Gaussian 09 GINC-KIMIK2028 CBGUSER 000077338 EM64L-G09RevD.01 9-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 219.0263999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,14,5,12,13,6,1,2,3,4/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s5;s7;s8;s9s10;s1s3;s2s4;s12s13;s7;s8;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16414.inp" -scrdir="/scratch/" chk=000077338.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 000077338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R19 R20 R21 1 2 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 13 14 12 13 6 12 6 13 6 7 8 9 15 10 16 11 17 11 18 19 14 14 20 1.7148 1.7148 1.3435 1.3492 1.3434 1.3492 1.4469 1.3948 1.3948 1.3949 1.0873 1.3949 1.0873 1.3948 1.0861 1.3949 1.0862 1.0861 1.3798 1.38 1.0834 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 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 A29 A30 A31 A32 6 6 6 6 7 3 3 4 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 3 2 2 4 12 12 13 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 13 7 8 8 4 5 5 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 3 14 14 4 14 14 13 20 20 114.6839 114.6824 120.0043 119.9938 120.0019 127.4946 116.2519 116.2536 120.0009 121.7806 118.2156 119.9984 121.7821 118.2165 119.9974 120.0279 119.9746 119.9988 120.026 119.9751 120.0025 119.9998 119.9977 114.9509 121.2975 123.7516 114.9551 121.2944 123.7505 115.6371 122.1884 122.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 12 12 6 6 13 13 6 6 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 7 7 17 17 8 8 18 18 1 1 3 3 2 2 4 4 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 12 12 6 6 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 4 5 1 14 3 5 2 14 3 4 3 4 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 13 20 13 20 12 20 12 20 -0.0038 179.9562 179.9486 0.0032 0.0091 -179.9509 179.968 -0.0144 -30.0041 149.9606 149.9941 -30.0413 -179.9975 -0.6266 0.0043 179.3753 -179.9875 -0.6217 0.0106 179.3765 -0.0149 179.8692 -179.4081 0.476 -0.0149 179.8618 -179.4032 0.4735 0.0106 -179.9938 -179.8736 0.122 0.0043 -179.9913 -179.8724 0.132 -179.9501 0.0485 -0.0081 179.9906 -179.9672 0.0341 0.0141 -179.9846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 27338 LenC2= 4854 LenP2D= 16276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.15D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00631 0.01944 0.02005 0.02105 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02169 0.02354 0.02356 0.02358 0.02364 0.02429 0.02724 0.14240 0.16000 0.16000 0.16000 0.16000 0.16049 0.19138 0.22000 0.22011 0.23648 0.24943 0.25000 0.25000 0.25000 0.25000 0.27445 0.29104 0.34165 0.35123 0.35205 0.35262 0.35268 0.35370 0.35874 0.40426 0.42244 0.42560 0.46365 0.46482 0.46486 0.46543 0.47728 0.48771 0.52339 0.52935 0.56257 0.63339 RFO step: Lambda=-2.72450504D-06. 1 2 3 0.00208571 0.00000290 0.00000000 0.00000226 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.44051 3.44051 2.60240 2.52557 2.60240 2.52557 2.78960 2.68665 2.68665 2.66243 2.06728 2.66243 2.06728 2.67572 2.06960 2.67572 2.06960 2.07063 2.67014 2.67014 2.05856 2.04703 2.04703 2.09658 2.09659 2.09001 2.14661 2.06829 2.06829 2.09404 2.07241 2.11673 2.09404 2.07241 2.11673 2.09713 2.09174 2.09432 2.09713 2.09174 2.09432 2.09401 2.09459 2.09459 2.04920 2.06180 2.17218 2.04919 2.06180 2.17219 1.98132 2.15093 2.15093 0.00115 -3.14092 -3.14052 -0.00200 0.00073 -3.14039 -3.14020 -0.00192 -0.00007 3.14106 3.14153 -0.00052 3.14147 -0.00020 -0.00013 3.14138 3.14151 -0.00021 -0.00007 3.14139 0.00022 -3.14122 -3.14129 0.00046 0.00019 -3.14125 -3.14127 0.00047 -0.00011 3.14149 3.14133 -0.00026 -0.00010 3.14149 3.14134 -0.00025 3.13942 -0.00214 0.00092 -3.14063 3.13941 -0.00222 0.00115 -3.14048 -0.00058 -0.00058 0.00008 0.00033 0.00008 0.00033 0.00036 0.00003 0.00003 0.00007 0.00002 0.00007 0.00002 0.00007 0.00004 0.00007 0.00004 0.00003 0.00008 0.00008 0.00007 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00012 -0.00006 -0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 0.00010 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 0.00009 -0.00003 -0.00005 -0.00005 0.00008 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00008 -0.00004 -0.00004 0.00009 0.00009 -0.00005 -0.00005 0.00003 0.00003 -0.00012 -0.00008 -0.00012 -0.00008 -0.00033 -0.00005 -0.00005 -0.00005 -0.00002 -0.00005 -0.00002 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00007 -0.00007 -0.00009 0.00010 0.00010 0.00003 0.00003 -0.00005 -0.00008 0.00004 0.00004 0.00004 0.00018 -0.00022 0.00004 0.00019 -0.00022 -0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00011 -0.00009 -0.00001 0.00011 -0.00009 0.00007 -0.00004 -0.00004 0.00002 0.00007 -0.00050 -0.00009 0.00006 0.00002 -0.00053 -0.00010 0.00439 0.00442 0.00438 0.00442 -0.00024 -0.00056 -0.00024 -0.00056 -0.00024 -0.00056 -0.00024 -0.00056 0.00048 0.00041 0.00081 0.00074 0.00049 0.00042 0.00081 0.00074 -0.00024 -0.00024 -0.00017 -0.00017 -0.00024 -0.00024 -0.00018 -0.00018 0.00047 0.00047 0.00006 0.00005 0.00047 0.00048 0.00004 0.00004 -0.00283 -0.00283 -0.00003 0.00100 -0.00003 0.00100 0.00107 -0.00007 -0.00007 0.00020 0.00003 0.00020 0.00003 0.00011 0.00009 0.00011 0.00009 0.00007 0.00002 0.00002 0.00027 -0.00034 -0.00034 0.00007 0.00006 -0.00013 0.00083 -0.00041 -0.00041 0.00011 0.00009 -0.00020 0.00011 0.00009 -0.00020 0.00005 -0.00025 0.00019 0.00005 -0.00025 0.00019 -0.00019 0.00010 0.00010 -0.00013 0.00063 -0.00050 -0.00012 0.00063 -0.00050 0.00085 -0.00042 -0.00043 -0.00184 -0.00093 -0.00128 0.00308 -0.00104 -0.00194 -0.00187 0.00292 -0.00161 -0.00075 -0.00163 -0.00077 0.00014 0.00021 0.00016 0.00023 0.00006 0.00023 0.00005 0.00021 -0.00024 -0.00008 -0.00031 -0.00015 -0.00017 -0.00001 -0.00034 -0.00018 0.00011 0.00011 -0.00005 -0.00005 0.00010 0.00010 -0.00007 -0.00006 0.00301 0.00294 -0.00138 -0.00145 0.00303 0.00310 -0.00179 -0.00172 -0.00280 -0.00280 -0.00015 0.00092 -0.00015 0.00092 0.00074 -0.00011 -0.00011 0.00014 0.00001 0.00014 0.00001 0.00006 0.00004 0.00006 0.00004 0.00002 -0.00005 -0.00005 0.00018 -0.00024 -0.00024 0.00009 0.00009 -0.00018 0.00074 -0.00037 -0.00037 0.00014 0.00028 -0.00042 0.00014 0.00028 -0.00042 0.00004 -0.00020 0.00016 0.00004 -0.00020 0.00016 -0.00019 0.00009 0.00009 -0.00014 0.00074 -0.00059 -0.00014 0.00074 -0.00059 0.00093 -0.00046 -0.00047 -0.00181 -0.00087 -0.00178 0.00299 -0.00098 -0.00192 -0.00239 0.00283 0.00277 0.00367 0.00275 0.00365 -0.00010 -0.00035 -0.00008 -0.00033 -0.00018 -0.00033 -0.00020 -0.00035 0.00025 0.00034 0.00050 0.00059 0.00031 0.00041 0.00046 0.00056 -0.00013 -0.00013 -0.00023 -0.00023 -0.00015 -0.00015 -0.00024 -0.00024 0.00348 0.00340 -0.00132 -0.00140 0.00350 0.00358 -0.00175 -0.00168 3.43771 3.43771 2.60225 2.52649 2.60225 2.52649 2.79034 2.68653 2.68653 2.66257 2.06729 2.66257 2.06729 2.67578 2.06964 2.67578 2.06964 2.07065 2.67009 2.67009 2.05874 2.04679 2.04679 2.09668 2.09668 2.08983 2.14735 2.06792 2.06792 2.09419 2.07268 2.11631 2.09419 2.07269 2.11631 2.09717 2.09154 2.09448 2.09717 2.09154 2.09448 2.09382 2.09468 2.09468 2.04905 2.06254 2.17159 2.04905 2.06254 2.17159 1.98225 2.15047 2.15047 -0.00066 3.14140 3.14089 0.00099 -0.00025 3.14088 3.14059 0.00091 0.00270 -3.13845 -3.13890 0.00313 3.14137 -0.00055 -0.00021 3.14105 3.14133 -0.00054 -0.00027 3.14104 0.00047 -3.14088 -3.14079 0.00105 0.00050 -3.14085 -3.14081 0.00103 -0.00024 3.14135 3.14111 -0.00049 -0.00025 3.14135 3.14110 -0.00049 -3.14028 0.00127 -0.00040 3.14115 -3.14027 0.00136 -0.00060 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000584 0.000112 0.007572 0.002087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.885783e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 13 14 12 13 6 12 6 13 6 7 8 9 15 10 16 11 17 11 18 19 14 14 20 1.8206 1.8206 1.3771 1.3365 1.3771 1.3365 1.4762 1.4217 1.4217 1.4089 1.094 1.4089 1.094 1.4159 1.0952 1.4159 1.0952 1.0957 1.413 1.413 1.0893 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0004|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 