Gaussian 09 GINC-KIMIK2023 CBGUSER 000026980 EM64L-G09RevD.01 30-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 254.50429999999994 0 1 AuxInfo=1/0/N:13,9,12,11,10,1,2,3,8,6,5,7,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:18ClClClSN2N2N2NC3CC3C3CHHHHH/rB:;;;;;;;s5s6;s1s2s3s9;s4s5s7;s6s7s8;s4;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7516.inp" -scrdir="/scratch/" chk=000026980.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 32 14 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 13 13 13 10 10 10 11 13 9 11 9 12 11 12 12 14 15 10 16 17 18 1.8106 1.8086 1.81 1.7805 1.8155 1.3428 1.3429 1.3429 1.3428 1.3427 1.3427 1.4119 1.0106 1.0106 1.4907 1.0935 1.0934 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 11 9 9 11 12 12 14 5 5 6 1 1 1 2 2 3 4 4 5 6 6 7 4 4 4 16 16 17 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 11 12 12 14 15 15 6 10 10 2 3 9 3 9 9 5 7 7 7 8 8 16 17 18 17 18 18 101.7883 113.3638 113.3668 113.3735 119.4608 119.4594 121.0798 126.6296 116.6803 116.69 105.5626 107.868 110.8391 105.7787 115.7385 110.613 116.6824 116.6847 126.6329 126.6334 116.6928 116.6739 110.655 110.5013 109.0403 109.6036 108.4104 108.5746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 11 11 9 9 12 12 9 9 12 12 11 11 14 14 15 15 5 5 5 6 6 6 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 13 13 13 9 9 11 11 9 9 12 12 11 11 12 12 12 12 12 12 10 10 10 10 10 10 5 7 16 17 18 6 10 4 7 5 10 7 8 4 5 6 8 6 7 6 7 1 2 3 1 2 3 -29.9973 150.0138 65.8778 -55.7068 -174.9688 -0.0088 179.9502 -179.9696 0.0181 0.0016 -179.9574 -0.0019 -179.9805 179.9694 -0.0183 0.0094 179.9881 179.9736 -0.0073 0.0051 -179.9757 -119.9712 0.1742 120.4295 59.992 -179.8626 -59.6074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 108 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 18 18 18 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= 5460 NPrTT= 25935 LenC2= 4704 LenP2D= 14616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.44D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00677 0.01288 0.01530 0.01536 0.01915 0.02249 0.02442 0.02468 0.03844 0.05402 0.09760 0.10265 0.10887 0.11556 0.12666 0.15696 0.15976 0.16006 0.16138 0.20119 0.21305 0.24835 0.24996 0.25000 0.25000 0.25000 0.25003 0.25104 0.25241 0.25348 0.25789 0.26732 0.27688 0.30428 0.32809 0.34362 0.34413 0.34679 0.42877 0.45873 0.45875 0.47442 0.51902 0.55202 0.55440 0.56550 0.57708 RFO step: Lambda=-4.16909946D-07. 1 2 3 0.00214381 0.00000332 0.00000000 0.00000383 0.00000241 0.00000241 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.52727 3.48744 3.52700 3.40454 3.55923 2.56596 2.60012 2.55860 2.61043 2.56589 2.59946 2.57573 1.92289 1.92317 2.90394 2.07506 2.07505 2.08049 1.75577 1.99341 1.99541 2.00166 2.08259 2.07902 2.12158 2.20732 2.06310 2.01276 1.89511 1.89862 1.90226 1.89467 1.96782 1.90429 2.07247 2.01961 2.19110 2.17746 2.04722 2.05850 1.91607 1.91632 1.83396 1.91732 1.93924 1.93936 0.00135 -3.13956 1.03887 -1.07069 3.12555 -0.00225 3.13997 -3.13897 0.00186 0.00070 -3.14150 0.00149 -3.14157 3.14085 0.00000 -0.00180 3.14127 -3.14095 -0.00073 0.00068 3.14091 -2.09461 0.01105 2.11757 1.04753 -3.12999 -1.02347 0.00009 -0.00002 -0.00003 -0.00001 0.00002 0.00004 -0.00004 0.00000 0.00002 0.00007 -0.00014 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00011 -0.00002 0.00001 0.00010 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00007 -0.00003 -0.00001 -0.00004 0.00008 -0.00001 0.00006 -0.00001 -0.00003 0.00004 -0.00003 -0.00004 0.00002 -0.00003 0.00004 0.00008 0.00004 0.00009 -0.00003 -0.00007 -0.00002 -0.00007 -0.00005 -0.00008 -0.00021 0.00018 -0.00002 0.00004 -0.00005 0.00008 -0.00009 -0.00001 0.00029 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00015 -0.00029 0.00003 0.00002 -0.00009 0.00008 0.00006 -0.00014 -0.00007 0.00006 0.00001 0.00004 -0.00005 -0.00006 0.00000 0.00018 -0.00011 -0.00005 0.00001 0.00008 0.00005 0.00001 -0.00005 -0.00001 -0.00009 -0.00012 0.00008 0.00001 0.00011 0.00034 -0.00009 -0.00104 -0.00108 -0.00110 0.00055 -0.00158 -0.00055 -0.00008 -0.00053 0.00155 0.00004 0.00066 0.00013 -0.00033 0.00035 -0.00027 -0.00067 -0.00010 -0.00057 0.00000 0.00026 0.00038 0.00042 -0.00164 -0.00152 -0.00148 0.00040 -0.00037 -0.00016 -0.00010 0.00037 0.00017 -0.00010 0.00008 -0.00015 0.00029 -0.00057 -0.00039 0.00003 0.00002 -0.00006 -0.00007 0.00006 0.00021 0.00033 0.00007 -0.00004 0.00035 -0.00006 -0.00017 0.00023 -0.00002 -0.00021 0.00023 -0.00006 0.00006 -0.00053 0.00004 -0.00011 0.00060 0.00019 0.00018 -0.00037 0.00001 -0.00026 0.00025 -0.00026 -0.00024 0.00009 0.00018 0.00029 -0.00009 0.00041 0.00005 0.00051 0.00060 0.00077 0.00027 -0.00091 -0.00028 0.00013 -0.00035 0.00080 0.00005 0.00093 0.00002 -0.00038 0.00028 -0.00060 -0.00016 0.00066 -0.00049 0.00033 0.00419 0.00367 0.00407 0.00314 0.00262 0.00302 0.00033 -0.00042 -0.00024 -0.00031 0.00055 0.00015 -0.00005 0.00002 -0.00006 0.00020 -0.00058 -0.00010 0.00000 0.00000 -0.00006 -0.00007 0.00002 0.00006 0.00004 0.00010 -0.00002 0.00026 0.00002 -0.00012 0.00009 -0.00009 -0.00015 0.00024 -0.00002 0.00001 -0.00059 0.00004 0.00008 0.00049 0.00012 0.00018 -0.00030 0.00006 -0.00025 0.00020 -0.00027 -0.00033 -0.00002 0.00026 0.00030 0.00002 0.00075 -0.00004 -0.00054 -0.00048 -0.00033 0.00082 -0.00250 -0.00083 0.00005 -0.00088 0.00235 0.00009 0.00158 0.00015 -0.00071 0.00063 -0.00087 -0.00083 0.00056 -0.00106 0.00033 0.00444 0.00405 0.00449 0.00150 0.00110 0.00154 3.52760 3.48703 3.52676 3.40423 3.55978 2.56611 2.60007 2.55862 2.61036 2.56608 2.59888 2.57563 1.92289 1.92318 2.90387 2.07499 2.07507 2.08055 1.75581 1.99351 1.99538 2.00192 2.08261 2.07890 2.12167 2.20724 2.06295 2.01300 1.89508 1.89863 1.90167 1.89471 1.96790 1.90478 2.07259 2.01979 2.19080 2.17752 2.04697 2.05870 1.91580 1.91599 1.83394 1.91758 1.93954 1.93938 0.00210 -3.13960 1.03833 -1.07117 3.12522 -0.00143 3.13747 -3.13980 0.00191 -0.00018 -3.13915 0.00158 -3.13999 3.14100 -0.00071 -0.00117 3.14040 3.14140 -0.00017 -0.00038 3.14124 -2.09017 0.01511 2.12206 1.04903 -3.12888 -1.02192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000042 0.007696 0.002144 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.614187e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 13 13 13 10 10 10 11 13 9 11 9 12 11 12 12 14 15 10 16 17 18 1.8666 1.8455 1.8664 1.8016 1.8835 1.3578 1.3759 1.354 1.3814 1.3578 1.3756 1.363 1.0175 1.0177 1.5367 1.0981 1.0981 1.1009 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 11 9 9 11 12 12 14 5 5 6 1 1 1 2 2 3 4 4 5 6 6 7 4 4 4 16 16 17 4 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 11 12 12 14 15 15 6 10 10 2 3 9 3 9 9 5 7 7 7 8 8 16 17 18 17 18 18 100.598 114.2139 114.3285 114.6868 119.3237 119.1189 121.5574 126.4703 118.2069 115.3228 108.5816 108.7829 108.9917 108.5567 112.7478 109.1078 118.7438 115.7152 125.541 124.7593 117.2972 117.9434 109.7827 109.7969 105.0784 109.8542 111.1104 111.1169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D26 13 13 11 11 11 11 11 9 9 12 12 9 9 12 12 11 11 14 14 15 15 5 5 5 6 6 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 11 11 13 13 13 9 9 11 11 9 9 12 12 11 11 12 12 12 12 12 12 10 10 10 10 10 5 7 16 17 18 6 10 4 7 5 10 7 8 4 5 6 8 6 7 6 7 1 2 3 1 2 0.0774 -179.8833 59.5229 -61.3458 179.0811 -0.1287 179.9071 -179.85 0.1065 0.0402 -179.9947 0.0855 -179.9988 179.9576 -0.0002 -0.1032 179.9816 180.0366 -0.0418 0.0391 179.9607 -120.0125 0.6332 121.3278 60.0193 -179.335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.50429999999994 AuxInfo=1/0/N:13,9,12,11,10,1,2,3,8,6,5,7,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:18ClClClSN2N2N2NC3CC3C3CHHHHH/rB:;;;;;;;s5s6;s1s2s3s9;s4s5s7;s6s7s8;s4;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.882108 