12 13 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 6 7 8 7 8 8 2 3 5 3 5 5 9 10 11 10 11 11 12 13 14 13 14 14 108.3374 108.7875 106.7891 105.9724 113.4388 113.2669 108.131 107.4475 106.6117 111.572 107.4247 112.042 111.4581 110.7441 112.3114 111.5954 107.7027 105.5237 108.6605 111.8661 110.7261 112.1818 105.3708 108.7127 107.6705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 7 8 1 2 3 1 2 3 1 2 3 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 -179.6978 -56.912 58.2042 -61.319 178.1561 57.7403 179.9936 59.4687 -60.947 56.2402 -64.2847 175.2995 57.142 177.5991 -60.0978 176.9739 -62.569 59.7341 -56.5136 63.9435 -173.7534 57.01 -60.1983 179.4861 -62.1807 -179.389 60.2954 171.2067 53.9983 -66.3173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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 15 15 15 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= 2775 NPrTT= 12747 LenC2= 2597 LenP2D= 8406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.88D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00263 0.00992 0.01234 0.04127 0.05360 0.05364 0.05655 0.05761 0.06603 0.06850 0.08561 0.08793 0.14251 0.15142 0.15999 0.16000 0.16002 0.16110 0.16118 0.16638 0.17052 0.17678 0.21742 0.25530 0.26165 0.26628 0.27157 0.28635 0.31805 0.34019 0.34030 0.34279 0.34329 0.34376 0.34451 0.37064 0.40780 0.52545 RFO step: Lambda=-3.56918183D-07. 1 2 3 0.00129628 0.00000148 0.00000000 0.00000142 0.00000020 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 A21 A22 A23 A24 A25 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 3.51700 3.54553 3.51697 2.79134 1.87175 2.95542 2.92325 2.92351 2.08938 2.08373 2.08125 2.08134 2.08967 2.08374 1.88504 1.79467 1.91834 1.91842 1.94411 1.94451 1.93877 1.88231 1.88294 1.94830 1.88269 1.91677 1.94835 1.89445 1.95290 1.93084 1.88434 1.89515 1.90472 1.93134 1.89425 1.95289 1.89453 1.90523 1.88411 -3.13984 -1.06805 1.07104 -1.05206 -3.13888 1.05699 -3.10573 1.09064 -0.99667 1.00188 -1.08493 3.11094 1.14919 -3.05637 -0.92850 3.12657 -1.07899 1.04888 -0.97782 1.09980 -3.05551 0.94075 -1.13635 3.06963 -1.03690 -3.11400 1.09198 3.06772 0.99062 -1.08659 -0.00013 0.00021 -0.00012 0.00005 0.00005 0.00003 -0.00002 -0.00003 0.00003 -0.00003 0.00006 0.00005 0.00005 -0.00003 -0.00008 -0.00005 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00005 -0.00002 0.00005 -0.00005 0.00005 0.00001 -0.00006 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00001 -0.00041 0.00029 -0.00039 0.00017 -0.00006 -0.00021 -0.00004 -0.00004 -0.00005 0.00002 -0.00003 -0.00003 -0.00005 0.00001 -0.00002 0.00012 -0.00014 -0.00011 0.00003 0.00005 0.00005 0.00009 0.00024 -0.00005 0.00010 -0.00027 -0.00008 0.00019 0.00012 -0.00010 -0.00008 -0.00008 -0.00006 0.00007 0.00012 0.00009 -0.00018 -0.00003 -0.00008 -0.00012 -0.00009 -0.00020 0.00035 0.00045 0.00056 0.00043 0.00053 0.00064 0.00031 0.00041 0.00052 0.00080 0.00090 0.00083 0.00088 0.00098 0.00091 0.00100 0.00110 0.00103 0.00060 0.00070 0.00067 0.00049 0.00059 0.00056 0.00038 0.00048 0.00045 -0.00065 0.00142 -0.00059 0.00046 0.00014 0.00009 -0.00014 -0.00021 0.00010 -0.00003 0.00017 0.00016 0.00016 -0.00006 -0.00063 -0.00085 -0.00022 -0.00009 0.00033 0.00035 0.00038 -0.00032 0.00018 0.00037 -0.00036 -0.00013 