Gaussian 09 GINC-KIMIK2019 CBGUSER 000247635 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.14849999999996 0 1 AuxInfo=1/0/N:10,11,14,12,8,9,15,13,7,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s2;s2s4;s5;s4;s6;s8;s9s10;s7;s3s7;s12;s3s14;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26155.inp" -scrdir="/scratch/" chk=000247635.chk nprocshared=4 mem=7GB #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 000247635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 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 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 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 4 5 16 5 6 13 15 6 8 7 9 12 13 10 17 11 18 11 19 20 14 21 22 15 23 24 1.4067 1.4262 1.0013 1.3478 1.4086 1.354 1.3595 1.4401 1.4061 1.4608 1.4089 1.4032 1.4164 1.3849 1.0848 1.3838 1.0889 1.4207 1.0901 1.0895 1.3965 1.0895 1.101 1.4047 1.0878 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 4 4 5 5 13 1 1 6 1 1 2 2 2 4 5 5 12 4 4 10 6 6 11 8 8 11 9 9 10 7 7 14 3 3 7 12 12 15 3 3 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 15 6 8 8 2 7 7 4 9 9 12 13 13 10 17 17 11 18 18 11 19 19 10 20 20 14 21 21 7 22 22 15 23 23 14 24 24 106.5068 126.1614 127.2652 106.2256 118.3791 105.8324 132.4523 121.715 111.7964 122.4051 125.7964 109.6383 130.4343 119.9274 122.2346 119.241 118.5147 116.867 121.2004 121.9326 117.7636 119.8022 122.4343 121.93 119.6979 118.3721 121.797 119.8202 118.3828 119.1999 120.7294 120.0646 122.393 116.8308 120.775 118.8556 120.6997 120.4434 122.6464 115.9414 121.4118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 5 5 16 16 4 4 16 16 6 6 5 5 15 15 13 13 1 1 8 8 1 1 6 6 1 1 2 2 2 2 4 4 5 5 13 13 5 5 12 12 4 4 17 17 6 6 18 18 8 8 19 19 7 7 21 21 12 12 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 13 13 15 15 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 6 8 6 8 2 7 2 7 1 7 4 9 7 22 14 24 2 9 2 9 10 17 10 17 12 13 12 13 11 18 11 18 14 21 14 21 3 22 3 22 11 19 11 19 10 20 10 20 9 20 9 20 15 23 15 23 3 24 3 24 0.1985 -179.9902 177.3973 -2.7914 -0.1071 179.4004 -177.2654 2.2422 -0.0355 -179.5229 0.164 -179.7737 0.4966 -179.1064 0.3097 -179.933 -0.2285 179.7168 179.9352 -0.1196 -179.7311 0.2662 0.0555 -179.9471 34.7796 -146.3674 -145.7842 33.0689 -179.9658 0.0529 0.102 -179.8794 179.9814 0.8792 1.1204 -177.9819 179.8875 -0.5248 -1.2165 178.3711 0.0207 -179.9822 -179.9766 0.0205 -0.0281 179.9755 179.9527 -0.0438 -0.0353 179.9612 179.9675 -0.036 -0.3747 -179.9566 178.7337 -0.8482 -0.3673 179.8884 179.2157 -0.5286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5331 LenP2D= 18381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.37D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.01113 0.01589 0.01723 0.01762 0.01769 0.01953 0.01971 0.02008 0.02033 0.02062 0.02069 0.02070 0.02094 0.02142 0.02151 0.02190 0.02213 0.02251 0.03599 0.04856 0.13173 0.15585 0.16000 0.16000 0.16001 0.16005 0.16015 0.16056 0.16256 0.21969 0.22019 0.22659 0.22739 0.23295 0.23989 0.24716 0.25053 0.25209 0.25835 0.33604 0.34030 0.34667 0.34843 0.34880 0.34978 0.35021 0.35149 0.35680 0.37178 0.37629 0.40373 0.41529 0.41584 0.42258 0.42659 0.44033 0.44478 0.44694 0.45373 0.47113 0.47951 0.50555 0.51684 0.53065 0.56235 RFO step: Lambda=-7.26763628D-08. 1 2 0.00028530 0.00000006 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 A41 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 D54 D55 D56 D57 D58 D59 D60 2.64732 2.66319 1.92285 2.55363 2.65962 2.57117 2.58657 2.72026 2.66467 2.77035 2.67368 2.68490 2.69583 2.66701 2.06924 2.66236 2.06722 2.69758 2.07028 2.06973 2.66517 2.07268 2.06763 2.67123 2.06808 2.07052 1.88151 2.19765 2.20402 1.84284 2.05207 1.82725 2.31823 2.13771 1.94792 2.15904 2.17623 1.92526 2.26475 2.09318 2.15445 2.07852 2.05022 2.03507 2.13570 2.11241 2.05768 2.09836 2.12714 2.12329 2.08114 2.07875 2.11943 2.08702 2.07674 2.08239 2.11965 2.08115 2.16026 2.04425 2.07867 2.07386 2.11088 2.09845 2.14757 2.02295 2.11267 -0.00012 3.14142 -3.14047 0.00106 0.00036 -3.14129 3.14071 -0.00095 -0.00044 3.14122 0.00036 -3.14124 -0.00028 -3.14137 0.00015 3.14143 -0.00015 3.14145 3.14150 -0.00009 -3.14138 0.00020 0.00014 -3.14145 -0.00067 3.14076 3.14086 -0.00090 3.14158 -0.00002 -0.00002 3.14156 3.14114 -0.00040 -0.00029 3.14136 -3.14108 0.00000 0.00036 3.14144 -0.00009 3.14157 3.14150 -0.00002 0.00007 -3.14159 -3.14151 0.00001 -0.00001 -3.14154 3.14151 -0.00001 0.00017 -3.14139 -3.14147 0.00015 -0.00010 -3.14137 3.14146 0.00019 0.00000 -0.00004 -0.00001 0.00004 0.00002 0.00004 -0.00001 0.00003 -0.00005 0.00000 -0.00005 0.00000 -0.00004 0.00005 -0.00001 0.00004 0.00000 -0.00006 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00011 0.00004 0.00005 0.00008 0.00006 0.00004 0.00005 -0.00007 -0.00002 -0.00005 0.00009 -0.00007 0.00011 0.00000 0.00009 0.00000 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00020 -0.00023 -0.00009 -0.00012 0.00000 0.00002 -0.00002 0.00010 -0.00010 0.00000 0.00000 -0.00007 0.00007 -0.00006 0.00005 0.00002 -0.00003 0.00012 -0.00009 -0.00005 0.00010 -0.00006 0.00003 -0.00009 0.00006 -0.00001 -0.00005 0.00006 -0.00005 -0.00007 0.00012 0.00007 -0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00007 -0.00002 -0.00005 -0.00018 0.00017 -0.00052 -0.00017 0.00003 0.00008 0.00036 0.00041 0.00013 0.00009 -0.00025 -0.00014 -0.00009 -0.00012 0.00008 0.00009 0.00027 0.00017 -0.00004 -0.00013 -0.00029 -0.00026 0.00011 0.00014 0.00131 0.00138 0.00136 0.00143 -0.00005 -0.00002 0.00006 0.00009 0.00019 0.00048 0.00013 0.00042 -0.00007 -0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00006 -0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00004 -0.00005 -0.00006 -0.00008 -0.00014 -0.00010 -0.00043 -0.00039 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00006 -0.00003 0.00003 -0.00006 0.00003 -0.00009 -0.00003 -0.00005 0.00004 -0.00002 0.00005 -0.00001 -0.00011 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00003 -0.00002 0.00005 -0.00002 0.00006 0.00007 -0.00013 0.00004 -0.00004 -0.00001 -0.00004 0.00000 0.00004 0.00003 0.00011 -0.00013 0.00002 0.00005 -0.00007 -0.00001 -0.00012 0.00013 -0.00001 -0.00009 0.00010 0.00000 0.00002 -0.00002 -0.00005 -0.00004 0.00009 0.00001 0.00005 -0.00006 -0.00002 0.00001 0.00001 0.00015 -0.00006 0.00032 0.00011 -0.00021 0.00001 -0.00038 -0.00017 0.00017 -0.00005 -0.00007 -0.00005 0.00047 -0.00020 -0.00040 0.00009 -0.00005 -0.00007 0.00013 0.00012 0.00012 0.00009 -0.00013 -0.00015 -0.00179 -0.00179 -0.00155 -0.00155 -0.00005 -0.00005 -0.00003 -0.00003 0.00009 -0.00036 0.00009 -0.00036 -0.00032 0.00036 -0.00032 0.00037 0.00006 0.00004 0.00008 0.00007 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00004 0.00002 -0.00003 -0.00019 0.00041 0.00024 0.00019 -0.00033 0.00036 -0.00017 0.00000 -0.00013 0.00000 0.00007 0.00012 0.00012 0.00001 0.00008 -0.00013 0.00001 -0.00014 0.00006 -0.00012 0.00015 -0.00002 0.00014 -0.00001 -0.00018 0.00000 0.00000 -0.00008 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00022 -0.00021 -0.00016 -0.00009 -0.00002 0.00006 -0.00004 0.00015 -0.00003 -0.00013 0.00004 -0.00010 0.00006 -0.00010 0.00004 0.00006 0.00000 0.00023 -0.00023 -0.00002 0.00015 -0.00013 0.00003 -0.00022 0.00019 -0.00002 -0.00014 0.00016 -0.00005 -0.00005 0.00010 0.00002 -0.00007 0.00005 0.00002 0.00008 -0.00010 0.00004 0.00000 -0.00004 -0.00003 0.00010 -0.00019 -0.00006 -0.00017 0.00009 -0.00001 0.00025 0.00030 0.00004 -0.00032 -0.00019 0.00038 -0.00033 -0.00032 0.00018 0.00021 0.00010 0.00010 -0.00001 -0.00017 -0.00017 -0.00002 -0.00001 -0.00048 -0.00041 -0.00018 -0.00012 -0.00010 -0.00007 0.00004 0.00007 0.00028 0.00012 0.00021 0.00006 -0.00039 0.00033 -0.00033 0.00039 0.00003 0.00004 0.00003 0.00004 -0.00003 0.00001 -0.00006 -0.00002 -0.00001 -0.00004 -0.00002 -0.00006 -0.00017 -0.00030 -0.00002 -0.00015 0.00022 -0.00030 0.00035 -0.00017 2.64732 2.66306 1.92285 2.55370 2.65974 2.57129 2.58658 2.72034 2.66453 2.77036 2.67355 2.68496 2.69571 2.66716 2.06923 2.66250 2.06721 2.69741 2.07028 2.06973 2.66509 2.07268 2.06764 2.67126 2.06808 2.07052 1.88150 2.19787 2.20381 1.84268 2.05199 1.82722 2.31829 2.13767 1.94808 2.15901 2.17610 1.92530 2.26464 2.09325 2.15435 2.07856 2.05028 2.03507 2.13593 2.11218 2.05766 2.09851 2.12701 2.12332 2.08093 2.07894 2.11941 2.08688 2.07690 2.08234 2.11960 2.08125 2.16028 2.04418 2.07872 2.07388 2.11096 2.09835 2.14761 2.02294 2.11263 -0.00015 3.14152 -3.14066 0.00101 0.00019 -3.14121 3.14070 -0.00070 -0.00014 3.14125 0.00004 -3.14144 0.00010 3.14149 -0.00017 -3.14157 0.00007 3.14156 -3.14159 -0.00010 -3.14156 0.00004 0.00012 -3.14147 -0.00115 3.14035 3.14067 -0.00102 3.14148 -0.00009 0.00001 -3.14156 3.14142 -0.00027 -0.00008 3.14142 -3.14147 0.00033 0.00003 -3.14136 -0.00006 -3.14158 3.14153 0.00002 0.00005 -3.14158 -3.14157 -0.00001 -0.00002 -3.14158 3.14149 -0.00007 0.00001 3.14150 -3.14149 0.00001 0.00012 3.14151 -3.14137 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000017 0.001433 0.000285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.802438e-08 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 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 4 5 16 5 6 13 15 6 8 7 9 12 13 10 17 11 18 11 19 20 14 21 22 15 23 24 1.4009 1.4093 1.0175 1.3513 1.4074 1.3606 1.3688 1.4395 1.4101 1.466 1.4149 1.4208 1.4266 1.4113 1.095 1.4089 1.0939 1.4275 1.0955 1.0953 1.4103 1.0968 1.0941 1.4136 1.0944 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 4 5 5 13 1 1 6 1 1 2 2 2 4 5 5 12 4 4 10 6 6 11 8 8 11 9 9 10 7 7 14 3 3 7 12 12 15 3 3 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 16 16 6 15 6 8 8 2 7 7 4 9 9 12 13 13 10 17 17 11 18 18 11 19 19 10 20 20 14 21 21 7 22 22 15 23 23 14 24 24 107.8027 125.9163 126.281 105.5871 117.5752 104.6935 132.8246 122.4819 111.6077 123.7037 124.6885 110.3091 129.7604 119.9306 123.4407 119.0903 117.469 116.6011 122.3668 121.0322 117.8965 120.2274 121.8761 121.6556 119.2406 119.1038 121.4344 119.5775 118.9882 119.3122 121.4468 119.2411 123.7738 117.127 119.0991 118.8233 120.9446 120.2321 123.0465 115.9063 121.