Gaussian 09 GINC-KIMIK2019 CBGUSER 000138484 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 110.09230000000001 0 1 AuxInfo=1/0/N:3,4,5,8,9,6,7,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3/rA:22NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s6;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1117.inp" -scrdir="/scratch/" chk=000138484.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 000138484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 2 6 7 3 4 5 10 11 12 13 14 15 16 17 18 8 19 9 20 9 21 22 1.4889 1.3458 1.3456 1.5448 1.545 1.5489 1.0961 1.0956 1.0963 1.0956 1.096 1.0963 1.0966 1.0962 1.0962 1.3773 1.0817 1.3774 1.0806 1.4169 1.081 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 2 2 6 1 1 1 3 3 4 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 1 1 8 1 1 9 6 6 9 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 6 7 7 3 4 5 4 5 5 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 9 20 20 9 21 21 8 22 22 123.6788 123.7025 112.6187 109.7146 109.7435 113.9509 109.6596 106.8528 106.8026 111.2485 111.8763 111.0132 107.1478 107.8871 107.4598 111.8494 111.2581 111.0097 107.1678 107.4493 107.8996 111.1178 111.5293 111.5477 107.1372 107.1188 108.1688 106.3215 123.3699 130.3086 106.3184 124.5164 129.1652 107.3718 125.6463 126.9818 107.3695 125.6499 126.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 6 6 6 7 7 7 2 2 7 7 2 2 6 6 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 19 19 1 1 20 20 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 3 4 5 3 4 5 8 19 8 19 9 20 9 20 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 21 9 21 8 22 8 22 7 22 7 22 60.0009 -60.5506 179.7469 -120.0093 119.4392 -0.2633 -179.9642 0.0322 0.045 -179.9587 179.9727 -0.0119 -0.0365 179.9789 178.2142 -61.9827 58.056 -61.1835 58.6196 178.6583 54.2184 174.0215 -65.9398 61.8572 -178.3258 -58.1477 -58.7276 61.0894 -178.7325 -174.1615 -54.3445 65.8336 -179.9244 -60.4568 60.6189 -58.5758 60.8918 -178.0326 58.7261 178.1937 -60.7306 -0.0345 179.9917 179.9695 -0.0043 0.0129 -179.9908 179.9965 -0.0072 0.0135 -179.9828 179.9869 -0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 132 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= 3240 NPrTT= 16159 LenC2= 3182 LenP2D= 11633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.58D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.00237 0.00515 0.01523 0.02051 0.02191 0.02200 0.02397 0.02398 0.02406 0.05023 0.05310 0.05322 0.05445 0.05450 0.05533 0.05537 0.05665 0.06372 0.13509 0.14849 0.15186 0.15738 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16146 0.16721 0.22031 0.26358 0.27041 0.27649 0.28089 0.29814 0.33961 0.34044 0.34094 0.34103 0.34110 0.34121 0.34151 0.34173 0.34258 0.34761 0.35837 0.35874 0.35993 0.36682 0.39096 0.44133 0.44861 0.54336 0.55041 RFO step: Lambda=-3.13382904D-07. 1 2 0.00077999 0.00000030 0.00000019 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A39 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 D49 D50 D51 D52 D53 2.83933 2.64737 2.64728 2.93426 2.93431 2.92113 2.08827 2.08607 2.08661 2.08605 2.08829 2.08662 2.08582 2.08724 2.08725 2.64645 2.05613 2.64785 2.05264 2.71801 2.05846 2.05831 2.16909 2.22355 1.89054 1.89959 1.89953 1.91998 1.92727 1.90870 1.90875 1.92285 1.94294 1.92870 1.88593 1.89666 1.88541 1.94277 1.92296 1.92861 1.88613 1.88538 1.89663 1.90025 1.94744 1.94756 1.88376 1.88359 1.89909 1.89530 2.12325 2.26464 1.89357 2.12862 2.26100 1.87180 2.19283 2.21856 1.87358 2.19132 2.21829 1.04924 -1.05207 3.14017 -2.09346 2.08842 -0.00253 3.14087 -0.00085 0.00020 -3.14152 -3.14072 0.00100 -0.00009 -3.14156 3.13736 -1.05392 1.04122 -1.06173 1.03018 3.12532 1.03945 3.13135 -1.05669 1.05300 -3.13806 -1.04194 -1.03114 1.06098 -3.12608 -3.13228 -1.04016 1.05596 -3.14122 -1.06390 1.06477 -1.05584 1.02149 -3.13302 1.05662 3.13395 -1.02057 -0.00022 