Gaussian 09 GINC-KIMIK2080 CBGUSER 000269202 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,11,10,13,12,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26OOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s3s6;s7;s8s10;s4;s9s12;s1;s2;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25742.inp" -scrdir="/scratch/" chk=000269202.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269202 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 14 14 14 15 15 15 7 14 8 15 9 5 12 16 6 7 8 9 10 11 13 11 17 18 13 19 20 21 22 23 24 25 26 1.396 1.4528 1.3565 1.4501 1.2207 1.4061 1.3974 1.0232 1.4239 1.4177 1.4197 1.4816 1.3951 1.4204 1.4717 1.3857 1.0906 1.0899 1.3512 1.0957 1.0891 1.0923 1.0932 1.0958 1.0963 1.0917 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 7 8 5 5 12 4 4 6 5 5 8 1 1 5 2 2 6 3 3 6 7 7 11 8 8 10 4 4 13 9 9 12 1 1 1 21 21 22 2 2 2 24 24 25 1 2 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 14 14 14 15 15 15 15 15 15 14 15 12 16 16 6 7 7 8 9 9 5 10 10 6 11 11 6 13 13 11 17 17 10 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 113.5304 123.3697 120.771 117.76 121.3805 121.5187 117.2094 121.2703 116.0594 117.5222 126.302 116.7895 122.0239 120.9929 130.4616 107.8666 121.6643 124.0521 119.7733 116.1499 118.9086 119.9415 121.147 120.7365 118.13 121.131 120.4403 116.0448 123.5148 122.5344 115.2485 122.1791 110.4051 110.1782 102.1979 111.1326 111.6907 110.9086 101.2529 111.3804 108.9494 111.9692 111.9017 110.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 15 15 8 8 8 12 12 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 9 9 5 5 8 8 1 1 5 5 2 2 6 6 3 3 6 6 7 7 17 17 4 4 19 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 7 7 14 14 14 8 8 15 15 15 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13 5 10 21 22 23 6 11 24 25 26 6 7 6 7 13 19 13 19 8 9 8 9 1 10 1 10 2 11 2 11 3 13 3 13 11 17 11 17 10 18 10 18 12 20 12 20 8 18 8 18 9 20 9 20 -111.2791 73.7336 59.876 -63.253 178.814 10.7127 -168.2776 161.8788 42.7007 -80.0587 0.4188 -179.1186 177.0436 -2.4938 2.6438 -177.4903 -173.8577 6.0082 175.6655 -8.0084 -4.8158 171.5103 4.2585 179.3009 -175.2801 -0.2377 -171.8439 7.0269 12.1994 -168.9297 -166.036 12.1428 9.868 -171.9531 178.0929 -2.518 3.3134 -177.2975 174.8485 -4.5779 -4.2489 176.3247 168.5151 -9.2872 -9.7466 172.4511 -1.1226 178.2864 179.4959 -1.0951 2.3471 179.9985 -177.5084 0.143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5896 LenP2D= 20240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.10D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00444 0.00825 0.01399 0.01515 0.01617 0.01685 0.01729 0.01865 0.01948 0.02038 0.02068 0.02094 0.02193 0.02256 0.02334 0.02502 0.03597 0.04497 0.09693 0.10043 0.10617 0.10802 0.14991 0.15558 0.15913 0.15997 0.16001 0.16024 0.16033 0.16109 0.16155 0.16475 0.16827 0.21970 0.22436 0.23205 0.23869 0.24693 0.24876 0.24920 0.25113 0.25824 0.30453 0.32677 0.33757 0.33971 0.34159 0.34182 0.34293 0.34383 0.34652 0.34824 0.34909 0.34927 0.35423 0.37321 0.38040 0.38659 0.39023 0.41134 0.43143 0.43418 0.43798 0.44329 0.45326 0.47199 0.47819 0.51427 0.53896 0.67118 0.85037 RFO step: Lambda=-1.04216631D-07. 