0.000000 2.926671 2.885697 0.000000 6.256667 5.213612 6.258021 0.000000 3.718412 2.910833 3.718276 2.668498 0.000000 3.125505 4.036497 3.116331 4.461551 2.399636 0.000000 5.104004 5.217944 5.099111 2.668371 2.399571 2.399445 0.000000 5.223423 6.328962 5.213165 5.011960 4.092979 2.345113 2.344798 0.000000 2.724115 2.799043 2.719882 3.889435 1.342774 1.342922 2.681055 3.538221 0.000000 1.810632 1.808594 1.809963 5.079193 2.413011 2.413259 4.171717 4.758308 1.490662 0.000000 4.759160 4.249991 4.757558 1.780499 1.342892 2.681052 1.342693 3.537855 2.244234 3.612901 0.000000 4.342192 5.037386 4.334266 3.889303 2.681124 1.342765 1.342674 1.411855 2.244289 3.612990 2.244109 0.000000 6.427007 4.582966 6.013455 1.815451 2.913981 5.149092 3.984644 6.238702 4.211047 4.998453 2.790480 4.963929 0.000000 6.160004 7.138281 6.150309 5.066696 4.673494 3.261148 2.531916 1.010582 4.341673 5.655558 3.859726 2.101924 6.462959 0.000000 5.099503 6.552752 5.087277 5.920317 4.673679 2.532321 3.260897 1.010602 3.860297 4.847070 4.341455 2.101927 7.040815 1.759841 0.000000 5.842504 3.812933 5.690442 2.427337 2.725632 5.114567 4.356590 6.531349 3.989823 4.520563 3.034114 5.169295 1.093455 6.881696 7.254373 0.000000 6.432253 4.494030 5.521691 2.425266 2.957795 4.975839 4.019081 6.100448 4.085012 4.817291 2.939369 4.859246 1.093432 6.369401 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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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74387 1.22397 0.97481 1.01092 1.09400 0.90710 1.79606 1.80102 1.79021 0.22778 0.22723 0.22836 0.83929 0.90407 0.76389 0.80472 0.87156 0.64230 0.74387 1.22397 0.97497 1.01032 1.09703 0.89636 1.80362 1.78033 1.80331 0.22682 0.22946 0.22706 0.93954 0.63482 0.93311 0.93121 0.45191 0.93213 0.74387 1.22397 0.97480 1.01093 1.09384 0.90697 1.79794 1.80266 1.78672 0.22758 0.22706 0.22874 0.86378 0.92544 0.71824 0.84183 0.90793 0.56991 0.74104 1.22735 0.97772 1.00735 1.09021 0.81575 1.79826 1.79180 1.80646 0.21068 0.21115 0.20955 0.70114 0.62562 0.80336 0.55847 0.29485 0.80353 1.15970 0.83025 0.89044 0.71045 0.92642 1.14791 0.88603 -0.16176 0.26566 0.28639 1.15965 0.83035 0.88796 0.70438 1.06304 1.00645 0.90144 0.12379 0.02478 0.28030 1.15966 0.83037 0.88849 0.70181 1.11107 0.95963 0.89754 0.20113 -0.07344 0.28044 1.15910 0.83134 0.82411 0.73243 1.00796 0.94430 1.18717 0.19180 0.19123 0.52698 1.17435 0.81410 0.78157 0.21787 0.90356 0.89060 0.78176 -0.21291 0.09220 0.21531 1.17461 0.81362 0.69233 1.18702 0.89174 0.80142 0.78707 0.21732 0.19989 0.15600 1.17435 0.81413 0.77696 0.50634 0.90251 0.90171 0.77900 0.16190 0.14316 0.22858 1.17438 0.81426 0.78639 0.21744 0.89847 0.86936 0.78409 0.24546 0.02219 0.17378 1.17418 0.81436 0.72586 0.81645 0.95686 0.84657 0.93574 0.20788 0.16322 0.22781 0.49007 0.16970 0.48991 0.16926 0.50598 0.19735 0.50824 0.21569 0.50760 0.22918 1.8740 1.6092 0.9618 2.6507 -111.1311 -83.6675 -103.6777 -2.1053 2.3681 -1.2390 -11.6390 15.8246 -4.1856 -2.1053 2.3681 -1.2390 82.6426 125.7018 5.6407 67.1836 18.8186 5.9405 25.1117 25.3352 9.6854 -4.1988 -3181.1590 -1265.0457 -439.8409 -27.3742 25.8914 25.5000 12.7379 12.4675 -9.9390 -701.3899 -582.1893 -366.0080 -15.0660 21.1504 -2.4224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.50429999999994 AuxInfo=1/0/N:13,9,12,11,10,1,2,3,8,6,5,7,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:18ClClClSN2N2N2NC3CC3C3CHHHHH/rB:;;;;;;;s5s6;s1s2s3s9;s4s5s7;s6s7s8;s4;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.014153 0.000000 3.034950 3.013566 0.000000 6.395692 5.318207 6.415116 0.000000 3.797502 2.935953 3.810190 2.742828 0.000000 3.141674 4.070068 3.129987 4.533454 2.421265 0.000000 5.169095 5.276668 5.172683 2.685568 2.430799 2.442769 0.000000 5.216141 6.357077 5.202446 5.030878 4.098218 2.343714 2.346745 0.000000 2.777110 2.821417 2.778964 3.971993 1.357849 1.353952 