3.14138 3.14150 -0.00008 -0.00005 -3.14144 3.14141 0.00001 0.00017 3.14155 -3.14143 -0.00005 -0.00003 -0.00005 0.00000 -0.00011 -0.00011 0.00005 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00012 0.00000 -0.00001 -0.00015 0.00008 0.00007 -0.00004 -0.00004 0.00011 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00003 -0.00002 -0.00005 0.00009 0.00007 0.00007 0.00007 0.00010 0.00007 0.00008 0.00003 0.00003 0.00017 0.00007 0.00019 0.00003 0.00004 0.00005 0.00004 -0.00019 0.00006 0.00014 -0.00005 -0.00006 0.00038 -0.00015 -0.00007 -0.00006 -0.00002 -0.00010 -0.00007 0.00007 0.00008 0.00006 -0.00011 -0.00001 -0.00008 0.00007 0.00006 0.00008 -0.00021 0.00002 0.00002 0.00010 0.00009 -0.00001 -0.00005 0.00023 -0.00017 -0.00011 0.00038 -0.00027 -0.00001 -0.00009 0.00010 0.00004 -0.00005 0.00000 -0.00019 0.00005 -0.00007 -0.00019 0.00005 -0.00007 -0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00039 0.00039 0.00035 0.00020 0.00020 0.00016 -0.00001 0.00000 -0.00004 -0.00049 -0.00047 -0.00043 -0.00030 -0.00029 -0.00025 -0.00009 -0.00008 -0.00004 0.00005 0.00005 0.00006 0.00018 0.00018 0.00019 -0.00008 -0.00008 -0.00007 0.00005 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00000 -0.00019 -0.00015 -0.00013 -0.00026 -0.00028 0.00023 -0.00012 0.00002 -0.00006 0.00002 -0.00012 -0.00006 -0.00013 0.00000 0.00000 -0.00010 -0.00005 -0.00011 -0.00009 0.00022 -0.00007 -0.00008 -0.00020 0.00008 0.00013 -0.00023 -0.00021 0.00054 -0.00014 0.00003 0.00000 0.00003 0.00027 0.00011 -0.00016 -0.00014 -0.00012 0.00032 -0.00001 0.00012 -0.00019 -0.00012 -0.00014 0.00028 0.00010 0.00008 -0.00028 -0.00025 0.00005 -0.00003 -0.00049 0.00052 -0.00002 -0.00046 0.00048 -0.00003 0.00039 -0.00037 -0.00005 0.00024 -0.00019 0.00012 0.00055 0.00034 0.00024 0.00067 0.00047 -0.00004 0.00004 -0.00014 -0.00006 -0.00015 -0.00006 -0.00004 0.00005 0.00009 0.00008 0.00017 -0.00039 -0.00040 -0.00031 -0.00045 -0.00046 -0.00037 0.00009 0.00006 -0.00004 0.00059 0.00055 0.00045 0.00063 0.00060 0.00049 0.00013 0.00002 0.00021 0.00019 0.00009 0.00028 0.00005 -0.00006 0.00013 0.00026 0.00011 0.00017 0.00002 0.00020 0.00003 0.00010 -0.00006 -0.00028 -0.00011 -0.00013 0.00004 -0.00022 -0.00017 -0.00011 -0.00029 -0.00030 0.00018 -0.00003 0.00008 0.00001 0.00009 -0.00003 0.00001 -0.00006 0.00003 0.00003 0.00007 0.00003 0.00008 -0.00006 0.00026 -0.00002 -0.00005 -0.00040 0.00013 0.00026 -0.00029 -0.00027 0.00093 -0.00029 -0.00003 -0.00005 0.00001 0.00017 0.00004 -0.00009 -0.00006 -0.00006 0.00021 -0.00002 0.00004 -0.00012 -0.00006 -0.00006 0.00006 0.00012 0.00010 -0.00018 -0.00016 0.00003 -0.00009 -0.00026 0.00035 -0.00013 -0.00008 0.00021 -0.00004 0.00030 -0.00026 0.00000 0.00020 -0.00019 -0.00007 0.00060 0.00027 0.00005 0.00073 0.00040 -0.00006 0.00006 -0.00017 -0.00005 -0.00016 -0.00006 -0.00004 0.00005 0.00048 0.00047 0.00053 -0.00020 -0.00020 -0.00015 -0.00046 -0.00046 -0.00041 -0.00039 -0.00042 -0.00048 0.00029 0.00027 0.00021 0.00054 0.00052 0.00046 0.00018 0.00007 0.00027 0.00038 0.00027 0.00047 -0.00003 -0.00013 0.00007 0.00031 0.00013 0.00018 0.00000 0.00023 0.00004 0.00013 -0.00006 -0.00034 -0.00014 -0.00015 0.00004 2.83912 2.64720 2.64717 2.93397 2.93400 2.92131 2.08824 2.08616 2.08662 2.08613 2.08826 2.08663 2.08576 2.08728 2.08728 2.64651 2.05616 2.64793 2.05258 2.71827 2.05844 2.05827 2.16870 2.22368 1.89081 1.89931 1.89926 1.92090 1.92699 1.90867 1.90870 1.92285 1.94311 1.92873 1.88583 1.89659 1.88534 1.94298 1.92294 1.92865 1.88601 1.88532 1.89657 1.90031 1.94756 1.94766 1.88358 1.88343 1.89912 1.89521 2.12299 2.26499 1.89344 2.12854 2.26121 1.87175 2.19313 2.21830 1.87357 2.19152 2.21810 1.04916 -1.05147 3.14044 -2.09340 2.08915 -0.00213 3.14080 -0.00079 0.00003 -3.14157 -3.14088 0.00094 -0.00014 -3.14150 3.13783 -1.05344 1.04175 -1.06193 1.02998 3.12517 1.03898 3.13089 -1.05710 1.05260 -3.13848 -1.04242 -1.03085 1.06125 -3.12587 -3.13174 -1.03964 1.05642 -3.14105 -1.06383 1.06505 -1.05546 1.02176 -3.13256 1.05659 3.13381 -1.02050 0.00009 3.14151 -3.14150 -0.00009 0.00019 -3.14140 3.14153 -0.00005 -0.00017 3.14141 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000036 0.003212 0.000780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.829835e-07 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 2 6 7 3 4 5 10 11 12 13 14 15 16 17 18 8 19 9 20 9 21 22 1.5025 1.4009 1.4009 1.5527 1.5528 1.5458 1.1051 1.1039 1.1042 1.1039 1.1051 1.1042 1.1038 1.1045 1.1045 1.4004 1.0881 1.4012 1.0862 1.4383 1.0893 1.0892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A39 2 2 6 1 1 1 3 3 4 2 2 2 10 10 11 2 2 2 13 13 14 2 2 2 16 16 17 1 1 8 1 1 9 6 6 9 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 6 7 7 3 4 5 4 5 5 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 8 19 19 9 20 20 9 21 21 8 22 22 124.2798 127.4 108.3201 108.8388 108.8351 110.0065 110.4247 109.3605 109.3635 110.1709 111.3223 110.5062 108.0557 108.6705 108.0259 111.3126 110.1773 110.5013 108.0671 108.0245 108.669 108.8764 111.5801 111.5871 107.9317 107.9218 108.8099 108.5925 121.6533 129.7542 108.4934 121.961 129.5455 107.246 125.6398 127.1143 107.348 125.5534 127.0987 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 6 7 7 7 2 2 7 7 2 2 6 6 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 1 1 19 19 1 1 20 20 6 6 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 2 2 6 6 6 6 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 3 4 5 3 4 5 8 19 8 19 9 20 9 20 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 9 21 9 21 8 22 8 22 7 22 7 60.1169 -60.279 179.9182 -119.9463 119.6578 -0.1449 179.9584 -0.0484 0.0113 -179.9956 -179.9502 0.057 -0.0052 -179.9979 179.7574 -60.3851 59.6577 -60.8326 59.0249 179.0677 59.5558 179.4134 -60.5439 60.3323 -179.7978 -59.699 -59.0799 60.7899 -179.1112 -179.4665 -59.5967 60.5021 -179.9789 -60.9568 61.007 -60.495 58.527 -179.5091 60.5399 179.5619 -58.4742 -0.0127 179.9876 -180.0051 -0.0048 -0.0026 -179.9911 179.9894 0.0009 0.0095 179.9977 -179.9909 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:3,4,5,8,9,6,7,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3/rA:22NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s6;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 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-0.05273 0.00012 -0.10848 -0.05185 0.04471 0.02777 0.00035 0.02422 0.09305 0.02942 0.08155 -0.02675 -0.23070 -0.00257 -0.08970 0.15346 0.02551 0.24487 0.00166 0.13113 -0.00115 -0.07729 0.58647 0.52459 0.19856 0.52789 0.00194 -0.39940 -0.76215 -0.74237 0.39297 0.02531 0.01283 -0.00439 -0.00002 0.00080 -0.00158 -0.00640 -0.01191 -0.00510 -0.00114 -0.00045 0.00044 0.00078 -0.00059 -0.00012 -0.00015 0.00165 0.00062 0.00444 0.00474 -0.00181 -0.01356 0.00004 0.00100 -0.00484 -0.02484 -0.01234 0.01113 -0.00003 0.00987 0.07989 0.02034 -0.00023 0.05149 0.00046 0.03619 -0.00213 0.17214 -0.04486 0.00063 -0.03095 0.00004 -0.00007 -0.00021 -0.00020 -0.13558 0.19878 0.24463 0.17164 -0.00835 -0.05689 -0.26918 -0.13686 -0.04970 -0.00451 -0.33527 0.00378 -0.67012 0.00393 -0.25266 -0.00208 -0.47938 0.56487 0.11653 -0.57068 -0.00081 -0.26527 0.13314 0.00264 -0.00278 -0.28972 -0.00407 -1.04528 0.67441 2.17891 0.05861 0.02115 1.89329 -1.34256 -1.16472 -0.01302 -0.00093 -0.15366 -0.04679 -1.50290 -0.75513 0.00153 -1.39596 -0.52833 -2.41415 -0.08952 0.00806 1.71011 0.10028 -0.72974 -0.23407 0.19192 1.02601 0.01721 -0.36936 -1.03031 0.13620 -1.21199 -0.00269 -1.17789 -0.00137 0.19222 -1.41852 -1.43184 -0.81403 -1.59062 -0.00642 1.07810 2.11985 2.06594 -2.00520 -0.07880 -0.01446 0.04175 0.00003 0.00428 0.00457 0.03800 0.02724 0.07262 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.15915 0.83105 0.83917 0.64117 0.98952 1.01172 1.12417 0.06412 0.00160 0.39807 