1 2 3 0.00144094 0.00000192 0.00000000 0.00000115 0.00000045 0.00000045 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 R27 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 A42 A43 A44 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 2.66875 2.76632 2.64671 2.79663 2.42413 2.64173 2.60468 1.93301 2.71176 2.69756 2.73146 2.83386 2.64483 2.66470 2.77051 2.67493 2.06680 2.06654 2.60397 2.06618 2.06436 2.09141 2.09143 2.07825 2.08070 2.09328 2.08206 2.04636 2.07995 2.12455 2.02613 2.13220 2.11415 2.03474 2.13415 2.03389 2.06139 2.18575 1.98548 2.20572 2.09195 2.19734 1.98711 2.09673 2.16310 2.09980 2.02018 2.07599 2.11874 2.08835 2.13280 2.04566 2.10471 2.10472 2.03225 2.14619 2.13887 2.04028 2.10393 1.93686 1.93620 1.84066 1.91581 1.91644 1.91665 1.82295 1.92089 1.91711 1.91809 1.93220 1.94866 3.12696 -0.00513 1.07332 -1.06135 -3.13555 1.06145 -2.14860 2.94222 0.88413 -1.26821 0.03375 -3.09013 -3.13375 0.02556 0.00690 3.14081 -3.10721 0.02670 3.13389 -0.07454 -0.02645 3.04831 -0.01753 3.11524 -3.14118 -0.00841 3.11073 0.04154 0.04132 -3.02787 -3.05215 0.07421 0.01623 -3.14060 -3.12328 0.00247 0.02834 -3.12909 -3.10076 0.04594 -0.02328 3.12342 3.08911 -0.03636 -0.03784 3.11987 -0.01283 3.12348 -3.13886 -0.00255 -0.00293 3.12197 -3.13632 -0.01142 -0.00003 -0.00004 0.00011 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00026 -0.00020 0.00031 0.00007 -0.00008 -0.00009 0.00010 0.00001 -0.00013 0.00013 -0.00015 0.00000 -0.00001 -0.00021 -0.00004 0.00004 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00005 0.00002 -0.00003 0.00006 -0.00013 -0.00008 0.00003 -0.00020 0.00003 0.00011 -0.00016 -0.00001 0.00006 -0.00005 -0.00002 0.00004 -0.00001 0.00006 -0.00004 -0.00002 -0.00023 0.00004 0.00018 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00012 0.00015 -0.00003 -0.00005 -0.00004 0.00009 0.00001 -0.00011 0.00010 0.00011 0.00002 0.00005 -0.00015 -0.00028 0.00025 -0.00004 0.00012 -0.00003 0.00017 0.00012 -0.00031 0.00080 0.00108 -0.00165 -0.00155 -0.00189 0.00047 0.00049 -0.00099 -0.00122 -0.00089 -0.00001 -0.00006 -0.00048 -0.00053 -0.00016 -0.00017 0.00033 0.00032 0.00013 0.00029 0.00019 0.00035 0.00001 -0.00025 -0.00005 -0.00030 0.00001 -0.00001 -0.00017 -0.00019 -0.00019 -0.00040 -0.00001 -0.00022 -0.00005 0.00065 0.00024 0.00094 -0.00004 -0.00009 -0.00004 -0.00009 0.00005 0.00005 0.00026 0.00025 -0.00007 -0.00003 -0.00076 -0.00071 0.00002 0.00002 0.00004 0.00004 -0.00003 -0.00006 0.00019 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00007 0.00009 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00008 0.00011 0.00009 0.00011 -0.00042 -0.00005 0.00002 0.00004 0.00005 -0.00006 0.00001 -0.00002 0.00005 0.00000 -0.00005 