0.00022 -0.00033 -0.00006 -0.00006 0.00017 0.00033 -0.00003 0.00031 -0.00039 -0.00025 0.00014 0.00003 0.00016 -0.00073 -0.00090 -0.00063 -0.00006 0.00018 0.00058 0.00052 0.00076 0.00116 -0.00048 -0.00024 0.00016 -0.00005 -0.00008 -0.00021 -0.00102 -0.00105 -0.00118 -0.00004 -0.00007 -0.00020 0.00201 0.00190 0.00210 0.00290 0.00278 0.00299 0.00193 0.00181 0.00202 -0.00106 0.00172 -0.00098 0.00063 0.00007 -0.00012 -0.00019 -0.00025 0.00005 -0.00001 0.00014 0.00013 0.00011 -0.00005 -0.00066 -0.00073 -0.00036 -0.00020 0.00036 0.00040 0.00042 -0.00023 0.00041 0.00033 -0.00027 -0.00040 0.00014 -0.00013 0.00006 -0.00016 0.00009 0.00025 -0.00009 0.00037 -0.00027 -0.00016 -0.00003 0.00001 0.00007 -0.00085 -0.00099 -0.00083 0.00029 0.00063 0.00114 0.00095 0.00129 0.00180 -0.00017 0.00017 0.00068 0.00075 0.00082 0.00062 -0.00014 -0.00008 -0.00027 0.00096 0.00103 0.00083 0.00261 0.00260 0.00277 0.00339 0.00337 0.00355 0.00231 0.00229 0.00247 3.51594 3.54724 3.51599 2.79197 1.87183 2.95530 2.92307 2.92326 2.08942 2.08372 2.08138 2.08147 2.08978 2.08369 1.88439 1.79394 1.91798 1.91822 1.94447 1.94491 1.93919 1.88208 1.88335 1.94863 1.88242 1.91637 1.94848 1.89432 1.95295 1.93068 1.88443 1.89540 1.90463 1.93171 1.89398 1.95273 1.89450 1.90524 1.88419 -3.14069 -1.06904 1.07021 -1.05178 -3.13825 1.05813 -3.10478 1.09193 -0.99487 1.00171 -1.08476 3.11162 1.14994 -3.05555 -0.92788 3.12643 -1.07906 1.04861 -0.97686 1.10083 -3.05468 0.94336 -1.13375 3.07240 -1.03351 -3.11063 1.09553 3.07003 0.99291 -1.08412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000044 0.004688 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.295823e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 5 5 5 7 7 7 8 8 8 6 6 6 5 15 6 7 8 9 10 11 12 13 14 1.8611 1.8762 1.8611 1.4771 0.9905 1.5639 1.5469 1.5471 1.1057 1.1027 1.1013 1.1014 1.1058 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 4 4 4 6 6 7 1 1 1 2 2 3 5 5 5 9 9 10 5 5 5 12 12 13 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 6 7 8 7 8 8 2 3 5 3 5 5 9 10 11 10 11 11 12 13 14 13 14 14 108.0049 102.827 109.9126 109.9172 111.3894 111.4125 111.0835 107.8484 107.8845 111.6296 107.87 109.8229 111.632 108.5442 111.8927 110.6293 107.9647 108.5839 109.1324 110.6577 108.5323 111.8923 108.5487 109.1619 107.9517 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 15 15 15 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 8 8 8 8 8 8 8 8 6 7 8 1 2 3 1 2 3 1 2 3 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 -179.8998 -61.1946 61.3663 -60.2788 -179.8446 60.5612 -177.9453 62.489 -57.1052 57.4036 -62.1621 178.2436 65.8437 -175.1171 -53.199 179.1393 -61.8215 60.0966 -56.0251 63.0141 -175.0679 53.9013 -65.1079 175.8769 -59.41 -178.4192 62.5657 175.7674 56.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.40119999999996 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(5,6,7)/rA:15ClClClOCCCCHHHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 2.904185 0.000000 2.892789 2.903767 0.000000 3.112146 4.053936 3.069944 0.000000 2.784909 2.788089 2.783048 1.436174 0.000000 1.803848 1.798581 1.803856 2.436882 1.559776 0.000000 4.193395 3.238351 3.244954 2.389277 1.539169 2.590722 0.000000 3.191852 3.287871 4.187582 2.375627 1.537984 2.587181 