1.17442 0.81410 0.73938 0.43363 0.75550 0.89430 0.88959 0.00197 -0.00049 0.01167 1.17424 0.81426 0.72745 0.68623 0.92029 0.91533 0.88384 0.19600 0.21111 0.15977 1.17424 0.81426 0.72747 0.68599 0.92023 0.91594 0.88321 0.19561 0.21244 0.15870 1.17422 0.81424 0.72416 0.71639 0.91643 0.87360 0.93188 0.23811 0.14276 0.22756 1.17422 0.81435 0.75509 0.41086 0.90281 0.88554 0.87261 0.01521 0.12544 0.25587 1.17423 0.81433 0.75527 0.42716 0.90420 0.88869 0.86435 0.00008 0.11611 0.26773 1.17431 0.81424 0.74699 0.51895 0.92488 0.90742 0.81954 0.11760 0.05064 0.27328 1.17430 0.81424 0.74629 0.51058 0.92543 0.90615 0.82274 0.11589 0.05250 0.27675 0.51358 0.27424 0.51597 0.26232 0.51288 0.25357 0.51596 0.26209 0.51360 0.27426 0.51292 0.25370 0.51295 0.25428 0.51428 0.25527 0.51431 0.25551 0.51754 0.22720 0.51754 0.22180 0.51859 0.23996 0.51849 0.24054 -2.7258 0.0676 0.0007 2.7266 -54.3029 -52.0518 -58.9739 -0.3258 -0.0027 0.0022 0.8066 3.0577 -3.8643 -0.3258 -0.0027 0.0022 16.5788 -0.6808 0.0264 9.2623 0.7536 0.0145 -0.5259 1.5507 -0.0274 0.0094 -987.2686 -363.4624 -237.9762 -2.1242 -0.0437 1.6286 0.0256 -0.0256 -0.0184 -233.9154 -233.9515 -109.5473 0.0053 0.0205 -1.6663 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:3,4,5,8,9,6,7,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3/rA:22NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s6;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502511 0.000000 2.485004 1.552745 0.000000 2.484966 1.552767 2.550471 0.000000 2.497249 1.545796 2.528222 2.528287 0.000000 1.400926 2.567342 3.099205 3.100490 3.842831 0.000000 1.400881 2.603241 3.630508 3.628502 2.902173 2.271301 0.000000 2.274836 3.722247 4.333351 4.333363 4.728351 1.400440 2.287770 0.000000 2.273988 3.737490 4.586790 4.585169 4.282011 2.285678 1.401184 1.438310 0.000000 3.449578 2.194433 1.105066 2.801987 2.766574 4.129408 4.561250 5.404699 5.619949 0.000000 2.754013 2.208198 1.103901 2.804418 3.502525 2.835121 4.039881 4.129856 4.722002 1.787723 0.000000 2.735900 2.198058 1.104184 3.514830 2.779455 3.392132 3.568530 4.393215 4.480474 1.794888 1.786672 0.000000 2.753387 2.208086 2.804711 1.103888 3.502493 2.835867 4.037358 4.129073 4.719590 3.158089 2.606185 3.817073 0.000000 3.449611 2.194541 2.801743 1.105074 2.767089 4.130239 4.559849 5.404646 5.618727 2.599233 3.157053 3.816986 1.787848 0.000000 2.736112 2.198020 3.514798 1.104192 2.779116 3.394678 3.565219 4.393786 4.478007 3.816932 3.817080 4.365736 1.786652 1.794884 0.000000 3.445977 2.170666 2.752238 2.752688 1.103767 4.700741 3.998438 5.716572 5.367165 2.529449 3.765695 3.121760 3.766221 2.530436 3.121843 0.000000 2.778824 2.205764 2.777574 3.506511 1.104522 4.124154 2.850114 4.826425 4.202858 3.109826 3.803279 2.571533 4.375408 3.787166 3.801461 1.785769 0.000000 2.779331 2.205855 3.506509 2.777329 1.104525 4.125325 2.849135 4.827103 4.202429 3.786538 4.375554 3.801981 3.802871 3.109911 2.570826 1.785659 1.796288 0.000000 2.178598 2.835766 3.025499 3.028663 4.316759 1.088058 3.302849 2.256984 3.353889 3.949973 2.412374 3.519930 2.415915 3.952100 3.525176 4.994142 4.718224 4.719976 0.000000 2.180197 2.901231 3.990737 3.987877 2.589398 3.302597 1.086208 3.353331 2.254157 4.766838 4.632702 3.838169 4.629594 4.764770 3.833050 3.670030 2.353290 2.350779 4.282185 0.000000 3.325225 4.721541 5.203067 5.203512 5.802758 2.219356 3.344238 1.089289 2.268489 6.274675 4.829898 5.258954 4.829596 6.274919 5.260331 6.770618 5.899049 5.899985 2.731398 4.385187 0.000000 3.324105 4.744559 5.603453 5.601326 5.096649 3.342168 2.219129 2.268273 1.089212 6.626734 5.775753 5.398017 5.772815 6.625078 5.394582 6.199226 4.901410 4.900570 4.386212 2.726530 2.752595 0.000000 2.9844983 1.2186141 1.0755557 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= 116 116 116 116 116 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 