2.725389 3.543046 0.000000 1.866552 1.845475 1.866409 5.227184 2.485495 2.444269 4.261876 4.787982 1.536697 0.000000 4.853592 4.306873 4.865117 1.801607 1.375924 2.732028 1.357810 3.550563 2.295532 3.717780 0.000000 4.391365 5.113627 4.384399 3.952258 2.735237 1.381378 1.375574 1.363020 2.298349 3.697101 2.301310 0.000000 6.279017 4.454264 6.306326 1.883463 2.882753 5.236855 4.116506 6.385697 4.230687 5.023448 2.835731 5.120069 0.000000 6.161429 7.174976 6.150637 5.074547 4.686144 3.270531 2.527329 1.017549 4.356577 5.698964 3.869709 2.061969 6.637269 0.000000 5.063751 6.569496 5.042748 5.947037 4.673914 2.514648 3.269895 1.017700 3.853255 4.851236 4.358560 2.059993 7.179789 1.776245 0.000000 5.652707 3.956139 6.138787 2.480559 2.757514 5.100853 4.305841 6.451811 4.009464 4.634077 3.006207 5.153293 1.098076 6.795508 7.175574 0.000000 6.149144 3.977586 5.712978 2.480748 2.783880 5.127280 4.321193 6.470864 4.038482 4.665905 3.023214 5.173957 1.098068 6.810803 7.197018 1.797372 0.000000 7.334271 5.419009 7.370565 2.416271 3.974962 6.298719 4.969348 7.293464 5.327112 6.108680 3.779767 6.080985 1.100946 7.446210 8.136399 1.813471 1.813535 0.000000 0.6268127 0.3517102 0.2635153 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= 166 166 166 166 166 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5460 NPrTT= 25935 LenC2= 4686 LenP2D= 14522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.85D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2189.66215101618 -2189.62270946611 0.039441550071 -2189.84564271608 -0.222933249966 -2189.82699790806 0.018644808015 -2189.88189393398 -0.054896025922 -2189.89225905206 -0.010365118075 -2189.89256937883 -0.000310326772 -2189.89261481114 -0.000045432305 -2189.89261616309 -0.000001351948 -2189.89261729363 -0.000001130544 -2189.89277111219 -0.000153818562 -2189.89277149618 -0.000000383988 -2189.89277131486 0.000000181317 -2189.89277154459 -0.000000229727 -2189.89277155528 -0.000000010692 -2189.89277155618 -0.000000000902 -2189.89277155620 -0.000000000016 -2189.89277155621 -0.000000000007 -2189.89277156 18 2.184044557600e+03 -7.674892854946e+03 2.056628538543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 939524096 MDV= 828729814 LenX= 828729814 LenY= 828699789 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37268824e-01 6.33107009e-01 3.78382357e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 16 7 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.009880314 0.015761318 -0.021787240 0.009081515 -0.023416921 -0.002071775 -0.007814803 0.011457663 0.025233492 0.028253635 0.013844476 -0.008148585 -0.012269203 -0.010575321 0.001226475 -0.023205280 -0.002981994 0.001092778 0.018593099 -0.004511174 -0.002905565 -0.005331337 -0.036070320 -0.002742055 -0.003480011 -0.005141621 0.000630482 -0.017451168 -0.007574645 -0.000241938 0.024358814 -0.010297267 0.000296644 0.012170850 0.075304654 0.003097836 -0.013700617 -0.018463862 0.004654755 0.006268149 0.000552854 -0.000293437 -0.005976182 0.002167613 0.000577968 -0.004563411 -0.001062694 -0.000511462 -0.002336596 0.000911849 0.003784490 0.007282860 0.000095390 -0.001892862 0.075304654 0.015825612 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2189.91165700073 -2189.91167690215 -0.000019901421 -2189.91167542112 0.000001481032 -2189.91167731061 -0.000001889491 -2189.91167733648 -0.000000025873 -2189.91167734958 -0.000000013097 -2189.91167735130 -0.000000001717 -2189.91167735129 0.000000000006 -2189.91167735133 -0.000000000044 -2189.91167735 9 2.183245943635e+03 -7.630861374105e+03 2.035252639464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 939524096 MDV= 828729814 LenX= 828729814 LenY= 828699789 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723355 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0.513348 0.517587 0.529627 0.552724 0.553425 0.564832 0.590984 0.591958 0.624846 