2.491535 0.000000 4.967717 4.244917 4.208491 2.626726 2.183623 3.539063 1.096899 2.706354 0.000000 4.559899 2.872150 3.681332 3.362898 2.200969 2.892745 1.093962 2.789440 1.769097 0.000000 4.535334 3.618297 2.841510 2.662110 2.192846 2.860553 1.094968 3.462881 1.745005 1.778269 0.000000 2.804636 3.731314 4.516992 2.625105 2.195105 2.879250 3.462538 1.094886 3.687164 3.830954 4.331501 0.000000 4.185494 4.267248 4.963183 2.634401 2.182476 3.536967 2.685708 1.097067 2.434687 3.070017 3.684435 1.743302 0.000000 3.564797 2.909686 4.566838 3.351909 2.198414 2.869043 2.807237 1.094091 3.129914 2.662821 3.835720 1.778889 1.768974 0.000000 3.982574 4.751855 3.945473 0.972595 1.971661 3.285905 2.514004 2.507781 2.320317 3.523428 2.881130 2.843887 2.335346 3.527802 0.000000 1.2757508 1.0506362 1.0439038 -10.00143 -9.90291 -9.90209 -9.20658 -9.19619 -9.19571 -7.03286 -7.02265 -7.02220 -7.01805 -7.01799 -7.00766 -7.00746 -7.00721 -7.00695 -0.96942 -0.87956 -0.77303 -0.76614 -0.72859 -0.64554 -0.61597 -0.53244 -0.47286 -0.45405 -0.44356 -0.42102 -0.39482 -0.38612 -0.36272 -0.36177 -0.32921 -0.30692 -0.30575 -0.30246 -0.28557 -0.27222 -0.27086 -0.25920 -0.23333 -0.05991 -0.02951 -0.02336 0.03845 0.10155 0.11157 0.11293 0.12466 0.13920 0.16096 0.17457 0.18008 0.19841 0.20973 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0.00115 0.10536 -0.00270 -0.01370 -0.00042 -0.00006 0.00740 -0.07288 -0.08420 0.04596 0.00782 -0.00088 -0.00085 -0.03021 0.05953 -0.00116 0.12803 -0.02675 0.01303 0.01906 0.04947 0.05959 -0.08330 0.00401 0.00265 -0.06431 0.01131 0.03835 -0.12276 -0.00009 -0.00105 0.07023 0.00373 0.09332 0.01306 -0.05548 -0.00714 -0.02887 0.00306 0.06853 -0.00240 0.04945 -0.29085 -0.23204 -0.00214 -0.05139 -0.26181 0.08263 -0.06848 -0.03005 -0.01474 -0.11262 0.13356 0.83014 -0.18694 -0.01413 0.01770 0.57109 -0.30080 0.01754 -0.66651 -0.34581 0.18427 -0.25408 0.01137 -0.59906 0.00075 -0.00397 -0.00961 -0.00861 -0.00070 -0.00114 0.00353 0.02043 0.00022 -0.00324 0.00273 -0.01832 0.00289 -0.00837 0.01256 0.00132 -0.02522 -0.00030 0.00053 -0.00382 0.00005 0.00001 0.00002 0.00055 0.00171 0.00058 -0.00002 0.00001 0.00155 0.00037 0.00053 0.00044 0.00026 -0.00030 -0.00004 -0.00002 -0.00019 -0.00003 -0.00022 0.00001 0.00792 -0.02525 0.00343 -0.00019 -0.02492 0.00097 -0.05153 0.07146 -0.08639 -0.00748 -0.00097 0.06782 0.00116 0.07010 0.00264 0.01094 -0.00007 -0.00041 0.01197 -0.01842 -0.08495 0.01733 0.00343 -0.00108 0.00045 -0.17226 0.20048 -0.00589 1.27543 0.05487 0.18799 0.30972 0.50140 0.75611 -0.43693 0.01943 0.01933 0.02274 -0.01190 0.22986 -0.64395 0.00478 0.00234 -0.26536 -0.02533 -0.18286 -0.21298 -0.39384 -0.05762 -0.77916 0.00961 0.05608 0.12284 0.02548 -0.00339 -0.19122 -0.03368 0.40434 0.00857 -0.53933 0.27104 0.05656 0.03243 0.25610 0.81373 -1.82970 0.35153 0.03169 -0.04443 -0.69456 0.01827 0.00808 -0.51748 0.36834 0.00181 0.23678 0.00450 0.32433 0.00286 -0.02614 -0.02705 0.00175 0.00388 -0.01621 -0.06532 0.02323 0.00288 -0.10432 0.00886 -0.05379 -0.06944 -0.04429 0.02340 0.00033 -0.01649 -0.02087 0.00179 -0.01134 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74386 1.22398 0.97475 1.01080 1.09225 0.90309 1.79986 1.78746 1.80025 0.22722 0.22861 0.22725 0.89060 0.72841 0.89494 0.87818 0.58133 