6 6 6 7 3 3 4 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 3 2 2 4 12 12 13 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 12 13 7 8 8 4 5 5 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 3 14 14 4 14 14 13 20 20 117.2864 117.2863 120.1254 120.1256 119.749 122.9917 118.5041 118.5042 119.9799 118.7403 121.2798 119.9799 118.7403 121.2798 120.1566 119.848 119.9954 120.1566 119.8479 119.9955 119.978 120.011 120.011 117.4103 118.1325 124.457 117.4101 118.1325 124.4571 113.5214 123.2392 123.2394 -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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 6 6 13 13 6 6 7 7 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 16 16 7 7 17 17 8 8 18 18 1 1 3 3 2 2 4 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 12 12 6 6 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 4 5 1 14 3 5 2 14 3 4 3 4 9 15 9 15 10 16 10 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 13 20 13 20 12 20 12 0.066 180.0385 180.0617 -0.1146 0.0416 180.0691 180.0798 -0.11 -0.0042 -180.0305 -180.0037 -0.03 179.9929 -0.0117 -0.0077 179.9878 179.9953 -0.0122 -0.0042 179.9883 0.0128 -179.9785 -179.9825 0.0262 0.0109 -179.9805 -179.9814 0.0272 -0.0061 179.9939 179.9852 -0.0148 -0.0058 179.9942 179.9856 -0.0144 -180.1245 -0.1225 0.0529 180.055 -180.1252 -0.1273 0.0658 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:11,9,10,7,8,14,5,12,13,6,1,2,3,4/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s5;s7;s8;s9s10;s1s3;s2s4;s12s13;s7;s8;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.404520 0.000000 2.590908 4.442579 0.000000 4.442601 2.591007 2.409751 0.000000 4.956913 4.956960 2.370265 2.370207 0.000000 3.826139 3.826120 1.343498 1.343403 1.446900 0.000000 5.163382 6.161422 2.808982 3.595917 1.394843 2.461212 0.000000 6.161595 5.163646 3.596011 2.808929 1.394838 2.461078 2.415958 0.000000 6.491957 7.310790 4.180489 4.745128 2.415999 3.739732 1.394900 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22401 0.97482 1.00910 1.09724 0.90738 1.80028 1.78700 1.80129 0.22677 0.22784 0.22739 0.90026 0.73149 0.90529 0.85249 0.59354 0.93275 0.74383 1.22401 0.97482 1.00910 1.09724 0.90739 1.80028 1.78700 1.80129 0.22677 0.22784 0.22739 0.90024 0.73149 0.90529 0.85248 0.59356 0.93275 1.15973 0.83023 0.89217 0.72386 0.98418 1.09463 0.86855 -0.03921 0.16417 0.26926 1.15973 0.83023 0.89217 0.72378 0.98421 1.09468 0.86852 -0.03922 0.16414 0.26921 1.17427 0.81381 0.76026 0.39509 0.90971 0.92299 0.81871 -0.09834 -0.16520 0.13434 1.17436 0.81386 0.78555 0.35352 0.96386 0.86295 0.76176 -0.05464 0.26080 0.22473 1.17436 0.81397 0.75571 0.54153 0.93693 0.91040 0.78132 0.05767 0.16436 0.21534 1.17436 0.81397 0.75572 0.54148 0.93694 0.91042 0.78131 0.05761 0.16435 0.21538 1.17437 0.81410 0.75585 0.50871 0.93010 0.91031 0.78721 0.00971 0.12614 0.21835 1.17437 0.81410 0.75584 0.50878 0.93009 0.91027 0.78720 0.00975 0.12612 0.21833 1.17440 0.81411 0.75951 0.50885 0.95040 0.89519 0.77265 0.15556 0.01317 0.18687 1.17436 0.81403 0.77177 0.51314 0.90700 0.87614 0.80657 0.07216 0.05242 0.22670 1.17436 0.81403 0.77176 0.51324 0.90696 0.87610 0.80653 0.07218 0.05247 0.22668 1.17425 0.81411 0.75299 0.42044 0.96544 0.89207 0.81718 0.18298 -0.13173 0.20929 0.51591 0.21900 0.51592 0.21897 0.52006 0.24379 0.52004 0.24385 0.52017 0.24274 0.50771 0.20970 -0.0596 -0.0004 0.0010 0.0596 -78.0607 -96.8283 -94.7395 -0.0011 0.0001 4.5479 11.8155 -6.9521 -4.8634 -0.0011 0.0001 4.5479 -131.7159 -0.0027 -0.0160 -55.0040 -0.0045 0.0060 -32.4799 -0.0012 -0.0019 -8.7261 -3409.8585 -1541.0274 -162.0310 -0.0124 -0.0515 -0.0146 38.5871 -0.0352 20.6590 -861.0776 -682.4985 -284.3352 36.9258 -0.0145 -0.0040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:11,9,10,7,8,14,5,12,13,6,1,2,3,4/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s5;s7;s8;s9s10;s1s3;s2s4;s12s13;s7;s8;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.559718 0.000000 