0.00004 0.00000 -0.00017 0.00011 0.00007 0.00009 -0.00001 -0.00007 0.00002 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00002 -0.00004 0.00002 0.00006 -0.00002 -0.00003 -0.00003 0.00009 0.00002 -0.00003 0.00006 -0.00011 0.00003 0.00009 -0.00008 0.00001 0.00011 -0.00015 0.00102 0.00090 -0.00014 -0.00014 -0.00006 0.00207 0.00210 -0.00120 -0.00128 -0.00110 0.00016 0.00014 0.00022 0.00019 -0.00040 -0.00010 -0.00046 -0.00016 0.00012 0.00049 0.00015 0.00051 0.00006 0.00017 0.00003 0.00014 -0.00031 -0.00034 -0.00071 -0.00074 -0.00137 -0.00087 -0.00097 -0.00047 -0.00011 -0.00028 -0.00023 -0.00040 0.00025 0.00025 0.00026 0.00026 0.00116 0.00072 0.00068 0.00023 0.00003 0.00003 0.00020 0.00020 -0.00005 0.00041 -0.00037 0.00009 -0.00028 -0.00026 0.00049 0.00004 -0.00014 -0.00010 0.00010 0.00000 -0.00011 0.00015 -0.00018 0.00002 -0.00004 -0.00021 0.00003 0.00013 0.00001 -0.00003 -0.00005 -0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00014 -0.00062 -0.00002 0.00013 -0.00012 0.00005 -0.00001 -0.00004 -0.00004 0.00008 -0.00001 0.00001 0.00000 -0.00002 -0.00040 0.00015 0.00025 0.00008 -0.00001 -0.00007 0.00004 -0.00003 -0.00001 -0.00018 0.00022 -0.00004 -0.00003 -0.00008 0.00011 0.00007 -0.00013 0.00007 0.00008 0.00011 0.00007 -0.00018 -0.00022 0.00015 -0.00001 0.00021 -0.00011 0.00018 0.00022 -0.00046 0.00182 0.00198 -0.00178 -0.00169 -0.00196 0.00254 0.00259 -0.00219 -0.00250 -0.00199 0.00016 0.00008 -0.00026 -0.00034 -0.00056 -0.00028 -0.00012 0.00016 0.00025 0.00078 0.00034 0.00086 0.00006 -0.00009 -0.00002 -0.00017 -0.00031 -0.00036 -0.00088 -0.00093 -0.00156 -0.00127 -0.00098 -0.00070 -0.00016 0.00037 0.00001 0.00054 0.00020 0.00016 0.00022 0.00017 0.00121 0.00077 0.00094 0.00049 -0.00004 0.00001 -0.00056 -0.00051 -0.00003 0.00043 -0.00033 0.00013 2.66847 2.76605 2.64721 2.79667 2.42400 2.64163 2.60478 1.93301 2.71165 2.69771 2.73129 2.83388 2.64479 2.66449 2.77055 2.67506 2.06681 2.06651 2.60392 2.06617 2.06437 2.09148 2.09143 2.07823 2.08069 2.09325 2.08206 2.04650 2.07932 2.12453 2.02626 2.13208 2.11420 2.03473 2.13411 2.03384 2.06147 2.18574 1.98549 2.20573 2.09193 2.19694 1.98726 2.09698 2.16318 2.09980 2.02011 2.07603 2.11871 2.08835 2.13262 2.04588 2.10467 2.10469 2.03217 2.14630 2.13893 2.04015 2.10400 1.93694 1.93630 1.84072 1.91563 1.91623 1.91680 1.82294 1.92110 1.91700 1.91827 1.93242 1.94820 3.12878 -0.00315 1.07154 -1.06304 -3.13751 1.06399 -2.14601 2.94003 0.88163 -1.27019 0.03390 -3.09005 -3.13401 0.02522 0.00634 3.14053 -3.10733 0.02686 3.13414 -0.07376 -0.02611 3.04918 -0.01746 3.11516 -3.14120 -0.00858 3.11042 0.04118 0.04044 -3.02880 -3.05371 0.07294 0.01525 -3.14129 -3.12344 0.00284 0.02835 -3.12855 -3.10056 0.04610 -0.02306 3.12360 3.09032 -0.03560 -0.03690 3.12036 -0.01287 3.12349 -3.13943 -0.00307 -0.00296 3.12240 -3.13665 -0.01129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.005681 