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 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 D54 D55 D56 D57 D58 D59 5 5 16 16 4 4 16 16 6 6 5 5 15 15 13 13 1 1 8 8 1 1 6 6 1 1 2 2 2 2 4 4 5 5 13 13 5 5 12 12 4 4 17 17 6 6 18 18 8 8 19 19 7 7 21 21 12 12 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 4 4 4 4 5 5 5 5 5 5 6 6 13 13 15 15 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 6 8 6 8 2 7 2 7 1 7 4 9 7 22 14 24 2 9 2 9 10 17 10 17 12 13 12 13 11 18 11 18 14 21 14 21 3 22 3 22 11 19 11 19 10 20 10 20 9 20 9 20 15 23 15 23 3 24 3 -0.0067 179.9901 -179.9358 0.061 0.0205 -179.9829 179.9493 -0.0541 -0.0251 179.9784 0.0206 -179.98 -0.016 180.0126 0.0084 -180.0092 -0.0084 179.9921 -180.0056 -0.0051 -179.988 0.0117 0.0083 -179.992 -0.0383 179.9522 179.9578 -0.0516 179.9993 -0.0011 -0.0014 -180.0017 179.9741 -0.0228 -0.0166 179.9865 -179.9708 0.0 0.0203 -180.0088 -0.0053 -180.0014 179.995 -0.0012 0.0042 -179.9998 -179.9954 0.0005 -0.0009 -179.9968 179.9953 -0.0007 0.0099 180.0118 -179.9931 0.0088 -0.0057 180.0128 -180.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 186.14849999999996 AuxInfo=1/0/N:10,11,14,12,8,9,15,13,7,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s2;s2s4;s5;s4;s6;s8;s9s10;s7;s3s7;s12;s3s14;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297456 0.000000 4.900506 4.352352 0.000000 1.406710 2.328424 5.979618 0.000000 1.426250 1.347804 3.741524 2.270050 0.000000 2.271150 1.408599 5.684134 1.440106 2.204924 0.000000 2.530017 2.500704 2.427793 3.670458 1.460754 3.629878 0.000000 2.574081 3.660726 7.348273 1.406051 3.661517 2.485921 5.022212 0.000000 3.607270 2.558057 6.880392 2.466496 3.589587 1.408945 4.976388 2.882293 0.000000 3.749275 4.177565 8.257175 2.378034 4.571807 2.789005 6.013962 1.384930 2.450532 0.000000 4.148682 3.752170 8.056675 2.772145 4.544399 2.390949 5.995852 2.453059 1.383843 1.420665 0.000000 3.058216 3.706047 2.813126 4.383981 2.507820 4.661841 1.403152 5.597472 6.044094 6.742883 6.930920 0.000000 3.736881 3.017846 1.353985 4.700561 2.482189 4.339183 1.416379 6.083684 5.535858 6.934716 6.705381 2.423318 0.000000 4.423516 4.871922 2.425222 5.758396 3.771660 5.957531 2.414734 6.978478 7.321707 8.126441 8.274528 1.396494 2.760823 0.000000 5.155952 5.096294 1.359484 6.403648 4.218268 6.350436 2.758960 7.716311 7.645654 8.763843 8.733869 2.411795 2.330510 1.404693 0.000000 1.001263 3.257175 5.129573 2.154890 2.183140 3.244187 2.849232 2.955796 4.533027 4.283162 4.916733 2.960099 4.133967 4.256763 5.159971 0.000000 2.919574 4.503700 7.797532 2.175767 4.231323 3.472899 5.449326 1.084771 3.967064 2.164252 3.444655 5.802958 6.611103 7.151953 8.015498 2.931339 0.000000 4.437177 2.866535 6.999204 3.454045 4.115023 2.166971 5.366764 3.971123 1.088877 3.449747 2.171866 6.533528 5.695339 7.721428 7.886181 5.409796 5.055889 0.000000 4.688501 5.267387 9.309260 3.376503 5.617100 3.878251 7.043314 2.145257 3.417119 1.090064 2.162943 7.701930 7.995375 9.089529 9.779697 5.093839 2.498873 4.327075 0.000000 5.237455 4.680457 8.999802 3.860876 5.577911 3.386926 7.015968 3.418777 2.145119 2.162601 1.089502 7.984713 7.649089 9.317060 9.732626 6.001667 4.319710 2.509768 2.456565 0.000000 2.828217 3.999222 3.902460 4.141200 2.755362 4.684057 2.172163 5.188455 6.053920 6.405944 6.770492 1.089537 3.421194 2.159118 3.404119 2.511325 5.249555 6.672922 7.288412 7.836883 0.000000 4.030824 2.771807 2.095506 4.718012 2.713274 4.085415 2.194109 6.085254 5.102164 6.756133 6.343003 3.430279 1.100989 3.861353 3.313807 4.606746 6.743132 5.107560 7.827116 7.204095 4.347800 0.000000 5.123787 5.820082 3.401253 6.485838 4.666483 6.821975 3.408337 7.613360 8.196498 8.821174 9.075621 2.164367 3.848061 1.087760 2.169053 4.798369 7.667561 8.649216 9.735136 10.130850 2.497720 4.948211 0.000000 6.237149 6.159648 2.087118 7.497316 5.313509 7.434796 3.855139 8.802585 8.714632 9.859034 9.821026 3.418569 3.302548 2.186880 1.096901 6.192314 9.075399 8.915324 10.872630 10.812397 4.329718 4.177851 2.527551 0.000000 2.3032391 0.2979740 0.2689107 -9.94462 -9.94363 -9.94112 -9.93667 -9.93342 -9.92718 -9.91604 -9.90978 -9.90699 -9.90478 -0.94081 -0.87800 -0.81589 -0.78350 -0.75654 -0.71835 -0.68624 -0.67063 -0.60665 -0.58692 -0.57984 -0.54930 -0.54836 -0.50443 -0.48048 -0.46468 -0.44515 -0.44010 -0.40919 -0.40457 -0.40159 -0.39747 -0.38539 -0.37190 -0.36774 -0.33909 -0.33058 -0.31915 -0.31497 -0.28367 -0.27349 -0.25671 -0.22529 -0.21359 -0.20867 -0.20231 -0.08520 -0.06693 -0.03724 -0.02189 0.00898 0.04393 0.07869 0.08922 0.09931 0.11188 0.12297 0.12718 0.13226 0.13591 0.14780 0.14805 0.16449 0.17010 0.18060 0.18572 0.20525 0.21293 0.22022 0.22767 0.23946 0.24470 0.25335 0.26779 0.27418 0.27918 0.29581 0.30622 0.31625 0.32377 0.32632 0.33129 0.33711 0.34093 0.34990 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.06141 -14.00503 -13.99600 -9.98180 -9.95293 -9.94462 -9.94363 -9.94112 -9.93667 -9.93342 -9.92718 -9.91604 -9.90978 -9.90699 -9.90478 -0.94081 -0.87800 -0.81589 -0.78350 -0.75654 -0.71835 -0.68624 -0.67063 -0.60665 -0.58692 -0.57984 -0.54930 -0.54836 -0.50443 -0.48048 -0.46468 -0.44515 -0.44010 -0.40919 -0.40457 -0.40159 -0.39747 -0.38539 -0.37190 -0.36774 -0.33909 -0.33058 -0.31915 -0.31497 -0.28367 -0.27349 -0.25671 -0.22529 -0.21359 -0.20867 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0.00028 0.00044 0.00025 -0.00008 -0.00303 -0.00643 -0.00225 0.00119 0.00262 -0.00212 -0.00328 -0.01353 -0.00972 0.00411 -0.00141 -0.00003 0.00815 0.04219 -0.02337 -0.05672 0.02615 