Gaussian 09 GINC-KIMIK2077 CBGUSER 000236280 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.57339999999994 0 1 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22ClN2N2C3C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19831.inp" -scrdir="/scratch/" chk=000236280.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 R23 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 12 4 6 5 7 5 8 9 7 10 11 12 14 13 15 16 17 18 19 20 21 13 22 1.7247 1.3946 1.3279 1.3936 1.3276 1.4267 1.428 1.4307 1.4711 1.4907 1.4909 1.373 1.0922 1.3729 1.0924 1.0996 1.1044 1.0996 1.0996 1.0995 1.1041 1.4244 1.0913 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 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 A33 A34 A35 A36 A37 A38 4 5 2 2 5 3 3 4 2 2 7 3 3 6 4 4 12 5 5 13 6 6 6 16 16 17 7 7 7 19 19 20 1 1 8 9 9 12 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 7 5 8 8 4 9 9 7 10 10 6 11 11 12 14 14 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 13 13 12 22 22 118.2229 118.2479 120.5614 119.6079 119.8306 120.6222 119.5133 119.8645 121.1845 118.2653 120.5502 121.161 118.3192 120.5198 118.096 119.1672 122.7368 119.6693 118.3897 121.9409 111.4153 111.7279 111.423 107.0245 107.9825 107.0275 111.409 111.4185 111.7191 107.995 107.0287 107.0319 119.4544 117.5958 122.9498 119.5897 121.2517 119.1586 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 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 D45 D46 D47 D48 6 6 4 4 7 7 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 10 10 2 2 2 7 7 7 3 3 3 6 6 6 4 4 14 14 5 5 15 15 1 1 8 8 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 4 4 6 6 5 5 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 8 7 10 4 9 6 11 3 9 3 9 12 14 12 14 13 15 13 15 3 11 3 11 16 17 18 16 17 18 19 20 21 19 20 21 1 13 1 13 12 22 12 22 9 22 9 22 0.0022 -179.9991 0.0 179.9941 0.0002 -179.9992 0.002 -179.992 -0.0024 179.9971 179.9989 -0.0016 -179.9984 0.0022 0.0003 -179.9991 -179.9986 0.0009 0.0019 -179.9985 -0.0022 179.9917 -179.9961 -0.0023 -119.5881 0.0714 119.74 60.406 -179.9344 -60.2659 119.5681 -119.7516 -0.0865 -60.4259 60.2544 179.9195 179.9997 0.0008 -0.0009 -179.9998 -0.0008 179.9993 179.9996 -0.0002 -179.9995 0.0004 -0.0005 179.9993 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 119 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4625 LenP2D= 15989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.10D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00886 0.00889 0.01265 0.01316 0.01551 0.01723 0.01730 0.01863 0.01954 0.01959 0.02086 0.02107 0.02168 0.02245 0.02287 0.07289 0.07333 0.07436 0.07436 0.14214 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16077 0.16120 0.17453 0.22640 0.24294 0.24755 0.25000 0.25000 0.25000 0.25044 0.25783 0.29388 0.33212 0.33249 0.33367 0.33648 0.33726 0.33729 0.33733 0.33831 0.34493 0.34592 0.34618 0.34680 0.37842 0.39169 0.41173 0.42748 0.44975 0.46595 0.48532 0.50772 0.58051 0.59205 RFO step: Lambda=-2.90513356D-06. 1 2 0.00094144 0.00000049 0.00000034 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A33 A34 A35 A36 A37 A38 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 D45 D46 D47 D48 3.44310 2.62988 2.54940 2.62737 2.54969 2.73122 2.69806 2.69873 2.76112 2.85519 2.85508 2.63266 2.06540 2.64148 2.06720 2.09128 2.07935 2.09126 2.09140 2.09137 2.07945 2.69624 2.06685 2.05006 2.05143 2.10984 2.07965 2.09369 2.11081 2.08801 2.08437 2.12325 2.05098 2.10896 2.12097 2.05168 2.11053 2.06832 2.07516 2.13971 2.09959 2.06553 2.11807 1.94427 1.90690 1.94435 1.90204 1.86307 1.90211 1.94553 1.94562 1.90604 1.86282 1.90130 1.90138 2.08525 2.05809 2.13984 2.08056 2.11291 2.08971 0.00001 -3.14159 -0.00001 3.14153 -0.00001 -3.14159 0.00001 -3.14153 0.00000 3.14158 -3.14159 