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.295688e-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 R23 R24 R25 R26 R27 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 10 10 11 12 12 13 14 14 14 15 15 15 7 14 8 15 9 5 12 16 6 7 8 9 10 11 13 11 17 18 13 19 20 21 22 23 24 25 26 1.4122 1.4639 1.4006 1.4799 1.2828 1.3979 1.3783 1.0229 1.435 1.4275 1.4454 1.4996 1.3996 1.4101 1.4661 1.4155 1.0937 1.0936 1.378 1.0934 1.0924 1.1067 1.1067 1.0998 1.1011 1.1077 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A42 A43 A44 7 8 5 5 12 4 4 6 5 5 8 1 1 5 2 2 6 3 3 6 7 7 11 8 8 10 4 4 13 9 9 12 1 1 1 21 21 22 2 2 2 24 24 25 1 2 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 14 14 14 15 15 15 15 15 15 14 15 12 16 16 6 7 7 8 9 9 5 10 10 6 11 11 6 13 13 11 17 17 10 18 18 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.2476 119.1722 121.7276 116.0887 122.1663 121.1321 116.5819 122.2778 116.5331 118.1089 125.2343 113.7596 126.3786 119.8596 125.8982 113.853 120.1338 123.9366 120.3099 115.7478 118.9452 121.3947 119.6539 122.2006 117.2078 120.5909 120.5914 116.4392 122.9678 122.5479 116.8992 120.5464 110.9737 110.9358 105.4618 109.7676 109.8041 109.8159 104.4474 110.0589 109.8422 109.8984 110.707 111.6498 -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 = 0.0|-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 14 14 7 7 7 15 15 8 8 8 12 12 16 16 5 5 16 16 4 4 7 7 4 4 6 6 5 5 9 9 5 5 8 8 1 1 5 5 2 2 6 6 3 3 6 6 7 7 17 17 4 4 19 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 7 7 14 14 14 8 8 15 15 15 5 5 5 5 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 5 10 21 22 23 6 11 24 25 26 6 7 6 7 13 19 13 19 8 9 8 9 1 10 1 10 2 11 2 11 3 13 3 13 11 17 11 17 10 18 10 18 12 20 12 20 8 18 8 18 9 20 9 179.1614 -0.294 61.4968 -60.8108 -179.6541 60.8164 -123.106 168.5766 50.6567 -72.6628 1.9336 -177.0513 -179.5509 1.4643 0.3952 179.955 -178.0299 1.53 179.5586 -4.2707 -1.5152 174.6555 -1.0042 178.4902 -179.9765 -0.482 178.2318 2.38 2.3675 -173.4843 -174.8751 4.252 0.9299 -179.943 -178.9507 0.1416 1.624 -179.2836 -177.6606 2.6325 -1.3341 178.959 176.993 -2.0833 -2.1681 178.7556 -0.7352 178.9621 -179.8437 -0.1464 -0.1677 178.8758 -179.6979 -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 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,11,10,13,12,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26OOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s3s6;s7;s8s10;s4;s9s12;s1;s2;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511759 0.000000 5.986380 3.103744 0.000000 2.691427 4.961677 4.060403 0.000000 2.396387 3.724737 3.614698 1.406072 0.000000 3.717377 2.520929 2.389689 2.469383 1.423903 0.000000 1.395962 4.115973 4.832531 2.410384 1.417728 2.476525 0.000000 4.180114 1.356528 3.014237 3.722205 2.412263 1.419664 2.786159 0.000000 4.868685 3.190001 1.220674 2.851334 2.484431 1.481611 3.799373 2.588668 0.000000 2.441358 3.553135 5.152330 3.702338 2.448059 2.875282 1.395053 2.439188 4.345983 