0.01722 -0.01524 -0.00336 0.00701 0.08606 -0.06715 -0.00831 0.12750 0.04211 0.00575 -0.01615 0.00837 0.00292 -0.00771 -0.04148 0.02048 0.08430 0.12514 0.00308 -0.00552 -0.00634 -0.01993 0.00938 0.07386 -0.04696 0.28347 0.30686 0.03789 0.57366 -0.50346 -0.35553 -0.07661 0.19551 0.14477 -0.06056 -0.08393 0.05459 -0.30251 -0.95834 -0.31747 -0.19420 0.54281 0.35127 -0.46534 0.52309 -0.00913 0.60182 0.76363 0.66101 -0.29678 0.49110 -0.17574 0.00600 0.11738 0.67862 0.91439 -0.91908 1.04105 0.02255 -0.20552 0.24244 -0.21143 0.16084 -0.96701 0.09927 0.61698 -0.18124 -0.58657 0.15724 0.40388 0.43957 0.33557 -0.16894 -0.40391 0.04965 -0.92030 -1.01152 1.57497 2.09457 -0.46732 0.73978 0.04629 0.51374 -0.20097 -0.33052 0.15339 -0.80104 0.20109 2.04770 0.00464 0.17946 -0.12010 0.71088 0.08991 -0.39184 -0.75468 0.44231 0.62776 -0.02161 0.13744 -0.96269 0.06140 -0.02650 0.09056 -0.17454 0.16570 0.57549 -1.41795 0.70784 -1.91442 0.35968 2.17547 0.21486 1.43775 1.78435 1.04767 0.00953 0.64822 -1.93594 -0.50423 -0.07973 0.05764 -0.07566 -0.02421 -0.02353 0.06161 -0.01598 0.00268 0.06545 0.04464 0.04816 -0.00182 0.00820 -0.11833 -0.00447 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 1.15915 0.83108 0.82702 0.74381 0.97282 1.00477 1.13983 0.14437 0.19724 0.45064 1.15980 0.83024 0.88749 0.77305 0.92349 1.09232 0.89302 -0.04271 0.25654 0.28909 1.15977 0.83033 0.89270 0.73097 0.99226 1.08280 0.84857 -0.03465 0.20814 0.27905 1.17433 0.81398 0.76168 0.30450 0.84515 0.91629 0.83286 -0.10421 -0.01126 0.19703 1.17440 0.81397 0.77261 0.35080 0.91849 0.80614 0.82913 -0.10750 0.12462 0.21323 1.17434 0.81396 0.76350 0.38634 0.88517 0.89072 0.82658 -0.06295 0.08716 0.21856 1.17429 0.81386 0.75513 0.44273 0.90744 0.92140 0.80600 -0.11270 -0.17535 0.16604 1.17430 0.81412 0.74722 0.51930 0.90701 0.93663 0.80657 0.03043 0.18484 0.24855 1.17435 0.81406 0.75297 0.54150 0.91571 0.94417 0.77324 0.01445 0.18453 0.22737 1.17439 0.81414 0.75578 0.51290 0.93592 0.90969 0.77228 0.09569 0.00732 0.23191 1.17437 0.81415 0.75403 0.51114 0.93894 0.90621 0.77911 0.10815 0.00447 0.23677 1.17436 0.81401 0.75553 0.51961 0.93627 0.91306 0.77678 0.04356 0.16605 0.21757 1.17441 0.81398 0.76483 0.56727 0.87966 0.93676 0.76572 0.15578 0.18898 0.19952 1.17437 0.81412 0.75722 0.49699 0.92786 0.91865 0.78077 -0.00709 0.10763 0.22091 1.17442 0.81418 0.76927 0.49600 0.95607 0.86381 0.76482 0.15285 0.13946 0.20383 0.49794 0.19236 0.51900 0.24215 0.51471 0.22947 0.51815 0.25300 0.51829 0.25046 0.51857 0.23714 0.50948 0.21155 0.51644 0.24714 0.51538 0.23879 -0.9561 5.2017 -0.0928 5.2897 -78.9813 -79.7109 -90.9408 9.5898 3.7360 -1.0288 4.2297 3.5001 -7.7298 9.5898 3.7360 -1.0288 -28.2750 16.8742 -0.2445 -18.2871 37.7177 16.8006 4.5257 -0.8125 -0.1641 7.5390 -4111.1261 -579.1980 -152.2471 183.5791 69.7462 27.2541 -7.9272 -3.8689 1.5500 -853.8529 -863.6211 -132.9983 -26.9938 18.4322 0.2695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14849999999996 AuxInfo=1/0/N:10,11,14,12,8,9,15,13,7,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s2;s2s4;s5;s4;s6;s8;s9s10;s7;s3s7;s12;s3s14;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283593 0.000000 4.987135 4.291794 0.000000 1.400901 2.336519 6.039230 0.000000 1.409300 1.351321 3.768708 2.270658 0.000000 2.248930 1.407413 5.658981 1.439497 2.197488 0.000000 2.535386 2.496021 2.458540 3.680793 1.466005 3.623858 0.000000 2.576124 3.675281 7.430302 1.410081 3.664862 2.498125 5.035590 0.000000 3.593978 2.555343 6.825674 2.471105 3.586984 1.414853 4.971974 2.902930 0.000000 3.769247 4.204988 8.322018 2.400492 4.594741 2.815496 6.045002 1.411319 2.473937 0.000000 4.160032 3.776364 8.064173 2.792263 4.565616 2.419083 6.020049 2.478753 1.408862 1.427500 0.000000 3.031013 3.792544 2.841279 4.396242 2.542334 4.719756 1.420790 5.593510 6.123351 6.791422 7.013473 0.000000 3.808515 2.931775 1.360605 4.747295 2.493565 4.300074 1.426572 6.151637 5.471249 6.986728 6.703591 2.433846 0.000000 4.438550 4.939320 2.445774 5.792507 3.812997 6.010380 2.443300 7.003772 7.389346 8.191405 8.357138 1.410345 2.769516 0.000000 5.212223 5.097319 1.368754 6.451755 4.250929 6.361150 2.787407 7.773581 7.648079 8.829433 8.776174 2.430943 2.334294 1.413557 0.000000 1.017526 3.256932 5.267955 2.161072 2.172236 3.239779 2.852988 2.963756 4.538462 4.315347 4.943906 2.843595 4.256376 4.220670 5.227330 0.000000 2.950329 4.536113 7.937054 2.200114 4.254294 3.499326 5.485088 1.094996 3.997882 2.187280 3.473128 5.783866 6.732771 7.176325 8.106299 2.961928 0.000000 4.428755 2.868982 6.899470 3.465657 4.119670 2.181022 5.364212 3.996836 1.093928 3.473885 2.193019 6.641988 5.589062 7.807174 7.874810 5.419796 5.091800 0.000000 4.710871 5.299975 9.389496 3.399922 5.641959 3.910708 7.076821 2.168544 3.453450 1.095547 2.181585 7.741032 8.062042 9.149378 9.851656 5.125736 2.511024 4.365292 0.000000 5.253791 4.703423 8.988818 3.887158 5.600885 3.416543 7.040043 3.456495 2.169743 2.180080 1.095254 8.079636 7.631469 9.407821 9.768802 6.035962 4.359506 2.527276 2.491158 0.000000 2.755801 4.163969 3.937868 4.152399 2.815609 4.804000 2.201735 5.160120 6.214785 6.468450 6.910313 1.096814 3.445929 2.168718 3.424103 2.217802 5.157382 6.887154 