0.00000 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 0.00000 3.14153 -3.14154 -0.00001 -2.10194 0.00044 2.10296 1.03960 -3.14120 -1.03868 2.10109 -2.10245 -0.00060 -1.04045 1.03920 3.14105 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -0.00008 -0.00047 -0.00009 -0.00038 -0.00016 0.00007 0.00028 0.00006 -0.00014 -0.00022 -0.00020 -0.00047 -0.00008 -0.00020 0.00003 -0.00008 0.00007 -0.00007 -0.00008 -0.00007 0.00007 0.00009 -0.00012 -0.00006 -0.00008 0.00003 0.00004 -0.00007 0.00006 -0.00018 0.00012 0.00003 -0.00019 0.00016 0.00002 -0.00016 0.00014 -0.00022 0.00017 0.00006 -0.00010 0.00002 0.00008 0.00000 0.00020 -0.00001 -0.00014 0.00008 -0.00014 -0.00001 -0.00001 0.00020 0.00008 -0.00014 -0.00014 -0.00025 -0.00012 0.00037 -0.00010 0.00000 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00005 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 0.00001 0.00023 -0.00001 0.00022 0.00014 0.00009 -0.00002 -0.00047 0.00008 0.00009 -0.00017 -0.00006 0.00004 -0.00001 -0.00003 -0.00006 -0.00003 -0.00003 -0.00003 -0.00007 -0.00031 -0.00007 0.00006 0.00007 -0.00007 0.00013 -0.00006 -0.00007 0.00009 -0.00001 0.00001 -0.00012 0.00012 0.00001 -0.00014 0.00013 -0.00020 0.00015 0.00005 0.00010 0.00006 -0.00017 -0.00004 -0.00009 -0.00005 0.00011 -0.00002 0.00010 -0.00004 -0.00004 -0.00009 -0.00003 0.00010 0.00010 -0.00031 -0.00014 0.00045 -0.00028 0.00001 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00002 -0.00006 -0.00001 0.00003 0.00006 -0.00002 0.00002 0.00006 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00104 -0.00015 -0.00082 -0.00028 0.00021 0.00075 0.00019 -0.00029 -0.00064 -0.00056 -0.00083 -0.00022 -0.00033 0.00010 -0.00019 0.00022 -0.00019 -0.00019 -0.00018 0.00021 0.00035 -0.00033 -0.00022 -0.00029 0.00007 0.00008 -0.00015 0.00023 -0.00081 0.00058 0.00014 -0.00072 0.00058 0.00006 -0.00059 0.00053 -0.00089 0.00078 0.00010 -0.00042 -0.00006 0.00048 0.00014 0.00102 0.00011 -0.00111 0.00089 -0.00113 0.00013 0.00010 0.00100 0.00090 -0.00109 -0.00112 -0.00086 -0.00040 0.00126 -0.00038 -0.00007 0.00045 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00052 -0.00010 -0.00077 0.00053 -0.00009 -0.00076 -0.00050 0.00080 0.00013 -0.00051 0.00079 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00054 -0.00102 0.00009 -0.00082 -0.00006 0.00035 0.00084 0.00017 -0.00075 -0.00056 -0.00048 -0.00100 -0.00028 -0.00028 0.00008 -0.00023 0.00016 -0.00022 -0.00023 -0.00022 0.00015 0.00005 -0.00040 -0.00015 -0.00022 -0.00001 0.00021 -0.00020 0.00016 -0.00072 0.00056 0.00015 -0.00085 0.00070 0.00007 -0.00073 0.00065 -0.00109 0.00093 0.00016 -0.00032 0.00000 0.00032 0.00009 0.00093 0.00007 -0.00101 0.00087 -0.00103 0.00009 0.00006 0.00091 0.00087 -0.00099 -0.00102 -0.00117 -0.00054 0.00171 -0.00066 -0.00005 0.00072 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00046 -0.00012 -0.00075 0.00047 -0.00011 -0.00074 -0.00043 0.00078 0.00015 -0.00044 0.00076 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44364 2.62886 2.54948 2.62655 2.54963 2.73156 2.69890 2.69890 2.76037 2.85464 2.85461 2.63166 2.06512 2.64119 2.06729 2.09105 2.07950 2.09104 2.09117 2.09115 2.07960 2.69629 2.06645 2.04991 2.05121 2.10984 2.07986 2.09349 2.11097 2.08728 2.08493 2.12340 2.05013 2.10966 2.12104 2.05096 2.11118 2.06723 2.07609 2.13987 2.09927 2.06553 2.11839 1.94437 1.90783 1.94442 1.90103 1.86394 1.90108 1.94562 1.94568 1.90695 1.86369 1.90030 1.90036 2.08408 2.05755 2.14155 2.07990 2.11286 2.09043 0.00000 -3.14159 0.00000 3.14155 0.00000 3.14159 0.00001 -3.14154 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14154 -3.14155 -0.00001 -2.10148 0.00032 2.10221 1.04007 -3.14131 -1.03942 2.10065 -2.10167 -0.00045 -1.04089 1.03996 3.14118 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000470 