0.000000 3.689310 2.244982 4.403860 4.199691 2.795846 2.479917 2.394876 1.420384 3.870033 1.385723 0.000000 4.086141 5.309681 3.556890 1.397373 2.437235 2.865406 3.705024 4.278452 2.476020 4.882146 5.103174 0.000000 4.946176 4.615943 2.332426 2.385703 2.802169 2.506625 4.216527 3.856519 1.471730 5.127812 4.978149 1.351195 0.000000 1.452836 6.234744 6.953950 3.584870 3.381954 4.638346 2.383028 4.980858 5.816358 3.109004 4.368103 4.920740 5.837615 0.000000 6.560336 1.450055 2.555972 5.469109 4.468193 3.085567 5.185065 2.471178 3.091329 4.860339 3.634226 5.456587 4.476303 7.272879 0.000000 2.267356 5.801376 5.073691 1.023232 2.089086 3.374888 2.556160 4.501011 3.869704 3.948455 4.727112 2.118665 3.313727 3.062017 6.419099 0.000000 2.690622 4.405144 6.224641 4.566797 3.433720 3.965234 2.157391 3.435169 5.432992 1.090601 2.161713 5.832438 6.177321 3.086624 5.780056 4.628544 0.000000 4.594833 2.375134 5.078448 5.289431 3.885129 3.446944 3.394474 2.159875 4.736112 2.160944 1.089881 6.165686 5.951135 5.153140 3.807945 5.802578 2.513348 0.000000 4.639329 6.399102 4.478839 2.120802 3.399090 3.958029 4.531100 5.367095 3.491247 5.801862 6.140512 1.095717 2.158999 5.359363 6.490546 2.415794 6.687416 7.214513 0.000000 6.009492 5.295538 2.548911 3.389365 3.890353 3.470030 5.305478 4.730399 2.172479 6.189499 5.947561 2.139968 1.089143 6.873702 4.883899 4.241991 7.248705 6.871590 2.536254 0.000000 2.100142 6.146863 6.687677 3.350435 3.295390 4.478779 2.662317 4.939637 5.534676 3.499513 4.553823 4.544650 5.450837 1.092349 7.027507 2.922301 3.702265 5.387894 4.937783 6.432653 0.000000 2.097943 6.165434 7.362690 4.413125 3.907149 4.983856 2.684717 5.018118 6.304179 2.891224 4.146485 5.764504 6.540638 1.093153 7.318691 4.029913 2.549617 4.740130 6.310161 7.600720 1.802562 0.000000 1.996068 7.252001 7.778937 4.109643 4.175308 5.521855 3.248316 5.965586 6.609496 4.039918 5.355232 5.401373 6.465662 1.095809 8.283582 3.357990 3.905928 6.134313 5.660847 7.467243 1.810758 1.802993 0.000000 7.382315 1.981161 3.599008 6.489618 5.424188 4.088423 5.993554 3.250189 4.184767 5.478502 4.160794 6.525483 5.552836 8.003591 1.096314 7.414623 6.288991 4.060068 7.556039 5.920642 7.762847 7.930658 9.048530 0.000000 6.440212 2.109165 2.398438 5.094215 4.263340 2.953092 5.126408 2.711799 2.776716 5.020300 3.961161 4.956265 3.971134 7.037940 1.091670 6.058081 5.995105 4.317599 5.931006 4.319220 6.639085 7.173964 8.044026 1.813595 0.000000 6.884381 2.085722 2.062414 5.579982 4.694364 3.274922 5.540460 2.912122 2.933351 5.324030 4.151729 5.408377 4.302136 7.765555 1.100521 6.560375 6.275854 4.387861 6.412682 4.577864 7.580184 7.898802 8.716638 1.820207 1.806526 0.000000 0.9210040 0.5367870 0.3514024 -9.97071 -9.96353 -9.95972 -9.95547 -9.95283 -9.92072 -9.92010 -9.91238 -9.89939 -9.89724 -0.98142 -0.97988 -0.95233 -0.89759 -0.78439 -0.72431 -0.70489 -0.69071 -0.65427 -0.61556 -0.58745 -0.57698 -0.54752 -0.50204 -0.49145 -0.48348 -0.45742 -0.44289 -0.42743 -0.42235 -0.41249 -0.40286 -0.39925 -0.38798 -0.38375 -0.37178 -0.35713 -0.34038 -0.33585 -0.33091 -0.32523 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31.48769 41.54261 41.57363 41.61286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79084 -18.78590 -18.72044 -14.05633 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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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S 1.13227 0.85947 0.93631 0.91126 1.00348 1.30628 1.14160 0.19333 0.46453 0.36601 1.13224 0.85943 0.94125 0.88281 1.00627 1.19797 1.26024 0.14905 0.38498 0.43465 1.13239 0.85927 0.96457 0.85036 1.07673 1.33520 1.01308 0.20234 0.44769 0.36751 1.15908 0.83120 0.82188 0.74359 1.00684 0.97004 1.15143 0.18120 0.09692 0.44657 1.17432 0.81383 0.75762 0.38210 0.94538 0.82901 0.82008 -0.06333 0.00100 0.19912 1.17421 0.81384 0.74172 0.45338 0.89929 0.90575 0.85088 -0.15095 -0.03141 0.27514 1.17427 0.81396 0.75866 0.30005 0.77064 0.93471 0.88181 -0.05721 0.00521 0.21041 1.17441 0.81381 0.77449 0.32836 0.80825 0.93560 0.80530 -0.01718 0.00004 0.17276 1.17445 0.81387 0.78480 0.27813 0.87679 0.93025 0.73641 0.07913 0.01023 0.16569 1.17433 0.81404 0.75181 0.52991 0.94374 0.92547 0.77263 0.11533 0.06964 0.24324 1.17431 0.81406 0.74779 0.55072 0.90816 0.93394 0.80113 0.03778 0.16927 0.24391 1.17441 0.81414 0.76443 0.44171 0.91683 0.89067 0.78185 0.09647 0.09858 0.22661 1.17430 0.81407 0.74839 0.52150 0.92557 0.91638 0.81019 0.02369 0.11147 0.26321 1.17436 0.81425 0.75124 0.67722 0.86267 0.96581 0.81593 0.14708 0.20013 0.11716 1.17436 0.81420 0.75603 0.68091 0.74846 0.94564 0.94508 0.10061 0.15558 0.19242 0.48494 0.17873 0.51479 0.23913 0.51238 0.22699 0.51363 0.24764 0.51018 0.23848 0.51881 0.25860 0.51871 0.25164 0.51602 0.24952 0.51857 0.27013 0.51841 0.26497 0.50503 0.21743 4.6692 0.9516 -2.3208 5.3003 -81.8016 -77.0991 -89.4407 3.9978 -2.1360 -0.9251 0.9789 5.6814 -6.6602 3.9978 -2.1360 -0.9251 41.8775 43.9180 34.9048 19.6348 -12.0552 -17.1974 -8.5785 4.6782 10.0287 -1.5440 -2214.7741 -1291.0121 -179.3922 68.1149 -65.4058 -9.2358 -13.7386 -29.9911 19.2421 -598.0017 -425.1745 -292.5714 14.2913 2.8411 6.3233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,11,10,13,12,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26OOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s3s6;s7;s8s10;s4;s9s12;s1;s2;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645482 0.000000 6.087025 2.971283 0.000000 2.622465 4.990214 4.149070 0.000000 2.378365 3.781800 3.712296 1.397944 0.000000 3.729895 2.534747 2.458113 2.467343 1.435000 0.000000 1.412244 4.236160 4.949678 2.403726 1.427489 2.506949 0.000000 4.250070 1.400581 3.051939 3.749446 2.449823 1.445429 2.844512 0.000000 4.885424 3.133497 1.282796 2.868605 2.517110 1.499615 3.849360 2.615180 0.000000 2.509566 3.687656 5.247854 3.692121 2.446623 2.890653 1.399582 2.473732 4.384170 