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= 3240 NPrTT= 16159 LenC2= 3174 LenP2D= 11578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.74D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -366.622585753906 -366.697745081854 -0.075159327948 -366.850200549979 -0.152455468124 -366.856801111929 -0.006600561951 -366.869951020014 -0.013149908085 -366.870048503923 -0.000097483909 -366.870055854609 -0.000007350686 -366.870056997403 -0.000001142794 -366.870123430834 -0.000066433431 -366.870123536726 -0.000000105892 -366.870123575671 -0.000000038946 -366.870123618245 -0.000000042574 -366.870123620310 -0.000000002065 -366.870123620371 -0.000000000061 -366.870123620384 -0.000000000013 -366.870123620391 -0.000000000007 -366.870123620 16 3.655283876633e+02 -1.776758556475e+03 5.817254588410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24080658. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07241071e+00 2.65909011e-02 2.69187119e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.079504395 0.009130314 -0.000020590 -0.023166498 -0.002911739 -0.000111788 0.002874814 -0.003501823 0.002531830 0.003056118 -0.003560827 -0.002482012 0.011274564 0.003129113 0.000082839 0.009386318 -0.030991580 0.000017548 0.014272712 0.031303453 0.000041870 0.028480769 -0.010766996 -0.000063118 0.028553585 0.010669828 0.000002461 -0.005577718 0.001048444 -0.001623801 0.002651859 -0.005702766 -0.000280447 0.002515538 0.003179678 0.004102105 0.002661319 -0.005727877 0.000207571 -0.005622519 0.001029209 0.001640841 0.002499871 0.003254281 -0.004083356 -0.003257145 -0.005003477 -0.000011773 0.001978827 0.003369187 0.005049990 0.001982994 0.003400241 -0.005031587 -0.001957917 -0.002556860 0.000015395 -0.003159344 0.001332914 0.000012934 0.005015266 -0.002939685 -0.000002218 0.005040984 0.002816969 0.000005305 0.079504395 0.013287617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -366.880750940698 -366.880760053447 -0.000009112749 -366.880759729145 0.000000324302 -366.880760171126 -0.000000441981 -366.880760187741 -0.000000016616 -366.880760188207 -0.000000000466 -366.880760188480 -0.000000000273 -366.880760188486 -0.000000000005 -366.880760188493 -0.000000000008 -366.880760188 9 3.649240884422e+02 -1.763129765648e+03 5.753246244518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24079398. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 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= 6786 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 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 -14.031963 -9.961048 -9.904660 -9.903504 -9.895585 -9.891199 -9.891173 -9.874223 -9.873129 -0.885312 -0.753797 -0.667975 -0.648736 -0.626921 -0.619260 -0.540904 -0.497606 -0.479423 -0.451807 -0.407950 -0.395521 -0.392100 -0.367446 -0.363213 -0.352355 -0.328734 -0.327103 -0.325976 -0.324426 -0.316707 -0.297547 -0.297529 -0.193118 -0.172821 0.008870 0.050661 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-2.21112 1.17267 -0.01787 0.02095 1.72469 0.08255 -0.65516 -0.13555 0.06508 0.91872 0.00578 -0.33137 -0.96581 0.34309 0.00431 -0.34825 -1.47167 0.00270 0.07480 -1.60586 -1.44321 -0.30061 -1.92278 0.00415 0.90354 1.86411 -2.29799 1.76415 -0.07138 -0.01265 0.03354 -0.01193 0.00038 0.01066 -0.03085 0.03927 0.07544 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|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 1.15926 0.83104 0.83424 0.69491 0.97028 0.98174 1.11591 0.07759 0.05616 0.41295 1.17447 0.81408 0.74103 0.44760 0.74083 0.89396 0.88734 0.02046 -0.00928 0.01060 1.17427 0.81428 0.72695 0.69254 0.91653 0.91053 0.87811 0.19263 0.20919 0.15722 1.17427 0.81428 0.72696 0.69245 0.91652 0.91107 0.87754 0.19253 0.21015 0.15630 1.17424 0.81426 0.72353 0.72135 0.91674 0.86875 0.92790 0.23537 0.13489 0.22752 1.17433 0.81438 0.75681 0.42493 0.88276 0.86806 0.85924 0.01642 0.11570 0.26899 