7.328234 8.001635 0.000000 4.099671 2.581914 2.099044 4.750949 2.691132 3.985479 2.179550 6.152110 4.956871 6.785713 6.287182 3.427357 1.094144 3.863567 3.316444 4.753828 6.880975 4.884637 7.880053 7.122374 4.359760 0.000000 5.130438 5.923836 3.424844 6.523485 4.719773 6.904148 3.444301 7.632826 8.305341 8.896851 9.189065 2.184962 3.863222 1.094381 2.180280 4.720602 7.666288 8.790091 9.799736 10.260045 2.508931 4.957051 0.000000 6.296944 6.155079 2.093902 7.546561 5.344831 7.441415 3.882482 8.863196 8.709970 9.925105 9.858929 3.434497 3.307590 2.190023 1.095672 6.267578 9.173368 8.892695 10.946478 10.842192 4.343424 4.185769 2.529677 0.000000 2.2848496 0.2979732 0.2635968 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5325 LenP2D= 18349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.91D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.914832615032 -625.920528882766 -0.005696267734 -626.047607591786 -0.127078709020 -626.065644930958 -0.018037339172 -626.098751789739 -0.033106858781 -626.102175686124 -0.003423896385 -626.102367308374 -0.000191622250 -626.102394639289 -0.000027330915 -626.102397444614 -0.000002805325 -626.102314812067 0.000082632547 -626.102314774363 0.000000037704 -626.102314979962 -0.000000205599 -626.102315006116 -0.000000026153 -626.102315017809 -0.000000011693 -626.102315018057 -0.000000000248 -626.102315018103 -0.000000000046 -626.102315018107 -0.000000000004 -626.102315018 17 6.233825920199e+02 -3.168889789077e+03 1.062736782143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76152903e-01 2.04651945e+00 -3.64963146e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008531803 -0.027979513 0.008877168 0.003025553 -0.002391548 -0.001166661 0.004884609 -0.009589617 -0.002878527 0.004573939 -0.000207783 0.001206193 -0.010820946 0.007653679 -0.001886035 0.010125122 0.009162487 -0.002648949 -0.011250877 -0.008071746 -0.000924205 0.015876354 0.008543536 -0.002237274 0.014828395 -0.009853172 0.002636020 -0.016614669 -0.005727903 0.001174477 -0.016405697 0.004267677 -0.001167356 -0.002193642 0.007824447 0.000071702 -0.000004075 -0.005509180 -0.001095630 0.007647119 0.004884901 0.001215742 0.006376193 -0.001371956 -0.000850009 0.006483911 0.013434421 -0.004335112 -0.001782397 0.007008028 -0.001665132 -0.000362264 -0.003426102 0.000824638 -0.003121082 0.002223486 -0.000505503 -0.003317357 -0.002236733 0.000480618 -0.002470331 0.003305079 0.002047681 0.000743199 0.004483538 0.001196567 0.003012959 0.003218347 0.001396318 -0.000702214 0.000355628 0.000233269 0.027979513 0.007017424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -626.106554816961 -626.106670534125 -0.000115717164 -626.106671072476 -0.000000538351 -626.106656520059 0.000014552417 -626.106653800964 0.000002719095 -626.106657013809 -0.000003212845 -626.106657034338 -0.000000020529 -626.106657060127 -0.000000025789 -626.106657060557 -0.000000000430 -626.106657060659 -0.000000000103 -626.106657060672 -0.000000000012 -626.106657061 11 6.230433908112e+02 -3.161349750100e+03 1.059143937782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.065000 -14.006391 -13.997400 -9.984436 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0.515728 0.566178 0.582645 0.585143 0.589035 0.596928 0.607343 0.615892 0.617342 0.627124 0.642647 0.651278 0.660019 0.687561 0.694644 0.702020 0.772003 0.805520 0.823467 0.867509 0.894332 0.906705 0.911988 0.929320 0.936601 0.956197 0.981417 1.003518 1.014848 1.039578 1.088604 1.111105 1.128628 1.149269 1.157704 1.192454 1.239151 1.260829 1.290108 1.348503 1.440662 1.453528 1.472778 1.565859 22.273741 22.402040 22.471859 22.533453 22.563610 22.567360 22.602511 22.631780 22.654596 22.670119 22.718766 22.764344 31.482918 31.511805 31.585064 22.044318 22.046469 22.046241 15.954514 15.953848 15.955276 15.953734 15.954005 15.954799 15.953045 15.955027 15.955426 15.956612 15.954850 15.956537 1.789501 1.824382 2.071551 1.562255 1.682424 1.651574 1.665172 1.759746 1.655335 1.538980 1.534863 1.679917 1.636885 1.276032 1.192920 1.503140 1.456890 1.584943 1.118814 1.337158 1.382207 1.269862 1.497923 1.343564 1.072223 1.454273 1.477415 1.400329 1.082696 1.409883 1.289005 1.178572 1.904465 1.373179 1.909771 1.359145 1.571742 1.557415 1.491279 1.600756 1.878366 1.351587 1.257795 1.913444 1.223144 1.863131 1.319636 1.408268 1.204685 1.499790 1.297234 1.394396 1.495917 1.561105 1.514727 1.208804 1.831003 1.440143 1.207695 1.366556 1.358348 1.305140 1.349367 1.276689 1.456713 1.408590 1.311701 1.977777 1.445531 1.377719 1.342837 2.195234 1.817108 1.343627 1.610257 1.979528 1.938750 1.974692 1.465611 2.121511 1.509932 2.257196 1.493159 1.977255 2.087789 2.067752 2.018137 2.333808 1.503388 2.603360 2.463480 1.531805 2.841910 1.522843 2.082771 2.155667 2.846732 1.953062 2.402927 1.875652 2.347726 2.800293 2.048751 2.563359 2.458326 2.445011 2.072379 2.379658 2.441826 2.224444 2.172844 2.821920 2.828799 2.683967 2.741713 2.953033 2.791662 2.778105 2.895641 2.735094 2.924079 2.838413 2.784661 2.895418 2.687532 2.729466 2.629372 2.891543 2.697743 2.564651 2.795953 2.832276 2.867678 3.000046 3.598697 3.121467 3.590987 4.171034 57.409922 57.409594 57.410499 57.410596 57.401109 57.404232 