0.635839 0.638541 0.654016 0.668857 0.682565 0.687089 0.709457 0.732886 0.738821 0.764835 0.768070 0.776584 0.795312 0.828575 0.869928 0.887032 0.898199 0.914084 0.960419 0.965774 0.969153 1.045134 1.066496 1.067748 1.102038 1.129589 1.202049 1.281390 1.362077 1.394533 1.466083 5.099461 5.109036 5.178794 5.850135 5.853729 5.876115 5.885119 5.887479 5.898373 5.899896 5.900404 5.909760 7.419631 8.612015 8.685452 8.740437 22.375029 22.411072 22.425653 22.519987 22.539856 31.420675 31.463947 31.502845 31.534400 191.678739 217.488623 217.562839 217.626139 137.016874 137.016935 137.016937 121.095984 22.045508 22.044601 22.044913 22.045216 15.961049 15.957537 15.955625 15.955871 15.956134 21.398289 21.398378 21.398383 18.392473 20.477930 20.478263 20.478253 20.498015 20.498731 20.498039 20.498041 20.498613 20.498634 17.452557 17.461553 17.472068 1.803306 1.966187 2.064630 2.311473 2.143426 3.116227 3.152513 2.039502 2.088365 1.702613 1.924389 2.027825 1.854688 1.904488 1.648497 1.493116 1.753618 1.699121 1.973553 1.682342 1.032529 1.370745 1.419186 2.031935 1.603569 1.957385 2.328522 2.298054 2.344555 2.428236 2.498102 2.634188 1.809162 1.980025 2.111917 1.913582 2.081869 3.037177 2.015671 2.674171 2.459708 2.007802 2.597133 1.415911 2.370263 1.406205 1.233497 2.120301 2.057076 0.931889 1.321262 1.828630 1.985501 1.204541 1.722397 1.490189 1.360631 1.840001 1.743605 1.872533 1.929351 1.675417 2.376341 1.484699 1.394951 2.648148 2.523162 1.881297 1.732171 2.213571 3.119499 2.299919 3.421195 2.061788 2.478229 3.568857 3.020224 2.868374 2.134953 2.914240 2.770296 2.756738 2.950064 2.550240 2.390559 2.662755 2.498452 2.730800 2.824133 2.675802 2.739978 3.189984 2.921213 3.070311 2.751827 2.760809 2.783698 2.622317 3.044527 3.063889 3.161054 3.804146 2.870404 2.731691 3.588940 2.553206 2.924567 3.203192 2.730351 2.714929 3.686264 3.824503 4.148501 4.141206 13.839538 13.882983 13.885720 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191.67874 217.48862 217.56284 217.62614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72335 -100.72209 -100.72198 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0.25486 -0.01889 0.10461 -0.03007 -0.31341 -0.27422 -0.25375 0.08487 0.70992 -0.44982 0.68164 0.84849 0.10983 -0.02673 -0.01948 -0.01833 -0.00007 0.01238 0.00047 -0.00008 -0.00146 0.00183 -0.00399 -0.00029 -0.00022 -0.00425 0.00095 0.00447 0.01261 0.00362 0.00004 0.00462 -0.00019 -0.00045 -0.00119 0.00430 0.01825 0.00093 0.00066 0.00154 -0.00052 0.00273 0.00082 0.00001 0.00085 0.00002 0.00001 0.00001 -0.00008 0.00006 -0.00138 -0.00008 0.00060 0.00025 0.00018 -0.00036 -0.00016 0.00272 0.00052 0.00020 0.00023 -0.00111 -0.00025 0.00003 -0.00003 0.00000 0.00055 -0.00002 -0.00002 -0.00001 -0.00001 0.00013 0.00016 0.00001 0.00021 -0.00188 0.00519 -0.00548 0.00160 0.00136 -0.00001 0.00295 -0.00510 0.00069 0.01424 0.01084 0.01579 -0.01438 0.00351 0.00016 -0.00430 -0.00100 0.03816 0.06539 -0.00217 -0.19789 0.00020 0.00520 -0.00034 -0.01673 -0.01773 -0.00114 0.02328 0.03488 -0.00027 -0.00029 0.00051 -0.04358 -0.03606 0.00148 -0.00062 0.02452 0.00108 -0.00612 0.00116 -0.02968 -0.14466 -0.06974 0.00018 -0.10190 -0.96824 0.36429 -0.50568 -0.00776 1.19432 -0.94927 -1.06292 -0.00787 0.00123 0.11020 -0.00158 -0.36318 0.19054 0.64548 0.87409 0.02092 0.46094 0.01121 -0.80368 -0.05922 -0.03471 0.20176 -0.00360 0.58805 0.22087 0.68873 -0.23852 -0.00340 -0.00885 0.06159 0.37060 -0.29634 -0.01320 0.04171 0.02470 0.14232 -0.00763 -0.47760 -0.50945 -0.01975 0.37122 -0.01344 0.01663 -0.70490 0.49494 -0.00561 -0.32815 0.03110 0.14721 0.41504 -0.17139 -0.68189 -0.90372 -0.28430 0.07169 0.04734 0.72069 0.54423 0.34071 -0.21174 -1.57706 0.97909 -1.48671 -1.44672 -0.23071 0.31191 -0.20524 0.30520 -0.00058 -0.03067 -0.00666 0.00066 0.01338 -0.01676 0.02808 0.00188 0.00202 0.04790 -0.01060 -0.02906 0.08720 -0.04007 -0.00031 -0.02131 -0.00663 -0.00788 0.00922 -0.03129 -0.11895 -0.00737 0.01311 -0.03633 0.03547 0.01777 -0.00719 -0.00006 -0.00401 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74388 1.22396 0.97493 1.01112 1.09567 0.91196 1.79829 1.80168 1.78647 0.22776 0.22731 0.22896 0.86560 0.91090 0.71239 0.86321 0.90654 0.60590 0.74387 1.22396 0.97504 1.01051 1.09895 0.90251 1.80375 1.77975 1.80305 0.22690 0.22959 0.22714 0.94004 0.62576 0.92913 0.94006 0.47805 0.93576 0.74388 1.22396 0.97492 1.01112 1.09572 0.91180 1.79727 1.80049 1.78867 0.22786 0.22744 0.22871 0.85240 0.89539 0.74116 0.84372 0.88325 0.64824 0.74108 1.22729 0.97851 1.00691 1.09460 0.83308 1.79574 1.78953 1.80943 0.21116 0.21171 0.20929 0.66662 0.59310 0.83799 0.52204 0.28326 0.89697 1.15973 0.83027 0.88729 0.73461 0.90681 1.14183 0.88908 -0.15426 0.27234 0.30335 1.15972 0.83033 0.88737 0.72734 1.04871 0.99351 0.89986 0.15513 0.02890 0.29424 1.15970 0.83038 0.88545 0.72138 1.09166 0.94999 0.90425 0.21724 -0.05422 0.29792 1.15907 0.83133 0.82571 0.72297 1.01209 0.95897 1.18445 0.19783 0.17410 0.50908 1.17442 0.81417 0.78042 0.25496 0.88643 0.87984 0.77506 -0.19088 0.09995 0.21606 1.17483 0.81361 0.69942 1.15500 0.86333 0.77165 0.75196 0.18038 0.18245 0.16428 1.17444 0.81417 0.77670 0.51448 0.88675 0.88626 0.76896 0.14251 0.13688 0.23578 1.17444 0.81430 0.78736 0.21818 0.88193 0.87393 0.77610 0.24018 0.01572 0.17784 1.17428 0.81432 0.72869 0.81555 0.93602 0.78424 0.97134 0.18403 0.15118 0.26298 0.48513 0.16743 0.48462 0.16597 0.50459 0.20818 0.50482 0.20875 0.50573 0.24776 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl S N N N N C C C C C H H H H H 0.103480 0.126190 0.103981 0.291713 0.028951 -0.025111 -0.003750 -0.575590 0.309568 -0.756914 -0.336923 0.040037 -0.822640 0.347443 0.349410 0.287228 0.286426 0.246504 0.00000 7.95505038e-01 7.05242731e-01 -1.00490656e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0220 1.7925 -0.0255 2.7023 -111.6583 -80.9852 -104.2860 -2.2466 0.1413 -0.7376 -12.6818 17.9913 -5.3095 -2.2466 0.1413 -0.7376 78.4939 127.1083 -36.6253 66.5870 16.0388 -12.4317 21.2852 22.9901 -10.7665 -2.1545 -3259.3186 -1280.6737 -454.2037 -22.8251 -22.2395 36.4753 20.9729 -21.7696 33.9978 -721.9944 -603.6076 -375.0398 6.4329 -1.8278 0.0661 0 -2189.9116774 7.904E-9 7.423E-5 -9.4286215,13.3760958,-3.9474742,-1.6703049,0.1050327,-0.5484126 C01 [X(C5H5Cl3N4S1)] 0.795505 0.7052427 -0.0100491 @ -0.000007184 0.000039948 -0.000091060 -0.000008154 0.000025466 0.000003034 -0.000018879 -0.000005034 -0.000046504 -0.000002717 0.000025098 0.000002612 0.000057058 -0.000006880 -0.000139452 0.000001397 -0.000009556 -0.000057254 -0.000138532 0.000117993 0.000076500 -0.000009554 -0.000019532 0.000041062 -0.000050720 0.000049584 0.000326217 0.000032258 -0.000049646 0.000083572 -0.000016013 -0.000118156 -0.000042209 0.000178233 0.000001267 -0.000200815 -0.000048568 -0.000018962 -0.000007251 0.000021130 -0.000009968 0.000006067 -0.000008806 -0.000012148 -0.000004880 -0.000003052 0.000015043 0.000007328 -0.000009847 -0.000002707 0.000018440 0.000031949 -0.000021813 0.000024591 254.50429999999994 AuxInfo=1/0/N:13,9,12,11,10,1,2,3,8,6,5,7,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:18ClClClSN2N2N2NC3CC3C3CHHHHH/rB:;;;;;;;s5s6;s1s2s3s9;s4s5s7;s6s7s8;s4;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000026980 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H5Cl3N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.50429999999994 0 1 AuxInfo=1/0/N:13,9,12,11,10,1,2,3,8,6,5,7,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:18ClClClSN2N2N2NC3CC3C3CHHHHH/rB:;;;;;;;s5s6;s1s2s3s9;s4s5s7;s6s7s8;s4;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12866.inp" -scrdir="/scratch/" chk=000026980-Freq.chk nprocshared=8 mem=31GB #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 000026980 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 