0.000121 0.003640 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.822870e-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 R22 R23 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 13 12 4 6 5 7 5 8 9 7 10 11 12 14 13 15 16 17 18 19 20 21 13 22 1.822 1.3917 1.3491 1.3903 1.3492 1.4453 1.4278 1.4281 1.4611 1.5109 1.5108 1.3931 1.093 1.3978 1.0939 1.1067 1.1003 1.1066 1.1067 1.1067 1.1004 1.4268 1.0937 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A33 A34 A35 A36 A37 A38 4 5 2 2 5 3 3 4 2 2 7 3 3 6 4 4 12 5 5 13 6 6 6 16 16 17 7 7 7 19 19 20 1 1 8 9 9 12 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 7 5 8 8 4 9 9 7 10 10 6 11 11 12 14 14 13 15 15 16 17 18 17 18 18 19 20 21 20 21 21 8 13 13 12 22 22 117.4599 117.5384 120.8852 119.155 119.9598 120.9407 119.6339 119.4254 121.6531 117.5122 120.8347 121.5227 117.5529 120.9244 118.5059 118.8976 122.5965 120.2976 118.346 121.3565 111.3986 109.2572 111.4031 108.9789 106.746 108.9829 111.4706 111.4757 109.2082 106.7315 108.9362 108.941 119.4761 117.9198 122.604 119.2074 121.061 119.7317 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-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 D44 D45 D46 D47 6 6 4 4 7 7 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 10 10 2 2 2 7 7 7 3 3 3 6 6 6 4 4 14 14 5 5 15 15 1 1 8 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 4 4 6 6 5 5 7 7 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 8 7 10 4 9 6 11 3 9 3 9 12 14 12 14 13 15 13 15 3 11 3 11 16 17 18 16 17 18 19 20 21 19 20 21 1 13 1 13 12 22 12 22 9 22 9 0.0005 -179.9998 -0.0003 179.9967 -0.0004 180.0 0.0006 -179.9962 -0.0001 179.9994 -179.9998 -0.0002 -179.9997 0.0003 0.0 -180.0 179.9999 -0.0002 0.0003 -179.9998 -0.0002 179.9965 -179.9971 -0.0004 -120.4325 0.0253 120.4908 59.5645 -179.9777 -59.5122 120.3835 -120.4615 -0.0344 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1.12335 0.47409 0.09706 -0.00105 0.11956 3.23794 -1.07922 -1.10843 -0.68919 -0.83412 2.56545 0.59399 0.00000 -0.03779 0.09138 -0.26033 -0.07663 -0.01540 -0.12046 -0.10783 -0.00719 0.01089 -0.03939 0.00270 0.01952 0.06008 -0.06522 0.00419 -0.05334 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97435 1.00995 1.08785 0.92456 1.78579 1.80101 1.80218 0.22807 0.22700 0.22762 0.71467 0.90651 0.91348 0.57554 0.89344 0.96184 1.15977 0.83023 0.88913 0.76383 0.93856 1.16526 0.81943 -0.13049 0.29509 0.27708 1.15977 0.83023 0.88940 0.76342 0.93513 1.17154 0.81593 -0.12131 0.27909 0.27618 1.17434 0.81393 0.76738 0.35527 0.90265 0.90274 0.79018 -0.06852 0.05820 0.21980 1.17433 0.81395 0.76631 0.35958 0.88610 0.91747 0.79507 -0.02486 0.06494 0.21905 1.17443 0.81401 0.77181 0.37755 0.90002 0.91036 0.74608 -0.07510 0.08164 0.20658 1.17442 0.81402 0.77095 0.37690 0.91152 0.89693 0.75103 -0.10347 0.10684 0.20789 1.17433 0.81398 0.75114 0.54688 0.90518 0.95602 0.77608 0.02057 0.17069 0.20965 1.17438 0.81400 0.75752 0.54240 0.91956 0.95359 0.74919 -0.00348 0.18270 0.22222 1.17415 0.81428 0.72550 0.71872 0.90726 0.92262 0.92430 0.17499 0.22057 0.20112 1.17415 0.81428 0.72548 0.71826 0.89067 0.93910 0.92420 0.15814 0.23793 0.20151 1.17438 0.81396 0.75626 0.60996 0.82537 0.94032 0.83064 -0.05791 -0.01076 0.25669 1.17436 0.81406 0.75483 0.51256 0.95583 0.90209 0.76993 0.11649 -0.03357 0.22860 0.50807 0.20703 0.51166 0.22089 0.50875 0.26178 0.50528 0.23461 0.50877 0.26183 0.50894 0.26198 0.50896 0.26205 0.50545 0.23539 0.51270 0.22668 2.4197 0.5576 0.0009 2.4831 -73.6938 -83.0826 -83.9588 -5.2406 0.0030 -0.0006 6.5513 -2.8376 -3.7137 -5.2406 0.0030 -0.0006 122.1939 22.1672 -0.0272 11.0219 14.7977 -0.0037 29.1852 4.5505 -0.0162 -0.0006 -3430.3928 -779.6570 -101.1170 -109.6190 -0.1263 -80.0145 -0.0184 -0.0990 -0.0200 -673.8491 -595.9592 -160.1118 -0.0044 -0.0480 -19.8564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.57339999999994 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22ClN2N2C3C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.214689 0.000000 6.026325 2.874519 0.000000 4.110673 1.391674 2.467444 0.000000 4.636147 2.467915 1.390346 1.445297 0.000000 6.418828 1.349082 2.452910 2.342712 2.756013 0.000000 6.771398 2.454333 1.349238 2.757597 2.342676 1.461123 0.000000 2.785425 2.431301 3.762622 1.427751 2.487645 3.648752 4.184842 0.000000 4.096651 3.759229 2.436412 2.481221 1.428107 4.183322 3.652713 2.859927 0.000000 7.658666 2.446635 3.826164 3.722857 4.266782 1.510904 2.584724 4.877505 5.694223 0.000000 8.260048 3.827728 2.447237 4.268317 3.722613 2.585819 1.510844 5.695673 4.883308 3.011990 0.000000 1.822009 3.691612 4.204859 2.424435 2.814537 4.767139 4.979536 1.393145 2.436391 6.116517 6.455226 0.000000 2.791042 4.235473 3.713589 2.843824 2.451023 5.007798 4.793695 2.473595 1.397810 6.484036 6.140633 1.426789 0.000000 2.954384 2.646563 4.640354 2.177439 3.471299 3.988396 4.827026 1.092965 3.952789 4.963761 6.314466 2.185405 3.474576 0.000000 4.968624 4.635394 2.646393 3.463827 2.172469 4.822781 3.988134 3.953666 1.093917 6.310600 4.965651 3.441423 2.177586 5.046424 0.000000 8.326382 3.191083 4.177546 4.379387 4.777811 2.174311 2.901844 5.565325 6.183496 1.106657 2.974092 6.760294 7.048191 5.685425 6.714323 0.000000 7.503153 2.501977 4.594544 3.891820 4.754784 2.142477 3.483996 4.795125 6.147362 1.100343 4.095835 6.136893 6.734698 4.636280 6.896133 1.796521 0.000000 8.326897 3.191460 4.177394 4.379715 4.777917 2.174358 2.901558 5.565792 6.183619 1.106645 2.973446 6.760710 7.048460 5.686004 6.714328 1.776256 1.796555 0.000000 8.797422 4.180626 3.192137 4.780708 4.380014 2.904771 2.175206 6.185374 5.571246 2.976113 1.106720 7.021177 6.785883 6.718927 5.687407 2.532038 4.039650 3.092462 0.000000 8.797741 4.180397 3.192633 4.780829 4.380437 2.904364 2.175259 6.185514 5.571853 2.975204 1.106705 7.021518 6.786423 6.718911 5.688168 3.092139 4.038602 2.530513 1.776187 0.000000 8.526093 4.595365 2.501926 4.755118 3.890495 3.484240 2.141840 6.149545 4.801760 4.095632 1.100398 6.704124 6.156030 6.900189 4.638987 4.037701 5.167419 4.036832 1.796140 1.796181 0.000000 2.898528 5.328704 4.607292 3.937161 3.450365 6.082374 5.776127 3.450565 2.174332 7.567208 7.054395 2.186281 1.093732 4.364153 2.531354 8.113116 7.828362 8.113375 7.715995 7.716622 6.956607 0.000000 1.8811949 0.3654268 0.3071706 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4616 LenP2D= 15913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.58D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -955.067818913128 -955.133492144037 -0.065673230909 -955.258780600474 -0.125288456437 -955.255083867736 0.003696732738 -955.274863055790 -0.019779188054 -955.276837531080 -0.001974475290 -955.276872956984 -0.000035425904 -955.276892187910 -0.000019230926 -955.276893553564 -0.000001365653 -955.276923511290 -0.000029957726 -955.276923578485 -0.000000067195 -955.276923540664 0.000000037821 -955.276923749059 -0.000000208395 -955.276923753381 -0.000000004322 -955.276923754244 -0.000000000862 -955.276923754269 -0.000000000025 -955.276923754277 -0.000000000008 -955.276923754270 0.000000000006 -955.276923754 18 9.520561118694e+02 -3.859073049530e+03 1.144400683322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.51979308e-01 2.19377174e-01 3.39789342e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.042628555 -0.016529311 -0.000002903 -0.017065896 -0.008659117 -0.000003747 -0.014878510 0.012161399 -0.000004491 0.000452047 -0.009381693 -0.000000730 0.004136072 0.010648285 0.000000575 0.005352357 0.013172946 -0.000000516 