1.17434 0.81437 0.75742 0.44133 0.87997 0.87272 0.85293 -0.00020 0.11050 0.27881 1.17436 0.81428 0.74743 0.52892 0.91487 0.89831 0.81152 0.11412 0.05180 0.27748 1.17435 0.81429 0.74694 0.51979 0.91474 0.89671 0.81544 0.11331 0.05185 0.28178 0.50997 0.28275 0.51215 0.26775 0.50959 0.25992 0.51214 0.26762 0.50996 0.28279 0.50959 0.25997 0.51033 0.26422 0.51048 0.26107 0.51049 0.26116 0.51587 0.23808 0.51618 0.23176 0.51430 0.24874 0.51411 0.24884 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 N C C C C C C C C H H H H H H H H H H H H H -0.134096 0.278910 -0.672258 -0.672082 -0.744551 -0.181621 -0.182185 -0.333086 -0.329203 0.207282 0.220106 0.230493 0.220235 0.207246 0.230433 0.225448 0.228449 0.228348 0.246055 0.252068 0.236962 0.237047 0.00000 -1.03387179e+00 1.46647412e-02 3.62514942e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6278 0.0373 0.0009 2.6281 -53.8651 -52.0504 -59.3446 -0.2152 -0.0040 0.0183 1.2216 3.0363 -4.2579 -0.2152 -0.0040 0.0183 19.7896 -1.1370 0.0326 9.9182 0.0995 -0.0053 -0.7215 1.4894 -0.0179 0.0274 -1012.2188 -374.8223 -241.6939 -3.6991 0.0784 -2.0566 -0.0909 0.1244 -0.2303 -240.6146 -241.4624 -112.1103 -0.0005 0.0635 -3.4138 0 -366.8807602 3.406E-9 4.437E-5 0.9082457,2.257394,-3.1656397,-0.16,-0.0030024,0.0135984 C01 [X(C8H13N1)] -1.0338718 0.0146647 0.0003625 @ 0.000070778 -0.000080765 -0.000010436 0.000083725 0.000035399 0.000000551 0.000037019 0.000061563 -0.000121698 0.000041425 0.000063293 0.000125274 -0.000103698 -0.000029914 -0.000004512 -0.000056625 -0.000008431 0.000010885 -0.000032197 0.000054049 -0.000003905 -0.000001279 -0.000150594 -0.000016937 0.000016987 0.000121227 0.000019340 -0.000008920 -0.000001151 0.000001775 0.000004195 -0.000035098 0.000008143 0.000002766 0.000006331 0.000007230 0.000000948 -0.000036832 -0.000011052 -0.000008724 -0.000002017 0.000000155 0.000002568 0.000006077 -0.000006448 0.000002066 0.000020904 0.000002377 -0.000012677 0.000008120 0.000013014 -0.000012307 0.000005830 -0.000012480 -0.000057671 -0.000005182 0.000002756 -0.000001903 -0.000025615 -0.000001261 0.000023167 0.000029879 -0.000003790 0.000010358 -0.000037071 0.000001020 110.09230000000001 AuxInfo=1/0/N:3,4,5,8,9,6,7,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3/rA:22NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s6;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000138484 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.09230000000001 0 1 AuxInfo=1/0/N:3,4,5,8,9,6,7,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3/rA:22NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s6;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1522.inp" -scrdir="/scratch/" chk=000138484-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 000138484 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000157 0.000045 0.007652 0.002322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.649469e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.0002888224 116 268 116 34 34 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 0 110.09230000000001 AuxInfo=1/0/N:3,4,5,8,9,6,7,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3/rA:22NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s6;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502511 0.000000 2.485004 1.552744 0.000000 2.484966 1.552768 2.550471 0.000000 2.497249 1.545797 2.528222 2.528288 0.000000 1.400926 2.567342 3.099205 3.100490 3.842832 0.000000 1.400880 2.603241 3.630507 3.628501 2.902173 2.271301 0.000000 2.274835 3.722247 4.333351 4.333363 4.728351 1.400439 2.287770 0.000000 2.273989 3.737491 4.586791 4.585169 4.282012 2.285678 1.401184 1.438310 0.000000 3.449578 2.194433 1.105066 2.801987 2.766575 4.129409 4.561250 5.404698 5.619950 0.000000 2.754013 2.208197 1.103902 2.804418 3.502526 2.835121 4.039880 4.129855 4.722002 1.787724 0.000000 2.735900 2.198057 