32 14 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000084 0.045277 0.013823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.805021e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.4511303942 172 380 172 65 65 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.50429999999994 AuxInfo=1/0/N:13,9,12,11,10,1,2,3,8,6,5,7,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:18ClClClSN2N2N2NC3CC3C3CHHHHH/rB:;;;;;;;s5s6;s1s2s3s9;s4s5s7;s6s7s8;s4;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.014153 0.000000 3.034950 3.013566 0.000000 6.395691 5.318206 6.415116 0.000000 3.797502 2.935953 3.810190 2.742827 0.000000 3.141674 4.070068 3.129986 4.533454 2.421266 0.000000 5.169095 5.276668 5.172683 2.685569 2.430799 2.442769 0.000000 5.216141 6.357078 5.202446 5.030878 4.098219 2.343714 2.346745 0.000000 2.777110 2.821418 2.778964 3.971992 1.357849 1.353952 2.725389 3.543046 0.000000 1.866552 1.845476 1.866408 5.227184 2.485496 2.444269 4.261876 4.787982 1.536698 0.000000 4.853592 4.306874 4.865117 1.801607 1.375925 2.732028 1.357810 3.550564 2.295532 3.717781 0.000000 4.391364 5.113626 4.384398 3.952258 2.735237 1.381377 1.375574 1.363020 2.298348 3.697100 2.301310 0.000000 6.279017 4.454264 6.306326 1.883462 2.882753 5.236855 4.116507 6.385697 4.230688 5.023448 2.835732 5.120069 0.000000 6.161429 7.174976 6.150637 5.074548 4.686145 3.270531 2.527328 1.017549 4.356577 5.698964 3.869710 2.061970 6.637270 0.000000 5.063751 6.569496 5.042748 5.947038 4.673915 2.514648 3.269895 1.017700 3.853255 4.851236 4.358560 2.059993 7.179789 1.776245 0.000000 5.652707 3.956139 6.138787 2.480559 2.757514 5.100853 4.305841 6.451812 4.009464 4.634078 3.006208 5.153294 1.098076 6.795509 7.175574 0.000000 6.149144 3.977586 5.712977 2.480748 2.783879 5.127280 4.321193 6.470864 4.038482 4.665906 3.023214 5.173957 1.098068 6.810803 7.197018 1.797372 0.000000 7.334271 5.419009 7.370565 2.416271 3.974961 6.298719 4.969348 7.293464 5.327111 6.108680 3.779767 6.080984 1.100945 7.446210 8.136399 1.813471 1.813535 0.000000 C5H5Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.50429999999994 AuxInfo=1/0/N:13,9,12,11,10,1,2,3,8,6,5,7,4/E:(6,7,8)/CRV:2.3,3.3,4.3,10.2,11.2,12.2/rA:18ClClClSN2N2N2NC3CC3C3CHHHHH/rB:;;;;;;;s5s6;s1s2s3s9;s4s5s7;s6s7s8;s4;s8;s8;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.6268126 0.3517103 0.2635153 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= 5460 NPrTT= 25935 LenC2= 4686 LenP2D= 14522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.85D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2189.67540819314 -2189.21783651709 0.457571676055 -2189.72907182630 -0.511235309215 -2189.82531400007 -0.096242173766 -2189.89380769969 -0.068493699619 -2189.90945503359 -0.015647333901 -2189.91099284224 -0.001537808652 -2189.91150682242 -0.000513980184 -2189.91154768799 -0.000040865572 -2189.91154931927 -0.000001631275 -2189.91162170649 -0.000072387219 -2189.91162160629 0.000000100201 -2189.91162162623 -0.000000019942 -2189.91162209003 -0.000000463797 -2189.91162211212 -0.000000022093 -2189.91162211401 -0.000000001892 -2189.91162211415 -0.000000000137 -2189.91162211413 0.000000000020 -2189.91162211411 0.000000000015 -2189.91162211 19 2.183246170425e+03 -7.630862107939e+03 2.035253185005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383675. IVT= 110022 IEndB= 110022 NGot= 4160749568 MDV= 4049954666 LenX= 4049954666 LenY= 4049924641 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= 14878 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279391. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.22D-14 1.75D-09 XBig12= 3.47D+02 1.08D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.22D-14 1.75D-09 XBig12= 1.43D+02 3.11D+00. 54 vectors produced by pass 2 Test12= 1.22D-14 1.75D-09 XBig12= 1.09D+00 1.99D-01. 