0.85302 0.74386 1.22399 0.97466 1.01099 1.09097 0.90543 1.80032 1.80315 1.78419 0.22725 0.22696 0.22888 0.89534 0.93248 0.68669 0.89694 0.91952 0.51163 0.74386 1.22398 0.97474 1.01083 1.09231 0.90299 1.79981 1.79077 1.79697 0.22723 0.22828 0.22758 0.88986 0.77122 0.85258 0.87638 0.65420 0.78011 1.13227 0.85952 0.94061 0.91303 1.04086 1.36527 1.06076 0.24253 0.52981 0.32919 1.17450 0.81406 0.74797 0.38557 0.82508 0.92168 0.75141 -0.00297 0.00935 -0.01582 1.17469 0.81365 0.70741 1.00210 0.90551 0.77919 0.77249 0.21823 0.22146 0.18947 1.17421 0.81426 0.72607 0.68500 0.90591 0.88506 0.93869 0.18074 0.14925 0.23595 1.17421 0.81426 0.72605 0.68551 0.90581 0.89275 0.93116 0.18016 0.16113 0.22614 0.51283 0.27957 0.51112 0.25632 0.50953 0.22928 0.50934 0.22703 0.51286 0.27937 0.51132 0.25762 0.49473 0.15512 3.5113 0.1202 -1.5042 3.8218 -63.6104 -68.4713 -71.7385 -0.0022 0.4867 0.2144 4.3297 -0.5312 -3.7984 -0.0022 0.4867 0.2144 92.5472 -1.1301 0.6458 23.1645 -0.5667 10.6440 23.3745 0.8449 4.7770 -0.0546 -779.7314 -526.6925 -496.3921 -1.5208 28.6919 1.3964 -0.1858 13.0388 -0.9293 -224.5547 -209.5576 -172.8511 -0.7117 -4.5377 -2.0195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.40119999999996 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(5,6,7)/rA:15ClClClOCCCCHHHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.020668 0.000000 3.009127 3.021066 0.000000 3.040110 4.082311 3.043660 0.000000 2.838212 2.820675 2.838236 1.477113 0.000000 1.861116 1.876213 1.861098 2.377710 1.563942 0.000000 4.238844 3.237752 3.206348 2.476142 1.546919 2.569733 0.000000 3.210241 3.234300 4.239296 2.476323 1.547053 2.570196 2.551099 0.000000 5.005526 4.217930 4.197284 2.757526 2.168716 3.516765 1.105650 2.742025 0.000000 4.599028 2.813518 3.603971 3.444479 2.209266 2.855398 1.102663 2.848383 1.786163 0.000000 4.544396 3.649182 2.747878 2.687032 2.192354 2.821886 1.101348 3.509719 1.792088 1.795797 0.000000 2.746783 3.634432 4.543924 2.692958 2.192872 2.817395 3.510379 1.101399 3.739283 3.869987 4.353993 0.000000 4.195593 4.220287 5.005539 2.751442 2.168793 3.517030 2.747807 1.105806 2.474232 3.149784 3.739673 1.791860 0.000000 3.620379 2.815803 4.601677 3.445055 2.209382 2.861939 2.842319 1.102667 3.131297 2.696965 3.867682 1.796170 1.786145 0.000000 3.926618 4.817376 3.928291 0.990490 2.016778 3.259528 2.649365 2.650897 2.511269 3.678718 2.945143 2.956176 2.505606 3.677398 0.000000 1.1843338 1.0404226 1.0390872 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2775 NPrTT= 12747 LenC2= 2593 LenP2D= 8368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.27D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1611.24276012305 -1610.73077437034 0.511985752714 -1611.36035670213 -0.629582331787 -1611.42716246167 -0.066805759547 -1611.44603016324 -0.018867701571 -1611.44790588439 -0.001875721142 -1611.44836609047 -0.000460206081 -1611.44839199810 -0.000025907631 -1611.44840066495 -0.000008666855 -1611.44840404138 -0.000003376426 -1611.44866045476 -0.000256413381 -1611.44866064881 -0.000000194049 -1611.44866061247 0.000000036342 -1611.44866067826 -0.000000065787 -1611.44866068022 -0.000000001964 -1611.44866068039 -0.000000000170 -1611.44866068039 0.000000000004 -1611.44866068038 0.000000000005 -1611.44866068 18 1.606947514658e+03 -5.184709744462e+03 1.284174208392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25656715. IVT= 62004 IEndB= 62004 NGot= 2818572288 MDV= 2793859554 LenX= 2793859554 LenY= 2793845189 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38143615e+00 4.73012292e-02 -5.91805632e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 8 6 6 6 6 1 1 1 1 1 1 1 -0.005446148 -0.026025009 0.011024974 -0.002545113 0.002675067 -0.030178892 -0.005226487 0.023481176 0.015685335 -0.023952360 -0.000837037 0.030365802 0.023409666 -0.000216092 -0.017975164 0.018790365 -0.000390939 0.011351351 -0.008435319 0.010233892 -0.005718034 -0.007448732 -0.009575977 -0.009096784 0.005386892 -0.005649822 0.000092347 -0.001150397 0.001490410 -0.006102408 -0.005330745 0.003490301 0.002846000 -0.005597673 -0.003260527 0.002702607 0.005295113 0.005856711 0.000220018 -0.001157041 -0.001237816 -0.006556145 0.013407979 -0.000034339 0.001338991 0.030365802 0.011884066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1611.46014861861 -1611.46016065283 -0.000012034215 -1611.46015932181 0.000001331021 -1611.46016106856 -0.000001746754 -1611.46016108753 -0.000000018974 -1611.46016109009 -0.000000002553 -1611.46016109011 -0.000000000022 -1611.46016109012 -0.000000000016 -1611.46016109012 0.000000000005 -1611.46016109 9 1.606461064065e+03 -5.162345179705e+03 1.273398006903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25656431. IVT= 62004 IEndB= 62004 NGot= 2818572288 MDV= 2793859554 LenX= 2793859554 LenY= 2793845189 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= 7021 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 O O O O O O O O O O O O O O O O O O O O O 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 -100.722067 -100.716550 -100.716491 -18.779084 -10.077038 -10.006062 -9.908044 -9.908004 -9.200946 -9.195341 -9.195277 -7.027328 -7.022024 -7.021968 -7.012674 -7.012670 -7.007047 -7.006988 -7.006754 -7.006688 -0.955254 -0.851574 -0.760898 -0.757763 -0.728644 -0.645652 -0.614119 -0.523628 -0.465414 -0.447914 -0.436024 -0.406785 -0.389538 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-0.47616 0.02220 -0.16523 0.07720 -0.08261 0.02654 -0.03372 0.04737 0.01904 0.07410 -0.10813 -0.07976 -0.03822 0.03369 -0.07960 -0.03812 0.06613 0.07958 0.13153 -0.00607 -0.00773 0.00929 -0.01446 0.00001 0.00000 0.00000 0.00027 0.00012 0.00002 -0.00015 -0.00023 0.00022 -0.00005 -0.00006 0.00002 -0.00005 0.00006 -0.00006 0.00000 0.00007 -0.00007 0.00008 0.00008 0.12869 -0.04613 0.00203 -0.00002 -0.07860 -0.00006 -0.07310 0.14792 -0.13049 0.00404 0.00003 0.06691 -0.00129 0.12641 0.00011 0.00861 0.00004 -0.10203 0.00024 0.00295 -0.05798 0.00094 0.04122 0.00017 0.00010 -0.02874 0.05822 0.00007 0.13095 -0.01218 -0.04510 -0.00015 0.07011 -0.03936 -0.06841 0.00037 0.00164 -0.07071 0.00181 -0.03566 -0.13386 0.00065 0.00015 0.06694 -0.00012 -0.05023 0.05601 0.02406 -0.05800 -0.02483 -0.00085 0.05652 -0.03761 -0.00213 -0.17785 0.41377 -0.00039 0.08224 -0.22234 -0.00103 0.01898 0.00106 0.00168 -0.07376 0.55156 0.58997 -0.01470 0.31448 -0.09005 -0.54983 -0.39338 0.00204 -0.60513 -0.02668 0.33911 -0.25086 0.00029 -0.56665 -0.00007 -0.00009 -0.00443 -0.01488 -0.00444 0.00017 0.00011 0.02141 -0.00009 -0.00803 0.00066 -0.01597 0.00241 -0.01102 -0.00968 0.00005 -0.02395 -0.00124 0.00016 -0.00340 0.00005 0.00001 0.00001 0.00060 0.00166 0.00043 0.00001 0.00003 0.00146 0.00034 0.00049 0.00047 -0.00030 0.00031 -0.00001 0.00000 -0.00017 0.00019 0.00001 0.00001 0.01118 -0.02706 0.00336 -0.00003 -0.02397 0.00000 -0.04865 0.07062 -0.08741 -0.00783 0.00003 0.05697 -0.00077 0.08618 -0.00003 0.02464 0.00014 -0.06038 0.00015 0.01616 -0.07006 0.00035 0.01803 0.00016 0.00000 -0.12807 0.17694 0.00015 1.24008 -0.40932 -0.31377 -0.00122 0.77178 -0.43553 -0.34748 0.00024 0.00543 -0.02537 -0.00113 -0.15996 -0.42671 0.00323 0.00032 -0.20414 0.00102 0.01358 -0.39540 0.18067 -0.42980 -0.69652 0.00026 -0.01280 0.12213 -0.00305 -0.00776 -0.02050 0.00909 -0.51922 0.03861 0.07355 -0.51704 -0.00316 -0.00004 0.09309 -1.86125 -0.62973 0.02595 -0.32449 0.09365 0.51824 0.10561 0.00850 -0.55857 -0.00998 -0.20604 0.20961 -0.00105 0.25203 -0.00010 -0.00916 -0.07838 -0.03047 -0.00865 0.00037 -0.00048 0.00273 -0.00032 -0.09853 0.00201 -0.04968 -0.06477 -0.04685 -0.01608 -0.00036 -0.02011 -0.01961 0.00048 -0.01043 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74387 1.22397 0.97490 1.01089 1.09519 0.90695 1.80013 1.78694 1.79959 0.22739 0.22886 0.22751 0.89160 0.71900 0.88406 0.89584 0.61188 0.85978 0.74387 1.22397 0.97480 1.01119 1.09163 0.91294 1.80078 1.80299 1.78298 0.22750 0.22726 0.22936 0.89775 0.92697 0.66631 0.92561 0.94191 0.54369 0.74387 1.22397 0.97490 1.01089 1.09517 0.90702 1.80008 1.78924 1.79734 0.22739 0.22861 0.22775 0.89094 0.74904 0.85470 0.89486 0.65820 0.81456 1.13238 0.85942 0.94726 0.92610 1.04825 1.36229 1.02046 0.26932 0.53242 0.32432 1.17458 0.81402 0.74939 0.41187 0.81449 0.91764 0.73727 0.01942 0.03454 -0.01005 1.17494 0.81355 0.71869 0.97641 0.88349 0.74093 0.72773 0.17456 0.20901 0.19377 1.17423 0.81429 0.72531 0.69135 0.90778 0.87382 0.93500 0.18481 0.13914 0.22434 1.17423 0.81429 0.72534 0.69115 0.90733 0.88438 0.92466 0.18479 0.15432 0.20902 0.50907 0.28395 0.50628 0.25926 0.50584 0.23574 0.50584 0.23599 0.50901 0.28414 0.50630 0.25939 0.48679 0.16592 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O C C C C H H H H H H H 0.111649 0.068495 0.111441 -0.422215 0.336825 -0.613089 -0.670078 -0.669503 0.206980 0.234463 0.258428 0.258167 0.206845 0.234306 0.347287 0.00000 1.48783075e+00 4.00876415e-02 -5.14697046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7817 0.1019 -1.3082 4.0029 -64.0304 -68.4012 -71.3959 -0.0385 0.6229 0.2163 3.9121 -0.4587 -3.4534 -0.0385 0.6229 0.2163 86.7313 -0.3738 1.5090 20.8778 -0.5547 11.5316 23.8302 0.7991 4.8080 -0.1726 -749.7721 -555.8561 -529.3458 -2.5364 31.0461 0.4585 -0.4452 18.5945 -1.4749 -225.7407 -208.0760 -183.4743 -1.1761 -4.0611 -1.9130 0 -1611.4601611 3.651E-9 9.343E-5 2.9085431,-0.3410082,-2.5675349,-0.0285941,0.4631057,0.16083 C01 [X(C4H7Cl3O1)] 1.4878308 0.0400876 -0.514697 @ 0.000025691 0.000115687 -0.000051325 -0.000098098 -0.000000039 -0.000185292 0.000035989 -0.000079116 -0.000090215 -0.000107387 0.000022247 0.000105600 0.000107608 0.000015066 -0.000267854 0.000006214 -0.000052446 0.000431235 0.000007237 -0.000001663 -0.000030367 -0.000029858 0.000006354 0.000001305 0.000026276 -0.000037991 0.000012646 -0.000006842 -0.000016829 0.000017412 -0.000036484 0.000047602 0.000006178 -0.000015053 -0.000051625 0.000014402 0.000042711 0.000024437 0.000036960 -0.000009887 0.000006151 0.000037183 0.000051882 0.000002165 -0.000037870 170.40119999999996 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(5,6,7)/rA:15ClClClOCCCCHHHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000005977 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H7Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.40119999999996 0 1 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(5,6,7)/rA:15ClClClOCCCCHHHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8156.inp" -scrdir="/scratch/" chk=000005977-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 000005977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000492 0.000103 0.081205 0.013806 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.235643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.0259770078 118 256 118 45 45 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.40119999999996 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(5,6,7)/rA:15ClClClOCCCCHHHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; 0.000000 3.020668 0.000000 3.009127 3.021066 0.000000 3.040110 4.082311 3.043660 0.000000 2.838212 2.820674 2.838235 1.477113 0.000000 1.861116 1.876213 1.861097 2.377710 1.563942 0.000000 4.238844 3.237752 3.206348 2.476142 1.546919 2.569733 0.000000 3.210241 3.234301 4.239296 2.476323 1.547054 2.570197 2.551100 0.000000 5.005526 4.217929 4.197283 2.757526 2.168716 3.516765 1.105650 2.742026 0.000000 4.599028 2.813518 3.603971 3.444479 2.209266 2.855399 1.102663 2.848383 1.786164 0.000000 4.544396 3.649182 2.747878 2.687031 2.192353 2.821886 1.101348 3.509719 1.792087 1.795797 0.000000 2.746782 3.634431 4.543923 2.692958 2.192872 2.817395 3.510379 1.101398 3.739283 3.869987 4.353992 0.000000 4.195593 4.220287 5.005538 2.751442 2.168794 3.517031 2.747807 1.105807 2.474232 3.149785 3.739673 1.791860 0.000000 3.620378 2.815803 4.601677 3.445055 2.209382 2.861939 2.842319 1.102667 3.131297 2.696965 3.867681 1.796170 1.786146 0.000000 3.926618 4.817376 3.928291 0.990489 2.016779 3.259529 2.649366 2.650897 2.511270 3.678719 2.945143 2.956176 2.505606 3.677398 0.000000 C4H7Cl3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.40119999999996 AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(5,6,7)/rA:15ClClClOCCCCHHHHHHH/rB:;;;s4;s1s2s3s5;s5;s5;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;; 1.1843339 1.0404227 1.0390872 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= 2775 NPrTT= 12747 LenC2= 2593 LenP2D= 8368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 5.27D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1611.26084719725 -1610.75767191338 0.503175283867 -1611.36922842632 -0.611556512934 -1611.43496039889 -0.065731972572 -1611.45612308501 -0.021162686118 -1611.45909856676 -0.002975481749 -1611.45981972846 -0.000721161702 -1611.45988691188 -0.000067183422 -1611.45990707546 -0.000020163578 -1611.45991244755 -0.000005372087 -1611.46017521592 -0.000262768378 -1611.46017534809 -0.000000132167 -1611.46017529915 0.000000048944 -1611.46017538779 -0.000000088644 -1611.46017538988 -0.000000002085 -1611.46017539000 -0.000000000121 -1611.46017539001 -0.000000000010 -1611.46017539001 0.000000000000 -1611.46017539 18 1.606461050340e+03 -5.162345171459e+03 1.273397968720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25656623. IVT= 62196 IEndB= 62196 NGot= 2818572288 MDV= 2793859362 LenX= 2793859362 LenY= 2793844997 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= 7021 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25640831. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.84D-15 2.08D-09 XBig12= 1.04D+02 3.64D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.84D-15 2.08D-09 XBig12= 1.92D+01 8.72D-01. 45 vectors produced by pass 2 Test12= 6.84D-15 2.08D-09 XBig12= 1.78D-01 7.42D-02. 45 vectors produced by pass 3 Test12= 6.84D-15 2.08D-09 XBig12= 1.49D-04 1.99D-03. 31 vectors produced by pass 4 Test12= 6.84D-15 2.08D-09 XBig12= 1.70D-08 1.58D-05. 3 vectors produced by pass 5 Test12= 6.84D-15 2.08D-09 XBig12= 9.68D-13 1.37D-07. 1 vectors produced by pass 6 Test12= 6.84D-15 2.08D-09 XBig12= 4.03D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 215 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.588 0.011 77.934 -2.281 0.000 77.013 104.034 0.021 136.699 -4.444 -0.048 145.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT229.300S 2017-04-14T14:29:17.000+02:00 -100.72207 -100.71655 -100.71649 -18.77908 -10.07704 -10.00606 -9.90805 -9.90801 -9.20095 -9.19534 -9.19528 -7.02733 -7.02202 -7.02197 -7.01268 -7.01267 -7.00705 -7.00699 -7.00675 -7.00669 -0.95525 -0.85158 -0.76090 -0.75776 -0.72864 -0.64565 -0.61412 -0.52363 -0.46541 -0.44791 -0.43602 -0.40679 -0.38954 -0.38410 -0.36196 -0.35671 -0.33338 -0.30573 -0.30032 -0.29848 -0.28594 -0.27174 -0.27069 -0.26132 -0.23832 -0.08689 -0.04920 -0.03938 0.03450 0.08703 0.10261 0.11043 0.11887 0.13241 0.15185 0.17015 0.17264 0.18667 0.20179 0.23152 0.25984 0.27851 0.30504 0.33049 0.35176 0.35766 0.38992 0.41418 0.41445 0.43253 0.48950 0.56367 0.58604 0.61040 0.62362 0.64581 0.68607 0.69236 0.70857 0.72897 0.72982 0.75843 0.80094 0.83564 0.89098 0.90656 0.92494 0.97665 0.97762 0.98835 1.07233 1.10360 1.12861 1.14152 1.14938 1.20896 1.23847 1.66106 5.85800 5.86136 5.87782 5.88979 5.90276 5.90493 5.90934 5.91269 5.91718 8.59451 8.73275 8.73596 22.39104 22.53345 22.60458 22.61564 41.49686 217.47036 217.61818 217.62141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl O C C C C H H H H H H H 0.111612 0.068458 0.111401 -0.422177 0.336632 -0.612881 -0.670074 -0.669483 0.206983 0.234464 0.258440 0.258171 0.206849 0.234320 0.347285 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Cl O C C C C 0.111612 0.068458 0.111401 -0.074892 0.336632 -0.612881 0.029814 0.029857 0.00000 -1.50716677e+00 -6.84698321e-04 4.56740691e-01 7.05880447e+01 1.14155411e-02 7.79341637e+01 -2.28070481e+00 -3.37387834e-04 7.70125254e+01 -24.5472 -0.0027 -0.0025 -0.0025 13.2841 15.6119 17.7750 84.5580 183.1751 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 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 -23.6413 84.4916 183.1478 185.9800 203.7543 222.1647 257.6411 259.4848 273.5747 319.3501 330.6864 372.7849 410.4745 450.2768 527.1246 727.1913 736.7230 781.9415 902.5309 927.6038 957.1402 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