57.402536 57.394608 57.395675 57.394058 57.385086 57.381594 80.071008 80.068847 80.068816 6.230433908112D+02 PT1351.800S 2018-01-25T21:32:17.000+01:00 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 23 24 N N N C C C C C C C C C C C C H H H H H H H H H -0.470720 -0.062327 0.010059 0.269646 0.104114 0.016627 0.301163 -0.368967 -0.342345 -0.210015 -0.227352 -0.316788 -0.446904 -0.191453 -0.334717 0.309694 0.238854 0.255812 0.228848 0.231242 0.244295 0.278974 0.236426 0.245836 0.00000 -9.94484 -9.94483 -9.94169 -9.94105 -9.93585 -9.92988 -9.92088 -9.91473 -9.91080 -9.90956 -0.94674 -0.87225 -0.81740 -0.77994 -0.75231 -0.71528 -0.68294 -0.67055 -0.60535 -0.58693 -0.57954 -0.55054 -0.54660 -0.50407 -0.47831 -0.46515 -0.44548 -0.43260 -0.40972 -0.40713 -0.40484 -0.39676 -0.38372 -0.37073 -0.36445 -0.33810 -0.32962 -0.32137 -0.31568 -0.28488 -0.27194 -0.25594 -0.22913 -0.21322 -0.20548 -0.20462 -0.09157 -0.06784 -0.03789 -0.02314 0.01158 0.02708 0.08942 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.06500 -14.00639 -13.99740 -9.98444 -9.95627 -9.94484 -9.94483 -9.94169 -9.94105 -9.93585 -9.92988 -9.92088 -9.91473 -9.91080 -9.90956 -0.94674 -0.87225 -0.81740 -0.77994 -0.75231 -0.71528 -0.68294 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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 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S|24 H 1S|2S 1.15914 0.83108 0.82613 0.74517 0.97462 0.99405 1.15229 0.13538 0.18111 0.46696 1.15980 0.83022 0.88703 0.77860 0.92366 1.10217 0.88205 -0.04038 0.25215 0.29582 1.15981 0.83028 0.89454 0.74897 0.98178 1.11938 0.80723 -0.03732 0.20363 0.28774 1.17433 0.81396 0.76223 0.30708 0.84517 0.92155 0.82789 -0.11194 -0.02108 0.20827 1.17438 0.81397 0.77258 0.33680 0.91721 0.81203 0.82931 -0.11021 0.13302 0.21129 1.17434 0.81395 0.76353 0.39102 0.88405 0.89529 0.82085 -0.06585 0.08056 0.22641 1.17432 0.81388 0.75337 0.46547 0.90044 0.93202 0.78662 -0.09595 -0.27060 0.22267 1.17433 0.81416 0.74541 0.53817 0.89796 0.93702 0.79664 0.02588 0.17967 0.25677 1.17438 0.81408 0.75252 0.55703 0.90824 0.94929 0.75713 0.00993 0.18306 0.23403 1.17442 0.81417 0.75572 0.52659 0.92755 0.91191 0.75860 0.09774 -0.00517 0.25002 1.17441 0.81418 0.75380 0.52439 0.93042 0.90840 0.76653 0.10618 -0.00418 0.25570 1.17438 0.81403 0.75393 0.52755 0.92860 0.92750 0.75423 0.03073 0.12306 0.24570 1.17441 0.81398 0.76462 0.57468 0.88046 0.96583 0.73282 0.14304 0.19641 0.19957 1.17440 0.81413 0.75615 0.51267 0.92076 0.93725 0.75547 -0.00084 0.08379 0.24273 1.17444 0.81418 0.76925 0.50235 0.95314 0.87630 0.74641 0.15336 0.12883 0.22189 0.49186 0.19877 0.51424 0.25091 0.51256 0.23458 0.51549 0.25831 0.51542 0.25622 0.51802 0.27494 0.51120 0.19835 0.51348 0.25457 0.51567 0.23883 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 23 24 N N N C C C C C C C C C C C C H H H H H H H H H -0.465912 -0.071131 0.003952 0.272522 0.109619 0.015855 0.317772 -0.366006 -0.339688 -0.211531 -0.229833 -0.279708 -0.445820 -0.196502 -0.340162 0.309366 0.234857 0.252863 0.226198 0.228352 0.207042 0.290450 0.231951 0.245495 0.00000 -4.28482544e-01 2.13342964e+00 1.31130842e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0891 5.4226 0.0033 5.5309 -78.6837 -78.9343 -92.2903 10.2084 0.1903 0.2174 4.6190 4.3685 -8.9875 10.2084 0.1903 0.2174 -27.7457 23.0730 -2.1238 -21.1841 41.6103 -1.0387 5.9484 -3.4865 -0.8479 0.5924 -4135.4186 -618.6620 -100.6436 199.2484 -19.2723 45.3720 0.2895 -32.4398 -1.2651 -867.1102 -873.7065 -144.9415 3.1750 -9.3808 -6.5148 0 -626.1066571 8.509E-9 3.962E-5 3.4341413,3.2478644,-6.6820057,7.5897307,0.141477,0.1616242 C01 [X(C12H9N3)] -0.4284825 2.1334296 0.0013113 @ 0.000017042 0.000006052 0.000034171 0.000030197 -0.000084881 0.000042033 0.000052367 -0.000003086 -0.000023520 -0.000034781 0.000044071 0.000001448 -0.000050543 0.000100215 -0.000048555 -0.000076487 -0.000017626 -0.000030249 0.000041459 -0.000057975 -0.000009226 0.000109779 0.000012296 0.000007231 0.000102867 -0.000012580 -0.000005464 -0.000047335 -0.000114006 -0.000001590 -0.000050937 0.000097813 0.000000163 0.000027665 0.000016108 0.000008514 -0.000077239 0.000042680 0.000038874 -0.000051574 0.000009696 -0.000007351 -0.000005312 -0.000008714 0.000029137 0.000015084 -0.000011793 -0.000011455 -0.000027062 -0.000010388 0.000002462 -0.000017200 0.000003438 0.000000706 0.000015181 0.000021391 -0.000001474 0.000014140 -0.000017260 0.000000990 -0.000004084 -0.000004302 0.000001022 0.000008296 -0.000006576 -0.000013072 0.000007526 -0.000006228 -0.000005508 0.000000952 0.000001656 -0.000009286 186.14849999999996 AuxInfo=1/0/N:10,11,14,12,8,9,15,13,7,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s2;s2s4;s5;s4;s6;s8;s9s10;s7;s3s7;s12;s3s14;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247635 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:10,11,14,12,8,9,15,13,7,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s2;s2s4;s5;s4;s6;s8;s9s10;s7;s3s7;s12;s3s14;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26755.inp" -scrdir="/scratch/" chk=000247635-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 000247635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 