2.709469 4.560478 0.000000 4.560479 2.709469 2.420400 0.000000 5.155527 5.155529 2.452740 2.452742 0.000000 3.992460 3.992460 1.377132 1.377133 1.476192 0.000000 5.287751 6.452417 2.847005 3.749411 1.421712 2.511390 0.000000 6.452418 5.287761 3.749411 2.847012 1.421712 2.511392 2.459356 0.000000 6.648417 7.604936 4.255858 4.903841 2.451137 3.801772 1.408895 2.831219 0.000000 7.604933 6.648429 4.903839 4.255865 2.451137 3.801774 2.831219 1.408895 2.452193 0.000000 7.692367 7.692376 5.109421 5.109426 2.830643 4.306835 2.448302 2.448303 1.415931 1.415932 0.000000 1.820640 4.056555 1.336474 2.739893 3.665311 2.317363 4.183385 4.828423 5.592176 6.088388 6.410086 0.000000 4.056554 1.820641 2.739890 1.336476 3.665313 2.317363 4.828420 4.183393 6.088388 5.592185 6.410091 2.363594 0.000000 2.781578 2.781580 2.433010 2.433012 4.244068 2.767876 5.107843 5.107849 6.483496 6.483501 7.074711 1.412976 1.412976 0.000000 4.531554 6.679848 2.473470 4.074743 2.171105 2.707317 1.093957 3.442523 2.186832 3.924975 3.448010 3.748995 4.928929 4.897079 0.000000 6.679855 4.531570 4.074746 2.473481 2.171105 2.707322 3.442523 1.093956 3.924975 2.186832 3.448010 4.928937 3.749009 4.897091 4.332120 0.000000 7.037864 8.585578 4.899175 5.876125 3.443467 4.681799 2.172628 3.926400 1.095184 3.444500 2.180546 6.219241 6.997058 7.247912 2.522014 5.020153 0.000000 8.585577 7.037880 5.876123 4.899183 3.443467 4.681802 3.926400 2.172628 3.444501 1.095184 2.180547 6.997060 6.219252 7.247919 5.020153 2.522013 4.349231 0.000000 8.723036 8.723047 6.179422 6.179428 3.926371 5.402563 3.440104 3.440105 2.181163 2.181164 1.095728 7.489756 7.489761 8.170439 4.355278 4.355278 2.511493 2.511495 0.000000 2.951397 2.951403 3.421212 3.421215 5.333409 3.857217 6.170721 6.170728 7.555989 7.555995 8.164052 2.206935 2.206937 1.089341 5.893792 5.893806 8.293507 8.293516 9.259780 0.000000 0.7154819 0.3357322 0.2285075 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= 161 161 161 161 161 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 27338 LenC2= 4817 LenP2D= 16075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.62D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 159 159 159 159 159 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1413.21169436614 -1413.23595834903 -0.024263982887 -1413.38788116113 -0.151922812099 -1413.38675238160 0.001128779524 -1413.43261329968 -0.045860918081 -1413.43450275501 -0.001889455328 -1413.43466581548 -0.000163060469 -1413.43469920911 -0.000033393631 -1413.43483220169 -0.000132992578 -1413.43483206340 0.000000138286 -1413.43483245989 -0.000000396485 -1413.43483260260 -0.000000142712 -1413.43483262277 -0.000000020174 -1413.43483262349 -0.000000000719 -1413.43483262358 -0.000000000084 -1413.43483262360 -0.000000000018 -1413.43483262361 -0.000000000010 -1413.43483262 17 1.409591720272e+03 -5.286581308472e+03 1.487197739508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.34614504e-02 -1.53623878e-04 3.85778883e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.024960851 0.037261673 -0.004044904 0.024941640 -0.037227232 0.004061474 0.017334333 0.012712257 0.000303606 0.017407756 -0.012786465 -0.000279456 -0.001155528 -0.000008140 -0.000037089 -0.024476917 0.000100148 0.000054283 -0.005976114 0.016295420 0.006098671 -0.006020432 -0.016276933 -0.006095771 -0.003558539 0.008134890 0.004011222 -0.003597928 -0.008148399 -0.004020676 -0.014040859 -0.000036623 -0.000006250 -0.030407941 -0.000885155 0.000702023 -0.030326471 0.000974288 -0.000812902 0.028166442 -0.000142546 0.000045456 0.007004850 0.001700823 -0.000511144 0.007010866 -0.001712427 0.000503272 -0.002869260 0.004996260 0.002525520 -0.002852435 -0.004960762 -0.002503995 -0.006815890 0.000001610 -0.000001219 0.005271577 0.000007312 0.000007877 0.037261673 0.012612093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1413.45449918875 -1413.45573322412 -0.001234035379 -1413.45573022247 0.000003001649 -1413.45573910288 -0.000008880402 -1413.45574107603 -0.000001973148 -1413.45586897097 -0.000127894949 -1413.45586918097 -0.000000209996 -1413.45586906861 0.000000112359 -1413.45586920977 -0.000000141161 -1413.45586921323 -0.000000003457 -1413.45586921356 -0.000000000331 -1413.45586921363 -0.000000000069 -1413.45586921361 0.000000000020 -1413.45586921 13 1.408515749165e+03 -5.238160943876e+03 1.463631659930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 V V V V -100.725033 -100.725033 -14.040749 -14.040739 -10.031658 -10.031657 -10.016118 -9.961964 -9.935497 -9.924951 -9.920974 -9.920943 -9.920552 -9.920546 -9.203968 -9.203941 -7.029843 -7.029843 -7.016340 -7.016338 -7.015207 -7.015207 -0.958086 -0.874003 -0.817119 -0.790474 -0.782834 -0.739000 -0.702440 -0.689940 -0.633214 -0.602365 -0.555382 -0.554014 -0.512487 -0.494065 -0.471637 -0.443183 -0.432204 -0.414768 -0.414182 -0.399004 -0.392366 -0.385955 -0.356341 -0.353088 -0.325854 -0.318204 -0.314344 -0.293299 -0.287149 -0.285583 -0.277032 -0.272555 -0.241308 -0.239054 -0.234950 -0.114515 -0.098842 -0.053986 -0.049507 -0.033494 -0.012811 0.039810 0.092774 0.102065 0.111851 0.122182 0.126726 0.140509 0.141208 0.151521 0.163338 0.194699 0.200526 0.204369 0.224897 0.227033 0.242233 0.255984 0.266257 0.267158 0.282754 0.301697 0.310584 0.314414 0.317167 0.328977 0.337673 0.347374 0.350300 0.355385 0.369677 0.377599 0.378167 0.389383 0.393112 0.393941 0.403747 0.412850 0.422680 0.439721 0.451109 0.457863 0.468947 0.482140 0.526454 0.547899 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0.00000 -1.80400 -1.41224 -0.17926 0.00000 0.00001 -0.62891 -0.13943 -0.00003 -0.99429 0.00003 -3.75958 0.73050 -0.00001 2.87654 -0.52400 0.00001 -0.00006 -0.00075 0.00000 -0.10360 0.16176 0.00000 -0.36987 0.00000 -0.02409 -0.19159 0.00000 0.05997 0.00000 0.04776 0.05149 0.00000 -0.05512 -0.02622 0.14589 0.00000 -0.07449 0.00000 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74386 1.22398 0.97511 1.00958 1.09647 0.91694 1.79866 1.78711 1.80128 0.22737 0.22844 0.22776 0.87383 0.72499 0.90065 0.86143 0.65671 0.95102 0.74386 1.22398 0.97511 1.00958 1.09647 0.91694 1.79866 1.78711 1.80128 0.22737 0.22844 0.22776 0.87383 0.72499 0.90065 0.86144 0.65670 0.95102 1.15968 0.83033 0.88447 0.72489 0.98892 1.08804 0.87416 -0.05183 0.17782 0.27663 1.15968 0.83033 0.88447 0.72489 0.98893 1.08801 0.87418 -0.05182 0.17779 0.27665 1.17434 0.81387 0.75528 0.45564 0.88552 0.92995 0.79778 -0.09422 -0.25199 0.21113 1.17448 0.81392 0.78313 0.39060 0.94361 0.82887 0.75894 -0.04891 0.26257 0.21456 1.17440 0.81400 0.75602 0.56313 0.93178 0.93630 0.73694 0.04318 0.16726 0.21909 1.17440 0.81400 0.75602 0.56313 0.93177 0.93631 0.73694 0.04318 0.16726 0.21909 1.17441 0.81413 0.75514 0.52823 0.92159 0.92828 0.75706 0.00884 0.09562 0.23986 1.17441 0.81413 0.75514 0.52823 0.92159 0.92828 0.75706 0.00884 0.09561 0.23985 1.17445 0.81414 0.76022 0.52859 0.94465 0.90780 0.73854 0.14951 -0.02280 0.22875 1.17447 0.81409 0.76412 0.56208 0.89333 0.83708 0.79403 0.07259 0.05976 0.22190 1.17447 0.81409 0.76412 0.56208 0.89334 0.83707 0.79404 0.07259 0.05974 0.22191 1.17434 0.81415 0.75706 0.45495 0.95995 0.86869 0.80125 0.18112 -0.13129 0.20851 0.51089 0.21067 0.51089 0.21067 0.51522 0.25112 0.51522 0.25112 0.51522 0.25057 0.50379 0.20902 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl N N C C C C C C C C C C H H H H H H -0.005174 -0.005174 0.046886 0.046885 0.322688 -0.121769 -0.342084 -0.342085 -0.223150 -0.223150 -0.223846 -0.193447 -0.193447 -0.088742 0.278440 0.278439 0.233663 0.233663 0.234210 0.287197 0.00000 -5.27148375e-01 4.34407071e-06 5.80997138e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3399 0.0000 0.0001 1.3399 -78.7658 -97.3369 -97.0932 -0.0002 -0.0007 -0.0420 12.2995 -6.2716 -6.0279 -0.0002 -0.0007 -0.0420 -157.2694 0.0025 -0.0226 -69.8369 -0.0008 -0.0012 -33.4624 0.0003 -0.0071 -6.7125 -3624.0165 -1629.7853 -155.6370 0.0224 -0.0479 0.0247 -129.4408 -0.0241 -143.0943 -920.8116 -740.6739 -308.1134 -33.2800 -0.0136 0.0069 0 -1413.4558692 