0.003202836 -0.014096878 -0.000005064 0.018267882 -0.007563753 0.000001802 0.018936765 0.006202940 0.000002444 0.005728148 -0.012433165 -0.000011215 0.008324605 0.010413778 -0.000010500 0.016473378 0.017790350 0.000000895 -0.013446020 -0.002509965 -0.000001274 0.000274869 -0.000432530 -0.000000620 0.000665690 0.000858807 0.000000589 0.004265088 0.002337184 0.002288577 -0.003776449 0.003066498 0.000005057 0.004265935 0.002340983 -0.002277161 0.003718873 -0.003208727 0.002337045 0.003718288 -0.003213880 -0.002323704 -0.004387789 -0.001912831 0.000005215 -0.001599614 0.000948682 -0.000000276 0.042628555 0.009171976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.283721908075 -955.283755476581 -0.000033568506 -955.283740250360 0.000015226220 -955.283764266530 -0.000024016169 -955.283764884968 -0.000000618438 -955.283764905256 -0.000000020287 -955.283764917336 -0.000000012080 -955.283764917562 -0.000000000226 -955.283764917713 -0.000000000151 -955.283764917706 0.000000000006 -955.283764918 10 9.515723202990e+02 -3.840552616613e+03 1.135414555791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709643 -14.018702 -14.018562 -9.980166 -9.965601 -9.964671 -9.960659 -9.957788 -9.934050 -9.927892 -9.927717 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0.00009 0.08991 -0.43231 0.56431 0.00051 0.45585 0.00003 -0.00277 -1.19692 0.45528 -0.37598 -0.00015 -0.55135 -0.00039 0.40295 2.01243 1.09497 -0.00199 -0.62019 0.75214 0.88634 -0.16113 -0.00380 -1.36732 -0.30013 0.02726 -0.00013 -0.00070 0.31416 0.70688 -0.45852 -0.01936 -1.02355 0.00001 1.25264 0.84712 -0.00434 1.74849 2.46987 -0.82105 0.07793 -0.00013 0.20735 -0.21717 -0.00025 0.15661 -1.38792 0.84107 -0.08811 -0.05728 0.07106 0.30186 1.60431 -0.81034 -0.61371 0.00026 1.13575 0.08721 0.61001 0.84892 0.80543 0.00135 0.20347 -0.06572 3.25538 -1.03538 -1.13963 -0.65898 -0.91367 2.56186 0.57112 0.00000 0.09988 -0.02051 -0.25948 -0.07856 -0.01124 -0.12285 -0.10318 -0.00611 0.01051 -0.03667 0.00189 0.00671 0.06581 -0.06408 -0.00319 -0.05307 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22402 0.97464 1.01029 1.08914 0.92794 1.78463 1.80049 1.80236 0.22867 0.22741 0.22789 0.69320 0.89547 0.91243 0.61448 0.91215 0.97842 1.15981 0.83020 0.89118 0.77756 0.93208 1.15833 0.81626 -0.11576 0.29304 0.27961 1.15981 0.83020 0.89126 0.77648 0.93046 1.16267 0.81353 -0.10863 0.27942 0.27890 1.17436 0.81394 0.76772 0.36206 0.90138 0.89803 0.78860 -0.06992 0.06286 0.22097 1.17435 0.81396 0.76718 0.36061 0.88770 0.91264 0.79126 -0.03206 0.06616 0.21868 1.17446 0.81402 0.77085 0.38877 0.89057 0.90706 0.74323 -0.06961 0.07378 0.21007 1.17445 0.81403 0.77024 0.38818 0.90312 0.89301 0.74683 -0.09708 0.09588 0.21097 1.17435 0.81399 0.75279 0.55674 0.89829 0.95681 0.77036 0.01212 0.16903 0.21377 1.17440 0.81402 0.75713 0.55424 0.91075 0.95162 0.74812 -0.00204 0.17952 0.22684 1.17418 0.81429 0.72527 0.72464 0.90099 0.91865 0.92030 0.17527 0.21518 0.20242 1.17418 0.81429 0.72521 0.72425 0.88184 0.93772 0.92026 0.15869 0.23250 0.20307 1.17452 0.81397 0.75211 0.65098 0.78586 0.92370 0.81998 -0.04401 -0.03786 0.25554 1.17439 0.81409 0.75542 0.52780 0.94816 0.89999 0.76402 0.11616 -0.02828 0.23229 0.50707 0.20727 0.51061 0.22333 0.50610 0.26580 0.50649 0.23481 0.50610 0.26582 0.50617 0.26578 0.50618 0.26580 0.50655 0.23558 0.51074 0.22772 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl N N C C C C C C C C C C H H H H H H H H H -0.047465 -0.022312 -0.014098 0.079984 0.039523 0.096802 0.100374 -0.318259 -0.314593 -0.771183 -0.772008 -0.094783 -0.204056 0.285664 0.266055 0.228102 0.258700 0.228080 0.228047 0.228013 0.257871 0.261541 0.00000 1.08539479e+00 2.67839155e-01 2.55975752e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7588 0.6808 0.0007 