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 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| 0.000111 0.000040 0.002979 0.000802 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.335694e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.0557787985 168 396 168 51 51 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 24 24 24 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 0 0 186.14849999999996 AuxInfo=1/0/N:10,11,14,12,8,9,15,13,7,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s2;s2s4;s5;s4;s6;s8;s9s10;s7;s3s7;s12;s3s14;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283593 0.000000 4.987135 4.291794 0.000000 1.400901 2.336520 6.039230 0.000000 1.409300 1.351321 3.768708 2.270658 0.000000 2.248929 1.407413 5.658982 1.439497 2.197488 0.000000 2.535386 2.496022 2.458541 3.680793 1.466005 3.623858 0.000000 2.576124 3.675281 7.430302 1.410080 3.664861 2.498124 5.035590 0.000000 3.593978 2.555343 6.825674 2.471105 3.586984 1.414853 4.971974 2.902930 0.000000 3.769247 4.204988 8.322018 2.400492 4.594740 2.815496 6.045001 1.411319 2.473937 0.000000 4.160032 3.776364 8.064174 2.792264 4.565617 2.419084 6.020050 2.478753 1.408862 1.427501 0.000000 3.031012 3.792544 2.841278 4.396242 2.542334 4.719755 1.420790 5.593509 6.123350 6.791421 7.013473 0.000000 3.808514 2.931775 1.360605 4.747295 2.493564 4.300074 1.426572 6.151637 5.471249 6.986727 6.703591 2.433846 0.000000 4.438550 4.939320 2.445773 5.792507 3.812998 6.010380 2.443300 7.003772 7.389346 8.191405 8.357139 1.410346 2.769516 0.000000 5.212223 5.097319 1.368753 6.451756 4.250930 6.361150 2.787408 7.773581 7.648079 8.829433 8.776174 2.430944 2.334294 1.413556 0.000000 1.017526 3.256932 5.267955 2.161072 2.172236 3.239778 2.852988 2.963756 4.538462 4.315347 4.943906 2.843594 4.256376 4.220670 5.227330 0.000000 2.950330 4.536114 7.937055 2.200114 4.254295 3.499326 5.485088 1.094997 3.997882 2.187280 3.473128 5.783866 6.732771 7.176326 8.106300 2.961928 0.000000 4.428754 2.868982 6.899470 3.465657 4.119669 2.181022 5.364212 3.996835 1.093928 3.473885 2.193019 6.641987 5.589061 7.807174 7.874810 5.419796 5.091800 0.000000 4.710872 5.299975 9.389497 3.399922 5.641960 3.910708 7.076821 2.168544 3.453450 1.095547 2.181585 7.741032 8.062042 9.149378 9.851656 5.125736 2.511024 4.365292 0.000000 5.253791 4.703423 8.988818 3.887159 5.600884 3.416543 7.040043 3.456495 2.169742 2.180080 1.095253 8.079636 7.631469 9.407822 9.768802 6.035962 4.359506 2.527276 2.491158 0.000000 2.755802 4.163969 3.937868 4.152399 2.815609 4.804000 2.201735 5.160120 6.214785 6.468450 6.910314 1.096814 3.445930 2.168718 3.424103 2.217802 5.157383 6.887154 7.328235 8.001635 0.000000 4.099670 2.581914 2.099045 4.750948 2.691131 3.985479 2.179550 6.152109 4.956871 6.785712 6.287182 3.427357 1.094144 3.863567 3.316444 4.753827 6.880975 4.884636 7.880053 7.122374 4.359760 0.000000 5.130438 5.923836 3.424844 6.523484 4.719773 6.904148 3.444301 7.632825 8.305341 8.896850 9.189065 2.184963 3.863222 1.094381 2.180281 4.720601 7.666288 8.790090 9.799736 10.260045 2.508930 4.957051 0.000000 6.296944 6.155079 2.093902 7.546561 5.344832 7.441415 3.882482 8.863195 8.709970 9.925105 9.858930 3.434497 3.307591 2.190022 1.095672 6.267578 9.173368 8.892695 10.946479 10.842192 4.343424 4.185770 2.529677 0.000000 C12H9N3 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 0 0 186.14849999999996 AuxInfo=1/0/N:10,11,14,12,8,9,15,13,7,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.2/rA:24NN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s1s2;s2s4;s5;s4;s6;s8;s9s10;s7;s3s7;s12;s3s14;s1;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2848502 0.2979732 0.2635968 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= 5886 NPrTT= 30723 LenC2= 5325 LenP2D= 18349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.91D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -625.929218427699 -625.932049969990 -0.002831542291 -626.053115165040 -0.121065195050 -626.073578651856 -0.020463486816 -626.102827070913 -0.029248419056 -626.106437610978 -0.003610540065 -626.106640503254 -0.000202892276 -626.106666627464 -0.000026124209 -626.106669600851 -0.000002973388 -626.106656346262 0.000013254589 -626.106656355962 -0.000000009700 -626.106656548764 -0.000000192802 -626.106656590457 -0.000000041693 -626.106656603440 -0.000000012983 -626.106656603754 -0.000000000314 -626.106656603790 -0.000000000036 -626.106656603798 -0.000000000008 -626.106656604 17 6.230433911503e+02 -3.161349764639e+03 1.059143938086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190913. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.96D-15 1.33D-09 XBig12= 8.57D+02 2.37D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.96D-15 1.33D-09 XBig12= 1.06D+02 1.86D+00. 72 vectors produced by pass 2 Test12= 7.96D-15 1.33D-09 XBig12= 8.78D-01 1.12D-01. 72 vectors produced by pass 3 Test12= 7.96D-15 1.33D-09 XBig12= 6.99D-04 3.35D-03. 64 vectors produced by pass 4 Test12= 7.96D-15 1.33D-09 XBig12= 1.46D-07 3.77D-05. 14 vectors produced by pass 5 Test12= 7.96D-15 1.33D-09 XBig12= 8.07D-12 2.90D-07. 