1.104184 3.514830 2.779455 3.392132 3.568529 4.393214 4.480474 1.794888 1.786672 0.000000 2.753387 2.208086 2.804711 1.103888 3.502494 2.835867 4.037357 4.129073 4.719590 3.158090 2.606184 3.817073 0.000000 3.449612 2.194541 2.801743 1.105074 2.767089 4.130240 4.559849 5.404646 5.618727 2.599233 3.157053 3.816986 1.787849 0.000000 2.736112 2.198021 3.514797 1.104191 2.779116 3.394678 3.565219 4.393786 4.478007 3.816932 3.817079 4.365735 1.786651 1.794884 0.000000 3.445977 2.170667 2.752237 2.752689 1.103767 4.700742 3.998438 5.716572 5.367166 2.529449 3.765695 3.121760 3.766222 2.530436 3.121843 0.000000 2.778824 2.205764 2.777573 3.506511 1.104522 4.124154 2.850113 4.826425 4.202858 3.109825 3.803279 2.571533 4.375408 3.787166 3.801461 1.785769 0.000000 2.779331 2.205855 3.506509 2.777329 1.104524 4.125325 2.849135 4.827102 4.202429 3.786538 4.375554 3.801980 3.802871 3.109911 2.570826 1.785659 1.796287 0.000000 2.178598 2.835766 3.025499 3.028663 4.316760 1.088058 3.302849 2.256984 3.353890 3.949973 2.412373 3.519930 2.415915 3.952100 3.525176 4.994143 4.718224 4.719976 0.000000 2.180196 2.901231 3.990737 3.987877 2.589399 3.302597 1.086208 3.353330 2.254156 4.766838 4.632701 3.838169 4.629593 4.764770 3.833050 3.670030 2.353290 2.350778 4.282185 0.000000 3.325224 4.721540 5.203067 5.203512 5.802758 2.219355 3.344238 1.089289 2.268489 6.274675 4.829897 5.258953 4.829595 6.274919 5.260330 6.770617 5.899049 5.899984 2.731398 4.385186 0.000000 3.324105 4.744560 5.603454 5.601326 5.096650 3.342169 2.219130 2.268273 1.089212 6.626734 5.775753 5.398017 5.772815 6.625079 5.394582 6.199227 4.901411 4.900570 4.386213 2.726530 2.752595 0.000000 C8H13N 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 0 110.09230000000001 AuxInfo=1/0/N:3,4,5,8,9,6,7,2,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3/rA:22NCCCCC3C3C3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s1;s6;s7s8;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9844983 1.2186140 1.0755557 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= 3240 NPrTT= 16159 LenC2= 3174 LenP2D= 11578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.74D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 116 116 116 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -366.647184936604 -366.710255723990 -0.063070787386 -366.849523738982 -0.139268014993 -366.857524639644 -0.008000900662 -366.880493619026 -0.022968979382 -366.880624560112 -0.000130941086 -366.880642129699 -0.000017569587 -366.880645120676 -0.000002990978 -366.880763238024 -0.000118117348 -366.880763287156 -0.000000049132 -366.880763392583 -0.000000105427 -366.880763428946 -0.000000036363 -366.880763432425 -0.000000003479 -366.880763432484 -0.000000000059 -366.880763432516 -0.000000000032 -366.880763432520 -0.000000000004 -366.880763433 16 3.649240778226e+02 -1.763129760683e+03 5.753246306054e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24079594. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 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= 6786 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24081355. 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= 6786 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= 4.04D-15 1.45D-09 XBig12= 1.38D+02 7.11D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.04D-15 1.45D-09 XBig12= 2.87D+01 1.77D+00. 66 vectors produced by pass 2 Test12= 4.04D-15 1.45D-09 XBig12= 1.55D-01 8.29D-02. 66 vectors produced by pass 3 Test12= 4.04D-15 1.45D-09 XBig12= 2.42D-05 9.01D-04. 30 vectors produced by pass 4 Test12= 4.04D-15 1.45D-09 XBig12= 4.60D-09 1.26D-05. 3 vectors produced by pass 5 Test12= 4.04D-15 1.45D-09 XBig12= 3.95D-13 9.19D-08. 1 vectors produced by pass 6 Test12= 4.04D-15 1.45D-09 XBig12= 1.39D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.79D-15 Solved reduced A of dimension 298 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.669 -0.505 89.988 -0.004 0.001 62.697 181.389 -1.434 165.627 -0.013 0.001 93.