2.8416 -75.2405 -83.1148 -84.4362 -5.8099 0.0023 -0.0005 5.6900 -2.1843 -3.5057 -5.8099 0.0023 -0.0005 134.9405 23.8939 -0.0268 11.5667 17.1627 -0.0011 30.7526 5.0281 -0.0126 -0.0004 -3550.5788 -793.1414 -102.1345 -130.3702 -0.1705 -91.0863 -0.0197 -0.1682 -0.0213 -696.6511 -615.7482 -163.0780 -0.0078 -0.0603 -23.6836 0 -955.2837649 7.595E-9 1.988E-4 4.2303831,-1.6239789,-2.6064042,-4.3194972,0.0016797,-0.0003833 C01 [X(C10H9Cl1N2)] 1.0853948 0.2678392 0.000256 @ 0.000087002 -0.000011479 -0.000000008 -0.000256100 0.000209342 -0.000001018 -0.000205819 -0.000064044 -0.000001364 0.000649709 -0.000151040 -0.000000292 0.000305336 -0.000036749 -0.000000404 0.000177438 0.000208563 0.000000487 0.000040388 -0.000181767 0.000000234 -0.000751720 -0.000264100 -0.000000080 -0.000191336 0.000083358 0.000000245 -0.000199951 0.000350269 0.000005692 -0.000248649 -0.000280643 0.000006423 0.000731095 -0.000147119 0.000000061 -0.000173224 0.000196714 -0.000000096 -0.000041716 0.000079347 0.000000020 0.000031883 0.000021615 0.000000012 -0.000106132 -0.000107747 0.000002738 0.000140928 -0.000116841 -0.000000567 -0.000107246 -0.000109091 -0.000006954 -0.000079964 0.000137056 0.000002904 -0.000080800 0.000139031 -0.000007680 0.000156484 0.000083530 -0.000000446 0.000122395 -0.000038205 0.000000092 183.57339999999994 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22ClN2N2C3C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000236280 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.57339999999994 0 1 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22ClN2N2C3C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31687.inp" -scrdir="/scratch/" chk=000236280-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236280 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000751 0.000207 0.007074 0.002093 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.562165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.2820027848 156 360 156 50 50 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 22 22 22 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 0 0 183.57339999999994 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22ClN2N2C3C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.214688 0.000000 6.026324 2.874518 0.000000 4.110672 1.391674 2.467444 0.000000 4.636147 2.467915 1.390346 1.445298 0.000000 6.418828 1.349083 2.452909 2.342712 2.756013 0.000000 6.771398 2.454333 1.349238 2.757597 2.342676 1.461123 0.000000 2.785425 2.431301 3.762621 1.427751 2.487644 3.648752 4.184842 0.000000 4.096651 3.759230 2.436412 2.481221 1.428107 4.183323 3.652713 2.859928 0.000000 7.658666 2.446635 3.826164 3.722858 4.266782 1.510904 2.584724 4.877505 5.694223 0.000000 8.260048 3.827728 2.447237 4.268317 3.722613 2.585819 1.510844 5.695673 4.883309 3.011991 0.000000 1.822009 3.691611 4.204858 2.424435 2.814537 4.767139 4.979536 1.393145 2.436391 6.116517 6.455226 0.000000 2.791042 4.235473 3.713589 2.843824 2.451023 5.007798 4.793695 2.473595 1.397810 6.484037 6.140633 1.426789 0.000000 2.954384 2.646563 4.640354 2.177439 3.471299 3.988396 4.827026 1.092965 3.952790 4.963761 6.314466 2.185405 3.474575 0.000000 4.968623 4.635394 2.646394 3.463828 2.172469 4.822781 3.988134 3.953666 1.093917 6.310601 4.965652 3.441423 2.177586 5.046423 0.000000 8.326382 3.191083 4.177546 4.379387 4.777811 2.174311 2.901844 5.565325 6.183497 1.106658 2.974091 6.760294 7.048191 5.685426 6.714324 0.000000 7.503152 2.501977 4.594544 3.891820 4.754785 2.142478 3.483997 4.795124 6.147362 1.100343 4.095835 6.136893 6.734698 4.636279 6.896133 1.796522 0.000000 8.326897 3.191460 4.177393 4.379715 4.777917 2.174358 2.901557 5.565792 6.183619 1.106645 2.973446 6.760709 7.048460 5.686004 6.714328 1.776255 1.796556 0.000000 