54 vectors produced by pass 3 Test12= 1.22D-14 1.75D-09 XBig12= 2.33D-03 7.21D-03. 50 vectors produced by pass 4 Test12= 1.22D-14 1.75D-09 XBig12= 1.28D-06 1.43D-04. 15 vectors produced by pass 5 Test12= 1.22D-14 1.75D-09 XBig12= 3.04D-10 3.36D-06. 3 vectors produced by pass 6 Test12= 1.22D-14 1.75D-09 XBig12= 1.23D-13 7.44D-08. 1 vectors produced by pass 7 Test12= 1.22D-14 1.75D-09 XBig12= 8.74D-17 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 285 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.270 18.925 166.000 -0.017 0.008 82.056 277.739 53.118 342.090 -0.036 0.046 149.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.200S 2017-04-30T08:37:25.000+02:00 -100.72333 -100.72209 -100.72197 -88.11568 -14.04939 -14.03187 -14.03104 -14.03048 -10.08485 -10.04290 -10.02340 -10.02242 -9.92958 -9.20207 -9.20070 -9.20058 -7.71688 -7.02899 -7.02752 -7.02741 -7.01374 -7.01322 -7.01246 -7.01234 -7.01203 -7.01190 -5.74005 -5.73428 -5.72691 -0.97861 -0.89760 -0.87352 -0.84221 -0.82355 -0.76330 -0.76213 -0.74260 -0.66863 -0.64813 -0.59728 -0.56321 -0.54856 -0.50401 -0.48075 -0.44969 -0.44730 -0.42004 -0.41868 -0.41058 -0.39061 -0.37025 -0.35027 -0.33635 -0.32874 -0.31026 -0.30208 -0.30041 -0.29039 -0.27944 -0.27463 -0.26415 -0.24453 -0.23874 -0.23502 -0.22437 -0.11468 -0.08966 -0.07669 -0.04544 -0.02207 -0.00943 0.02054 0.04880 0.05310 0.09095 0.11050 0.13232 0.14727 0.15790 0.16537 0.17397 0.18955 0.22099 0.23268 0.24656 0.24796 0.25598 0.26867 0.28966 0.30269 0.31247 0.33014 0.34039 0.34270 0.36847 0.37239 0.38479 0.39691 0.41573 0.43057 0.44623 0.48498 0.49907 0.51336 0.51760 0.52965 0.55277 0.55343 0.56484 0.59099 0.59199 0.62485 0.63587 0.63856 0.65403 0.66889 0.68257 0.68711 0.70947 0.73288 0.73882 0.76485 0.76808 0.77660 0.79532 0.82858 0.86995 0.88704 0.89820 0.91408 0.96040 0.96579 0.96915 1.04512 1.06649 1.06775 1.10202 1.12960 1.20205 1.28141 1.36213 1.39453 1.46608 5.09948 5.10904 5.17882 5.85013 5.85372 5.87610 5.88513 5.88746 5.89837 5.89992 5.90039 5.90976 7.41965 8.61202 8.68545 8.74044 22.37503 22.41107 22.42566 22.51999 22.53985 31.42068 31.46395 31.50285 31.53440 191.67875 217.48863 217.56284 217.62615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl S N N N N C C C C C H H H H H 0.103460 0.126215 0.103964 0.291702 0.028920 -0.025119 -0.003723 -0.575628 0.309639 -0.756919 -0.336916 0.040045 -0.822679 0.347445 0.349413 0.287237 0.286431 0.246511 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 S N N N N C C C C C 0.103460 0.126215 0.103964 0.291702 0.028920 -0.025119 -0.003723 0.121230 0.309639 -0.756919 -0.336916 0.040045 -0.002500 0.00000 -7.60080805e-01 7.43360191e-01 -1.51651735e-04 1.51269799e+02 1.89249289e+01 1.66000400e+02 -1.71084049e-02 8.48928258e-03 8.20563536e+01 -12.8179 -9.9915 -6.4915 -2.7068 -0.0034 -0.0032 -0.0025 61.7527 90.5205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.7145 61.6962 90.5186 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5.1507 9.1996 7.0769 1.2546 7.6638 1.2786 1.3578 7.2908 3.7128 2.7879 5.5617 6.4744 6.5262 7.7429 8.9421 0.1276 3.0936 2.0217 0.6435 1.5608 0.0854 3.8011 3.4004 1.7417 0.2442 1.8453 2.6321 0.0235 0.1223 0.0409 0.3674 13.9060 291.7640 0.0083 16.8656 62.1493 1.9054 2.7826 93.1913 126.1831 126.1641 0.0758 5.9134 16.0174 7.1932 0.3641 12.3139 26.2860 140.1766 126.4124 45.1629 8.9189 214.3071 16.1049 92.6526 285.5517 345.7735 534.5015 15.4804 8.6010 7.6767 150.7660 59.4099 17 17 17 16 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.18 0.18 -0.14 0.00 0.00 0.28 -0.17 -0.18 -0.14 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 0.26 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 -0.30 0.00 0.00 0.25 0.00 0.00 0.34 0.01 -0.06 -0.31 -0.01 0.06 -0.31 0.00 0.00 -0.33 -0.05 0.03 0.01 0.00 0.00 0.02 0.05 -0.03 0.01 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.27 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