2.325E-9 2.316E-4 9.1443693,-4.662799,-4.4815703,-0.0001561,-0.0005111,-0.0312368 C01 [X(C10H6Cl2N2)] -0.5271484 0.0000043 0.0000581 @ -0.000296664 -0.000484018 -0.000151391 -0.000296670 0.000483167 0.000158150 -0.000372238 0.000152065 -0.000117232 -0.000371940 -0.000145375 0.000085838 -0.000304446 0.000002236 -0.000012815 0.000442730 -0.000010898 0.000057748 0.000007920 0.000044773 0.000014409 0.000007733 -0.000042807 -0.000022947 -0.000030549 -0.000016704 -0.000003734 -0.000030362 0.000015935 0.000006756 -0.000063867 -0.000000137 -0.000000236 0.000668489 0.000554366 0.000401906 0.000667983 -0.000550532 -0.000426761 -0.000146767 -0.000001427 0.000007351 0.000030988 0.000003614 -0.000013256 0.000031180 -0.000004003 0.000014243 0.000007478 0.000046947 0.000022778 0.000007505 -0.000046782 -0.000021976 -0.000027638 0.000000027 -0.000000330 0.000069136 -0.000000445 0.000001496 219.0263999999999 AuxInfo=1/0/N:11,9,10,7,8,14,5,12,13,6,1,2,3,4/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s5;s7;s8;s9s10;s1s3;s2s4;s12s13;s7;s8;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000077338 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H6Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.0263999999999 0 1 AuxInfo=1/0/N:11,9,10,7,8,14,5,12,13,6,1,2,3,4/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s5;s7;s8;s9s10;s1s3;s2s4;s12s13;s7;s8;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27532.inp" -scrdir="/scratch/" chk=000077338-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000703 0.000232 0.002807 0.000830 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.231032e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 952.5577191201 168 384 168 57 57 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:11,9,10,7,8,14,5,12,13,6,1,2,3,4/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s5;s7;s8;s9s10;s1s3;s2s4;s12s13;s7;s8;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.559718 0.000000 2.709468 4.560477 0.000000 4.560479 2.709468 2.420400 0.000000 5.155526 5.155529 2.452739 2.452742 0.000000 3.992460 3.992460 1.377132 1.377133 1.476192 0.000000 5.287750 6.452417 2.847005 3.749411 1.421712 2.511390 0.000000 6.452417 5.287762 3.749411 2.847012 1.421712 2.511393 2.459356 0.000000 6.648416 7.604936 4.255858 4.903841 2.451137 3.801773 1.408894 2.831219 0.000000 7.604932 6.648429 4.903839 4.255865 2.451137 3.801774 2.831219 1.408895 2.452194 0.000000 7.692367 7.692376 5.109421 5.109426 2.830643 4.306835 2.448302 2.448302 1.415932 1.415931 0.000000 1.820640 4.056555 1.336474 2.739892 3.665310 2.317362 4.183384 4.828423 5.592175 6.088387 6.410086 0.000000 4.056554 1.820641 2.739890 1.336476 3.665313 2.317363 4.828421 4.183393 6.088388 5.592185 6.410091 2.363594 0.000000 2.781578 2.781580 2.433010 2.433012 4.244067 2.767875 5.107843 5.107849 6.483496 6.483501 7.074710 1.412976 1.412976 0.000000 4.531553 6.679848 2.473470 4.074743 2.171105 2.707318 1.093956 3.442523 2.186832 3.924975 3.448010 3.748995 4.928929 4.897079 0.000000 6.679855 4.531570 4.074747 2.473481 2.171106 2.707323 3.442524 1.093957 3.924976 2.186832 3.448010 4.928937 3.749010 4.897091 4.332120 0.000000 7.037864 8.585578 4.899175 5.876125 3.443467 4.681800 2.172628 3.926400 1.095183 3.444500 2.180545 6.219241 6.997059 7.247912 2.522015 5.020153 0.000000 8.585576 7.037879 5.876123 4.899183 3.443467 4.681801 3.926400 2.172627 3.444501 1.095184 2.180547 6.997059 6.219252 7.247918 5.020153 2.522012 4.349230 0.000000 8.723036 8.723046 6.179422 6.179427 3.926371 5.402563 3.440104 3.440104 2.181163 2.181163 1.095728 7.489755 7.489761 8.170438 4.355277 4.355278 2.511493 2.511495 0.000000 2.951397 2.951404 3.421211 3.421215 5.333408 3.857216 6.170720 6.170728 7.555989 7.555995 8.164051 2.206934 2.206936 1.089341 5.893791 5.893807 8.293507 8.293516 9.259779 0.000000 C10H6Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.0263999999999 