8.797421 4.180626 3.192137 4.780708 4.380014 2.904770 2.175206 6.185373 5.571246 2.976113 1.106720 7.021176 6.785883 6.718927 5.687408 2.532038 4.039651 3.092461 0.000000 8.797741 4.180397 3.192634 4.780829 4.380437 2.904364 2.175259 6.185514 5.571854 2.975204 1.106706 7.021518 6.786423 6.718910 5.688169 3.092138 4.038602 2.530513 1.776187 0.000000 8.526092 4.595365 2.501927 4.755118 3.890495 3.484240 2.141840 6.149545 4.801760 4.095632 1.100399 6.704124 6.156030 6.900189 4.638988 4.037701 5.167420 4.036831 1.796140 1.796182 0.000000 2.898527 5.328703 4.607292 3.937161 3.450364 6.082373 5.776126 3.450564 2.174331 7.567208 7.054395 2.186281 1.093731 4.364152 2.531353 8.113116 7.828362 8.113375 7.715995 7.716622 6.956607 0.000000 C10H9ClN2 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 0 0 183.57339999999994 AuxInfo=1/0/N:11,10,13,9,8,7,6,12,5,4,1,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:22ClN2N2C3C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s4;s5;s6;s7;s1s8;s9s12;s8;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8811951 0.3654268 0.3071706 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= 5050 NPrTT= 25499 LenC2= 4616 LenP2D= 15913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.58D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 151 151 151 151 151 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -955.087612670295 -955.144800674221 -0.057188003927 -955.262510716602 -0.117710042380 -955.258299508884 0.004211207717 -955.281246237983 -0.022946729099 -955.283739920830 -0.002493682847 -955.283806059173 -0.000066138344 -955.283836927530 -0.000030868357 -955.283839272451 -0.000002344921 -955.283771892869 0.000067379582 -955.283771797672 0.000000095198 -955.283771918074 -0.000000120403 -955.283772108027 -0.000000189953 -955.283772113718 -0.000000005691 -955.283772114429 -0.000000000711 -955.283772114493 -0.000000000064 -955.283772114501 -0.000000000008 -955.283772114485 0.000000000016 -955.283772114 18 9.515723333878e+02 -3.840552788706e+03 1.135414680419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929916. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 6.10D+02 1.58D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 1.24D+02 1.96D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 7.51D-01 1.82D-01. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 7.76D-04 5.13D-03. 51 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 1.97D-07 4.20D-05. 11 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 2.55D-11 6.35D-07. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 3.85D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 4.02D-15 Solved reduced A of dimension 328 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.122 -5.740 124.214 0.022 0.001 58.632 450.045 -14.300 266.324 0.043 0.004 91.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.800S 2017-12-16T09:36:57.000+01:00 -100.70963 -14.01870 -14.01856 -9.98017 -9.96560 -9.96467 -9.96066 -9.95779 -9.93405 -9.92789 -9.92772 -9.90448 -9.90444 -9.18864 -7.01443 -7.00073 -7.00023 -0.90965 -0.84372 -0.81680 -0.76969 -0.72285 -0.70117 -0.66400 -0.65127 -0.58126 -0.57223 -0.56305 -0.50251 -0.47652 -0.45394 -0.42883 -0.41812 -0.40634 -0.38952 -0.37983 -0.37746 -0.37384 -0.36064 -0.35887 -0.34365 -0.33615 -0.33552 -0.30667 -0.28180 -0.27513 -0.24976 -0.23785 -0.22498 -0.20387 -0.10620 -0.06641 -0.04143 -0.02084 0.01724 0.07346 0.10381 0.10747 0.10900 0.11367 0.12785 0.13757 0.13766 0.14793 0.15676 0.16057 0.17927 0.18961 0.20582 0.21378 0.21555 0.23296 0.23751 0.24390 0.25837 0.27554 0.27731 0.28984 0.30099 0.30194 0.31664 0.32136 0.33200 0.33794 0.35265 0.36101 0.36227 0.36847 0.37860 0.39063 0.39087 0.40054 0.41548 0.43383 0.43459 0.43999 0.44128 0.45963 