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT604.100S 2017-07-12T14:38:34.000+02:00 -14.03196 -9.96105 -9.90466 -9.90350 -9.89559 -9.89120 -9.89117 -9.87422 -9.87313 -0.88531 -0.75380 -0.66798 -0.64874 -0.62692 -0.61926 -0.54090 -0.49761 -0.47942 -0.45181 -0.40795 -0.39552 -0.39210 -0.36745 -0.36321 -0.35236 -0.32873 -0.32710 -0.32598 -0.32443 -0.31671 -0.29755 -0.29753 -0.19312 -0.17282 0.00887 0.05066 0.07028 0.09350 0.10328 0.11040 0.11192 0.12310 0.13724 0.14950 0.15305 0.15553 0.16084 0.16937 0.17575 0.18993 0.19217 0.20393 0.21220 0.23053 0.23179 0.25046 0.26518 0.27187 0.28742 0.29367 0.31716 0.32802 0.33935 0.34862 0.37095 0.37309 0.37641 0.38090 0.38275 0.39703 0.41138 0.41890 0.42669 0.45570 0.47923 0.48583 0.49980 0.53587 0.59626 0.62109 0.63036 0.64754 0.70911 0.71446 0.81455 0.84676 0.88630 0.90136 0.93001 0.94590 0.99030 1.02096 1.03185 1.08182 1.08300 1.10280 1.12142 1.13790 1.14057 1.16142 1.20698 1.22008 1.24790 1.26201 1.28951 1.43308 1.50556 22.37944 22.49292 22.50737 22.62270 22.62307 22.63698 22.64007 22.75646 31.49297 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 N C C C C C C C C H H H H H H H H H H H H H -0.134088 0.278893 -0.672247 -0.672072 -0.744569 -0.181606 -0.182206 -0.333086 -0.329203 0.207282 0.220104 0.230494 0.220233 0.207244 0.230433 0.225445 0.228455 0.228353 0.246052 0.252080 0.236961 0.237047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N C C C C C C C C -0.134088 0.278893 -0.014368 -0.014162 -0.062315 0.064446 0.069874 -0.096124 -0.092156 0.00000 1.03370704e+00 2.44541577e-02 3.65721483e-05 1.09669003e+02 -5.05105256e-01 8.99884628e+01 -3.92890522e-03 1.06343830e-03 6.26967606e+01 -8.7817 -5.1416 0.0004 0.0006 0.0009 11.7890 30.4412 127.0920 186.4353 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 29.8176 127.0910 186.4110 224.7229 244.8402 306.1537 321.3321 332.3254 352.6063 433.7032 464.4552 568.7681 610.9914 634.6437 685.1048 716.9577 808.4641 818.0002 863.5684 869.1376 910.9658 923.3554 938.3801 946.5320 1021.1503 1030.2933 1057.1733 1070.7772 1096.9747 1176.3919 1224.0812 1233.5336 1264.1009 1268.4044 1338.0467 1377.4265 1377.4668 1404.9918 1407.4352 1453.3189 1463.4508 1466.1814 1470.8411 1478.1388 1483.2273 1497.3455 1509.1651 2984.7266 2985.9952 2991.2689 3083.0211 3085.3210 3086.0357 3092.2378 3093.5414 3096.0708 3199.7971 3214.0358 3232.6254 3252.5974 3.1833 2.4894 1.1373 1.2851 1.8751 1.0449 2.4726 2.4177 2.8012 2.8280 2.8858 2.9345 2.9488 3.1993 1.3262 1.2047 2.7849 1.3299 5.5954 1.3230 1.6975 1.6455 2.5052 1.2013 1.4271 1.3845 1.7350 1.2712 1.2423 2.8441 2.4534 3.0921 2.1611 2.0937 5.1505 1.2024 1.2442 1.2104 4.1263 1.0502 1.0475 1.4262 1.3820 1.3010 1.0537 1.0748 4.1047 1.0349 1.0350 1.0361 1.1001 1.1014 1.1001 1.1001 1.0994 1.0992 1.0884 1.0947 1.1032 1.1060 0.0017 0.0237 0.0233 0.0382 0.0662 0.0577 0.1504 0.1573 0.2052 0.3134 0.3668 0.5593 0.6486 0.7592 0.3668 0.3649 1.0725 0.5243 2.4585 0.5888 0.8300 0.8266 1.2997 0.6341 0.8768 0.8659 1.1424 0.8587 0.8808 2.3190 2.1659 2.7721 2.0346 1.9846 5.4330 1.3441 1.3909 1.4077 4.8158 1.3069 1.3218 1.8064 1.7616 1.6748 1.3658 1.4198 5.5081 5.4320 5.4373 5.4624 6.1610 6.1770 6.1727 6.1976 6.1988 6.2077 6.5659 6.6627 6.7922 6.8940 0.0003 0.4120 0.0006 0.0159 0.0229 0.0080 0.3672 1.0438 1.0437 0.7786 0.6829 1.5494 0.1146 19.3927 1.7018 157.1513 0.0514 0.0097 0.0134 0.0019 1.0733 1.7544 14.7841 0.0485 1.4411 0.4089 15.6209 25.3057 37.1755 7.6034 5.9999 21.3306 80.6401 49.2439 2.1533 24.8897 33.1972 11.5073 0.2438 0.0105 0.4204 13.3836 9.8402 19.7263 10.2699 18.3336 0.6297 22.8199 24.6904 12.9565 2.0882 2.4344 13.2931 40.8439 44.6130 79.7287 3.9041 8.0407 5.7923 1.4989 7 6 6 6 6 6 6 6 6 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