AuxInfo=1/0/N:11,9,10,7,8,14,5,12,13,6,1,2,3,4/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:20ClClN2N2C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s3s4s5;s5;s5;s7;s8;s9s10;s1s3;s2s4;s12s13;s7;s8;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.7154819 0.3357322 0.2285075 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= 27338 LenC2= 4817 LenP2D= 16075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 8.62D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 159 159 159 159 159 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1413.25909698665 -1413.26331559083 -0.004218604176 -1413.41388119114 -0.150565600312 -1413.39748103381 0.016400157333 -1413.44945803164 -0.051976997834 -1413.45512546137 -0.005667429730 -1413.45572041036 -0.000594948986 -1413.45575893331 -0.000038522956 -1413.45576041992 -0.000001486609 -1413.45586824646 -0.000107826535 -1413.45586839349 -0.000000147028 -1413.45586837648 0.000000017007 -1413.45586867541 -0.000000298934 -1413.45586869235 -0.000000016934 -1413.45586869480 -0.000000002455 -1413.45586869484 -0.000000000038 -1413.45586869485 -0.000000000014 -1413.45586869 17 1.408515634502e+03 -5.238160773944e+03 1.463631551626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 939524096 MDV= 838648241 LenX= 838648241 LenY= 838619576 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189854. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.00D-14 1.59D-09 XBig12= 6.26D+02 2.03D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.00D-14 1.59D-09 XBig12= 9.75D+01 2.13D+00. 60 vectors produced by pass 2 Test12= 1.00D-14 1.59D-09 XBig12= 7.79D-01 2.06D-01. 60 vectors produced by pass 3 Test12= 1.00D-14 1.59D-09 XBig12= 1.33D-03 5.67D-03. 52 vectors produced by pass 4 Test12= 1.00D-14 1.59D-09 XBig12= 5.44D-07 1.21D-04. 18 vectors produced by pass 5 Test12= 1.00D-14 1.59D-09 XBig12= 8.22D-11 1.92D-06. 2 vectors produced by pass 6 Test12= 1.00D-14 1.59D-09 XBig12= 1.91D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 312 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.546 0.000 167.897 -0.002 0.010 50.549 438.635 0.000 361.469 -0.001 0.002 73.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT796.700S Fri Jun 9 19:26:36 2017 -100.72503 -100.72503 -14.04075 -14.04074 -10.03166 -10.03166 -10.01612 -9.96196 -9.93550 -9.92496 -9.92098 -9.92094 -9.92055 -9.92055 -9.20397 -9.20394 -7.02984 -7.02984 -7.01634 -7.01634 -7.01521 -7.01521 -0.95809 -0.87401 -0.81712 -0.79048 -0.78284 -0.73900 -0.70244 -0.68994 -0.63321 -0.60237 -0.55538 -0.55402 -0.51249 -0.49407 -0.47164 -0.44318 -0.43221 -0.41477 -0.41418 -0.39901 -0.39237 -0.38596 -0.35634 -0.35309 -0.32585 -0.31821 -0.31434 -0.29330 -0.28715 -0.28559 -0.27703 -0.27255 -0.24130 -0.23906 -0.23495 -0.11451 -0.09885 -0.05399 -0.04951 -0.03349 -0.01281 0.03981 0.09277 0.10207 0.11185 0.12218 0.12672 0.14050 0.14121 0.15152 0.16333 0.19471 0.20053 0.20436 0.22490 0.22708 0.24224 0.25600 0.26627 0.26715 0.28274 0.30170 0.31056 0.31440 0.31717 0.32896 0.33765 0.34736 0.35030 0.35538 0.36963 0.37760 0.37818 0.38938 0.39312 0.39391 0.40363 0.41283 0.42265 0.43972 0.45110 0.45784 0.46895 0.48210 0.52644 0.54790 0.56033 0.56830 0.57901 0.60100 0.61242 0.61805 0.65112 0.66297 0.66821 0.67588 0.68834 0.69166 0.69173 0.70596 0.73683 0.73780 0.76044 0.80829 0.84225 0.85598 0.90703 0.93158 0.94170 0.96056 0.98370 1.01502 1.04577 1.07914 1.12096 1.12368 1.16545 1.19206 1.23297 1.27035 1.35003 1.40583 1.47710 1.48509 5.84890 5.86038 5.87411 5.87518 5.88811 5.89254 8.76397 8.86781 22.25014 22.36279 22.44465 22.48194 22.54459 22.58274 22.63330 22.67087 22.67371 22.76263 31.47803 31.53364 217.65974 217.78410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl N N C C C C C C C C C C H H H H H H -0.005166 -0.005166 0.046881 0.046880 0.322568 -0.121787 -0.342054 -0.342055 -0.223110 -0.223109 -0.223879 -0.193479 -0.193479 -0.088679 0.278463 0.278462 0.233650 0.233650 0.234224 0.287185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl N N C C C C C C C C C C -0.005166 -0.005166 0.046881 0.046880 0.322568 -0.121787 -0.063592 -0.063593 0.010540 0.010541 0.010345 -0.193479 -0.193479 0.198506 0.00000 -5.27068061e-01 3.70173013e-06 6.21226762e-05 2.34546085e+02 1.85383856e-06 1.67896839e+02 -1.57063547e-03 1.02354583e-02 5.05492283e+01 -9.6145 -6.4633 -0.0022 -0.0017 -0.0008 7.1966 46.8422 76.6275 98.0782 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 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|A|A|A|A|A|A 46.8410 76.6272 98.0777 131.5041 171.8731 196.3315 222.0597 283.3135 299.0705 391.2774 399.4836 404.0620 454.2511 516.1557 578.5705 613.9155 630.7020 637.2391 700.0948 754.3787 765.6649 789.9156 814.9101 845.0359 865.5303 923.5457 960.5344 989.4938 1001.0989 1011.9623 1021.2647 1064.1431 1082.5817 1088.6230 1174.3018 1184.6114 1218.7392 1240.9307 1304.1922 1324.7126 1385.9897 1393.0810 1438.6274 1465.7749 1491.1651 1528.3350 1586.6791 1612.4796 3131.9431 3145.2542 3158.4813 3170.3622 3176.8610 3215.0802 4.1704 6.9382 7.7370 6.3233 18.3572 14.3053 5.0736 6.8086 11.2907 12.8166 10.8791 2.8531 3.5590 7.4145 12.4028 6.4562 4.2995 7.6215 1.8160 2.4344 13.1059 8.4846 2.8846 1.4944 1.2446 9.2494 1.4284 6.2558 1.3793 1.3360 2.5128 1.8261 3.8423 1.5054 1.0559 1.1260 8.7636 5.3724 2.2417 1.7024 4.0846 9.4355 2.4423 5.7445 2.9123 10.9382 6.2893 6.1517 1.0857 1.0894 1.0940 1.0952 1.0997 1.0962 0.0054 0.0240 0.0438 0.0644 0.3195 0.3249 0.1474 0.3220 0.5950 1.1561 1.0229 0.2745 0.4327 1.1638 2.4461 1.4336 1.0077 1.8234 0.5244 0.8162 4.5268 3.1192 1.1286 0.6287 0.5493 4.6482 0.7765 3.6088 0.8145 0.8061 1.5441 1.2184 2.6531 1.0511 0.8579 0.9310 7.6693 4.8743 2.2465 1.7602 4.6230 10.7887 2.9782 7.2717 3.8154 15.0534 9.3289 9.4239 6.2744 6.3498 6.4302 6.4858 6.5391 6.6761 0.0000 1.5729 0.5028 4.1964 0.8047 0.0000 0.9575 1.4183 2.8515 8.3776 11.6246 0.0000 1.4506 0.0500 0.0005 0.0440 11.4987 41.5603 56.3897 36.9596 129.1386 42.3962 19.9213 22.6846 0.0001 5.8300 5.0817 2.9112 0.0000 0.7393 3.6626 13.7379 62.9694 37.4761 0.1130 22.7586 165.4812 3.7045 23.2159 13.1510 242.9089 17.8517 12.0022 374.6142 42.0548 656.2865 0.0262 9.0823 0.0790 13.0962 19.4402 8.0704 19.7576 6.0450 17 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.24 0.00 0.00 0.25 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 0.45 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 -0.29 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.29 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 0.52 0.00 0.00 0.25 0.21 -0.02 0.00 -0.21 -0.02 0.00 0.05 0.15 0.00 -0.05 0.15 0.00 0.00 0.10 0.00 0.00 0.17 0.00 -0.15 0.01 0.00 0.15 0.01 0.00 -0.15 -0.18 0.00 0.15 -0.18 0.00 0.00 -0.26 0.00 0.06 0.06 0.00 -0.06 0.06 0.00 0.00 0.02 0.00 -0.27 0.09 0.00 0.27 0.09 0.00 -0.27 -0.25 0.00 0.27 -0.25 0.00 0.00 -0.40 0.00 0.00 -0.02 0.00 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.51 0.00 0.00 0.08 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0.54 0.00 0.00 -0.39 0.16 0.07 0.00 -0.16 0.07 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 -0.28 0.00 0.00 -0.10 0.00 0.14 -0.22 0.00 -0.14 -0.22 0.00 0.15 -0.02 0.00 -0.15 -0.02 0.00 0.00 0.08 0.00 -0.07 0.10 0.00 0.07 0.10 0.00 0.00 0.14 0.00 0.27 -0.30 0.00 -0.27 -0.30 0.00 0.29 0.06 0.00 -0.29 0.06 0.00 0.00 0.22 0.00 0.00 0.21 0.00 0.10 0.26 0.00 0.10 -0.26 0.00 0.14 -0.02 0.00 0.14 0.02 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 -0.22 -0.04 0.00 -0.22 0.04 0.00 -0.25 -0.04 0.00 -0.25 0.04 0.00 -0.31 0.00 0.00 0.16 0.03 0.00 0.16 -0.03 0.00 0.18 0.00 0.00 -0.30 0.01 0.00 -0.30 -0.01 0.00 -0.20 -0.01 0.00 -0.20 0.01 0.00 -0.31 0.00 0.00 0.19 0.00 0.00 0.16 0.23 0.00 0.16 -0.23 0.00 -0.24 0.10 0.00 -0.24 -0.10 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.10 0.05 0.00 0.10 -0.05 0.00 0.13 0.04 0.00 0.13 -0.04 0.00 0.20 0.00 0.00 -0.25 0.14 0.00 -0.25 -0.14 0.00 -0.39 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 0.08 0.01 0.00 0.08 -0.01 0.00 0.20 0.00 0.00 -0.40 0.00 0.00 0.06 0.23 0.00 -0.06 0.23 0.00 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