0.49853 0.50458 0.52860 0.53709 0.55071 0.57099 0.57574 0.60755 0.62485 0.63481 0.66907 0.68320 0.70990 0.71589 0.71846 0.72150 0.77855 0.83476 0.84358 0.84977 0.87544 0.94432 0.95089 0.96023 0.96546 0.98977 1.00115 1.02554 1.03575 1.09656 1.12684 1.13581 1.13659 1.16342 1.18306 1.21470 1.29378 1.33726 1.41734 1.42783 1.50395 5.86852 5.90221 5.90372 8.80295 22.26130 22.38983 22.51125 22.55974 22.60261 22.60579 22.63342 22.65779 22.67033 22.75320 31.52319 31.55783 217.70517 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 21 22 Cl N N C C C C C C C C C C H H H H H H H H H -0.047443 -0.022254 -0.014046 0.080019 0.039431 0.096736 0.100409 -0.318272 -0.314581 -0.771227 -0.772035 -0.094769 -0.204058 0.285663 0.266056 0.228108 0.258708 0.228086 0.228047 0.228013 0.257871 0.261538 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 N N C C C C C C C C C C -0.047443 -0.022254 -0.014046 0.080019 0.039431 0.096736 0.100409 -0.032610 -0.048525 -0.056325 -0.058103 -0.094769 0.057481 0.00000 1.09833669e+00 2.08134484e-01 2.55980971e-04 2.31122079e+02 -5.74030181e+00 1.24213656e+02 2.15813828e-02 1.41477498e-03 5.86316551e+01 -10.2839 -9.4875 -0.0026 -0.0025 -0.0022 6.4264 66.6558 93.4759 106.3455 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 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|A|A|A|A|A|A 66.6530 93.4753 106.3360 166.0677 173.1927 197.9685 282.2595 287.7026 298.0152 343.7578 346.3261 430.8202 463.1008 492.7329 495.0654 543.5978 571.5076 616.3888 672.9513 701.0045 705.1652 782.6865 816.5112 836.4039 891.2212 892.3356 968.9775 994.2454 1010.9730 1019.7822 1051.3060 1054.0578 1120.7849 1159.7948 1214.4349 1224.4135 1268.8819 1332.0003 1349.9229 1381.3081 1394.3280 1410.0174 1419.4586 1442.6675 1454.3616 1456.6652 1470.1924 1475.8128 1540.2873 1541.5533 1604.2406 2978.2240 2979.0808 3052.4105 3053.4576 3118.9622 3119.9852 3158.5006 3177.6716 3180.2154 4.6642 1.7568 1.4962 1.3445 6.7978 2.4706 2.8064 4.2285 4.5281 6.3830 4.4646 4.3051 4.9264 4.0681 4.1452 5.0704 4.3147 8.6677 3.4433 7.0740 6.1032 2.4850 3.6114 1.7851 5.0969 1.5321 1.3284 1.6403 2.0064 1.4216 2.0726 1.7215 1.5578 2.7954 5.7003 2.0462 1.9789 5.2519 4.3004 1.3017 1.2405 6.7931 3.2701 1.3713 1.7255 1.0481 1.0460 1.5428 6.9495 6.4854 7.3875 1.0387 1.0383 1.0965 1.0965 1.0983 1.0979 1.0882 1.0948 1.0964 0.0122 0.0090 0.0100 0.0218 0.1201 0.0570 0.1317 0.2062 0.2369 0.4444 0.3155 0.4708 0.6225 0.5819 0.5986 0.8828 0.8303 1.9403 0.9188 2.0481 1.7881 0.8969 1.4186 0.7358 2.3852 0.7188 0.7348 0.9554 1.2082 0.8710 1.3497 1.1269 1.1530 2.2154 4.9533 1.8074 1.8772 5.4901 4.6171 1.4633 1.4209 7.9573 3.8820 1.6816 2.1504 1.3103 1.3321 1.9798 9.7142 9.0804 11.2017 5.4284 5.4291 6.0194 6.0236 6.2947 6.2970 6.3964 6.5136 6.5333 0.1421 1.1036 0.8999 2.7989 0.3074 1.2232 1.6963 0.1469 1.9124 6.2608 0.6478 8.8920 1.5961 0.5548 0.7501 9.5029 7.7111 0.1147 1.5186 15.5845 5.8722 6.0855 23.3800 48.3936 51.8702 19.6168 1.0901 14.3193 4.3363 5.4251 24.0162 0.0000 2.3301 18.5360 36.9796 0.5277 0.2430 30.7267 45.3916 21.7027 33.7896 25.2634 4.6192 16.4696 12.8382 0.2929 38.8917 47.4336 21.1800 10.3148 43.8983 9.4951 28.4638 29.4251 3.7238 17.0995 1.5241 0.5021 1.0865 4.9145 17 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 -0.09 0.00 0.00 0.34 0.00 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 -0.24 -0.03 -0.08 -0.06 0.00 0.00 -0.20 0.03 0.08 -0.06 -0.17 -0.01 0.45 0.17 0.01 0.45 0.00 0.00 0.35 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 0.09 -0.32 -0.19 0.43 0.00 0.00 -0.19 0.32 0.19 0.43 0.10 -0.20 -0.18 -0.10 0.20 -0.18 0.00 0.00 0.21 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 -0.12 -0.18 -0.29 0.08 0.00 0.00 -0.49 0.18 0.29 0.08 0.14 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