2 vectors produced by pass 6 Test12= 7.96D-15 1.33D-09 XBig12= 1.67D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.704 5.630 143.087 -0.002 0.001 57.001 544.696 15.460 337.622 -0.001 0.005 85.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1042.800S 2018-01-25T21:36:53.000+01:00 -14.06500 -14.00639 -13.99740 -9.98444 -9.95627 -9.94484 -9.94483 -9.94169 -9.94105 -9.93585 -9.92988 -9.92088 -9.91473 -9.91080 -9.90956 -0.94674 -0.87225 -0.81740 -0.77994 -0.75231 -0.71528 -0.68294 -0.67055 -0.60535 -0.58693 -0.57954 -0.55054 -0.54660 -0.50407 -0.47831 -0.46515 -0.44548 -0.43260 -0.40972 -0.40713 -0.40484 -0.39676 -0.38372 -0.37073 -0.36445 -0.33810 -0.32962 -0.32137 -0.31568 -0.28488 -0.27194 -0.25594 -0.22913 -0.21322 -0.20548 -0.20462 -0.09157 -0.06784 -0.03789 -0.02314 0.01158 0.02708 0.08942 0.09193 0.09692 0.10740 0.11835 0.11916 0.12919 0.13815 0.14439 0.14882 0.16080 0.17329 0.17858 0.18980 0.20287 0.21247 0.22241 0.23077 0.23934 0.24600 0.24824 0.26872 0.27457 0.27884 0.29670 0.30269 0.31149 0.31521 0.32720 0.32909 0.33584 0.33979 0.34645 0.35864 0.36800 0.37368 0.37497 0.37654 0.38116 0.39127 0.39880 0.39901 0.40762 0.41935 0.42720 0.42950 0.42990 0.44243 0.46819 0.47951 0.49232 0.49810 0.51573 0.56618 0.58265 0.58514 0.58904 0.59693 0.60734 0.61589 0.61734 0.62712 0.64265 0.65128 0.66002 0.68756 0.69464 0.70202 0.77200 0.80552 0.82347 0.86751 0.89433 0.90671 0.91199 0.92932 0.93660 0.95620 0.98142 1.00352 1.01485 1.03958 1.08860 1.11111 1.12863 1.14927 1.15770 1.19245 1.23915 1.26083 1.29011 1.34850 1.44066 1.45353 1.47278 1.56586 22.27374 22.40204 22.47186 22.53345 22.56361 22.56736 22.60251 22.63178 22.65460 22.67012 22.71877 22.76434 31.48292 31.51180 31.58506 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 23 24 N N N C C C C C C C C C C C C H H H H H H H H H -0.465906 -0.071130 0.003951 0.272521 0.109614 0.015849 0.317772 -0.366000 -0.339687 -0.211531 -0.229832 -0.279706 -0.445819 -0.196508 -0.340161 0.309365 0.234856 0.252864 0.226198 0.228352 0.207041 0.290450 0.231951 0.245495 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N N C C C C C C C C C C C C -0.156541 -0.071130 0.003951 0.272521 0.109614 0.015849 0.317772 -0.131144 -0.086823 0.014667 -0.001480 -0.072666 -0.155368 0.035443 -0.094666 0.00000 -4.20785698e-01 2.13495851e+00 9.23358350e-04 2.88704293e+02 5.62959254e+00 1.43087483e+02 -2.34205815e-03 9.31593494e-04 5.70012454e+01 -9.0402 -7.2173 -1.6969 -0.0009 -0.0006 -0.0003 20.9012 64.6484 105.1417 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 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|A|A|A|A|A|A 20.2131 64.6448 105.1417 176.4830 250.2545 286.2063 303.2215 322.9564 387.1109 426.6231 494.0422 517.0847 558.4798 573.0552 587.4491 608.0147 616.9165 698.7584 699.3946 714.0297 755.0733 768.6185 799.9874 811.4197 858.2937 882.5455 915.0175 924.2448 938.7693 954.2620 978.4957 979.0208 994.1923 1005.4581 1021.8159 1070.6301 1112.4259 1126.3965 1160.8073 1199.4709 1218.1814 1244.7938 1260.2967 1302.7988 1309.6249 1319.5547 1345.3234 1410.8564 1417.9523 1425.2894 1447.9969 1477.9579 1520.0682 1553.7284 1586.4953 1598.5601 1632.0219 3119.9019 3131.9289 3137.7176 3144.5881 3159.4619 3160.4753 3168.3280 3173.9301 3604.5568 4.2858 5.5412 5.1801 4.4709 4.2745 7.1453 4.4530 5.0044 3.0919 3.0143 4.5506 5.1980 7.6948 2.0650 1.5721 7.2013 7.0745 5.0830 6.9571 1.8799 1.3938 3.4588 5.1683 1.8587 1.4950 6.5047 1.3622 8.4588 1.3804 1.4628 1.4049 1.3202 3.7328 2.1621 4.3842 2.1801 1.6086 1.7215 1.1405 1.2931 2.6668 1.7001 2.5695 3.9902 4.3623 1.8077 1.6446 2.7732 2.7614 2.6026 2.5493 3.2908 5.2567 5.6049 5.8734 6.6749 7.3792 1.0890 1.0856 1.0899 1.0906 1.0959 1.0926 1.0997 1.0991 1.0808 0.0010 0.0136 0.0337 0.0820 0.1577 0.3449 0.2412 0.3075 0.2730 0.3232 0.6544 0.8189 1.4140 0.3995 0.3196 1.5685 1.5864 1.4623 2.0050 0.5647 0.4682 1.2039 1.9488 0.7210 0.6489 2.9851 0.6720 4.2573 0.7168 0.7848 0.7925 0.7456 2.1738 1.2878 2.6970 1.4723 1.1728 1.2869 0.9055 1.0961 2.3316 1.5521 2.4046 3.9902 4.4082 1.8545 1.7537 3.2524 3.2711 3.1151 3.1492 4.2352 7.1564 7.9721 8.7100 10.0497 11.5801 6.2456 6.2742 6.3224 6.3538 6.4451 6.4303 6.5038 6.5236 8.2735 0.0914 0.4057 0.0540 1.1232 6.7705 0.0587 0.2587 2.5462 3.3375 11.9715 1.6475 8.2395 1.9672 24.4053 47.6962 1.1504 2.8850 2.0313 0.5571 52.6071 123.5488 7.8851 4.1250 32.9273 0.0547 1.5173 0.4450 2.0138 4.3251 5.1205 0.0214 0.0258 8.1764 7.8395 1.8263 0.9596 9.2193 6.5561 0.9718 10.2817 3.6245 9.2427 24.2046 5.8874 5.9980 13.7798 42.1242 3.8828 28.3966 48.7816 26.4772 1.1651 4.0472 6.1528 1.1901 10.8584 1.8246 15.7151 0.1117 12.7722 10.7838 25.0322 8.3940 25.6271 21.9906 29.3338 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 -0.22 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 0.00 0.27 0.00 0.00 0.29 0.00 0.00 -0.29 0.00 0.00 0.16 0.00 0.00 -0.14 0.00 0.00 -0.43 0.00 0.00 0.34 0.00 0.00 -0.35 0.00 0.00 0.05 0.00 0.00 0.21 0.00 0.00 0.20 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 0.23 0.00 0.00 0.10 0.00 0.00 0.16 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.17 0.00 0.00 -0.25 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.36 0.00 0.00 -0.36 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 -0.27 0.00 0.00 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