0.000000 3.766065 2.355274 4.449398 4.191961 2.795587 2.474687 2.424898 1.410098 3.881642 1.415513 0.000000 3.995130 5.311182 3.646213 1.378339 2.425004 2.865534 3.690474 4.306136 2.494388 4.866468 5.090683 0.000000 4.909321 4.580551 2.386059 2.394106 2.814767 2.511660 4.237264 3.883176 1.466092 5.140026 4.976860 1.377960 0.000000 1.463872 6.510634 7.383226 4.085185 3.723408 4.957292 2.455680 5.173124 6.233986 2.917812 4.330914 5.454854 6.359217 0.000000 6.557368 1.479912 2.891640 5.589550 4.548101 3.222258 5.190432 2.484435 3.377142 4.782097 3.521538 5.681482 4.769676 7.503745 0.000000 2.145366 5.829943 5.170923 1.022903 2.063556 3.363940 2.512325 4.513292 3.890455 3.908525 4.700602 2.108876 3.331072 3.529536 6.490783 0.000000 2.814319 4.530111 6.322250 4.580860 3.449373 3.984058 2.179412 3.453821 5.477285 1.093706 2.175270 5.834322 6.202080 2.635584 5.638565 4.617489 0.000000 4.681449 2.496133 5.116142 5.285488 3.888831 3.447733 3.422128 2.143444 4.751721 2.185196 1.093564 6.159251 5.955398 5.014981 3.632870 5.778011 2.513173 0.000000 4.527146 6.400181 4.557273 2.106492 3.385569 3.956727 4.509419 5.394529 3.501860 5.781315 6.127119 1.093376 2.175767 5.938671 6.722715 2.412514 6.686402 7.206717 0.000000 5.960254 5.276486 2.611396 3.386180 3.907104 3.496585 5.328881 4.782255 2.189058 6.213994 5.967743 2.149940 1.092415 7.417245 5.277604 4.244728 7.282716 6.901184 2.528275 0.000000 2.127808 6.499242 7.647936 4.622432 4.095298 5.196639 2.772896 5.225474 6.551286 2.903863 4.257495 5.988548 6.803138 1.106727 7.389788 4.164971 2.429454 4.810151 6.535391 7.875555 0.000000 2.127346 6.490317 7.576661 4.599815 4.083111 5.183206 2.767411 5.227204 6.500900 2.897638 4.259372 5.946548 6.749506 1.106738 7.640223 4.147577 2.424040 4.817905 6.491746 7.810178 1.810586 0.000000 2.052021 7.513421 8.137163 4.477077 4.429851 5.770154 3.337509 6.148182 6.930640 3.989468 5.394335 5.785411 6.850411 1.099762 8.467670 3.712123 3.729962 6.109758 6.080519 7.860450 1.805289 1.805428 0.000000 7.517961 2.053181 3.647481 6.640100 5.564153 4.225284 6.125989 3.336035 4.329492 5.564849 4.208962 6.713948 5.738159 8.386601 1.101061 7.542175 6.329694 4.066215 7.753427 6.163385 8.243620 8.438431 9.387085 0.000000 6.396504 2.131125 3.573706 5.623460 4.579293 3.446255 5.090875 2.725674 3.803153 4.661898 3.520531 5.829947 5.075665 7.272124 1.107714 6.448641 5.449039 3.619324 6.846156 5.652766 7.014818 7.521092 8.223606 1.808203 0.000000 6.722134 2.123901 2.041633 5.326720 4.506056 3.121472 5.416083 2.872020 2.780921 5.276806 4.145745 5.158106 4.079129 7.825520 1.101777 6.296262 6.238680 4.468594 6.141150 4.417825 7.814978 8.024016 8.716955 1.812220 1.827969 0.000000 0.9005080 0.5117409 0.3340367 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5860 LenP2D= 20063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.16D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.012959870847 -704.997456388970 0.015503481877 -704.969895421397 0.027560967572 -704.980247907122 -0.010352485725 -705.244700772047 -0.264452864925 -705.252454047552 -0.007753275505 -705.258378540319 -0.005924492767 -705.259706036941 -0.001327496622 -705.259957122288 -0.000251085347 -705.259986140825 -0.000029018537 -705.259989511282 -0.000003370457 -705.260054788591 -0.000065277309 -705.260054744148 0.000000044443 -705.260054958087 -0.000000213939 -705.260055027077 -0.000000068991 -705.260055052990 -0.000000025912 -705.260055054280 -0.000000001291 -705.260055054349 -0.000000000069 -705.260055054344 0.000000000005 -705.260055054350 -0.000000000006 -705.260055054 20 7.027541642514e+02 -3.618252863871e+03 1.225022440231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83698551e+00 3.74375601e-01 -9.13084491e-01 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003521478 0.010109835 0.008571229 -0.016000414 -0.005019619 0.001555117 -0.079352695 -0.002776450 0.018280258 -0.011836934 0.005725128 -0.000556609 0.015931448 0.003257710 0.000362679 0.001580714 0.006997193 -0.002134790 -0.008371390 0.003853976 0.003365435 0.015702630 -0.018236301 0.005544257 0.066254366 0.018371303 -0.011522337 0.008877617 0.000288340 0.001110936 -0.002212124 0.000775572 0.000029066 0.030897873 -0.001146361 0.000102097 -0.018589722 -0.005139174 -0.002506490 0.010474182 0.003937271 0.008295169 -0.014255679 -0.013133460 0.005003503 -0.000715768 -0.003621971 0.001445549 0.002234616 -0.001631876 0.001096833 -0.002473853 -0.000931667 -0.001147093 0.000044508 -0.001226146 0.000597480 -0.000194816 0.003210832 0.000993674 -0.000801116 0.001991037 -0.009864736 0.002842360 -0.007333572 -0.004037401 0.007265897 -0.001336997 -0.006586090 -0.006646475 -0.000233101 -0.005165065 -0.001572650 0.003700894 -0.005445442 -0.002604053 -0.000452397 -0.007387228 0.079352695 0.014181660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.283914291271 -705.283922926595 -0.000008635324 -705.283922420819 0.000000505776 -705.283923061734 -0.000000640915 -705.283923097474 -0.000000035740 -705.283923111991 -0.000000014518 -705.283923113158 -0.000000001167 -705.283923113196 -0.000000000038 -705.283923113212 -0.000000000015 -705.283923113 9 7.019708375944e+02 -3.588061806031e+03 1.210444139660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815015 -18.766348 -18.714927 -14.060787 -9.975840 -9.969399 -9.968427 -9.968028 -9.963475 -9.962129 -9.926260 -9.921723 -9.916810 -9.906697 -9.901779 -0.989318 -0.942510 -0.912407 -0.902170 -0.782348 -0.724969 -0.702232 -0.687439 -0.654420 -0.608459 -0.592310 -0.577973 -0.550456 -0.506092 -0.490455 -0.485719 -0.449802 -0.440900 -0.432176 -0.423942 -0.402361 -0.396370 -0.395838 -0.381275 -0.377769 -0.376183 -0.361438 -0.335333 -0.332927 -0.321803 -0.319368 -0.307279 -0.295984 -0.263828 -0.243838 -0.221011 -0.202707 -0.177162 -0.175130 -0.071168 -0.053207 -0.015714 0.014926 0.043018 0.057315 0.065984 0.077638 0.090905 0.118646 0.125956 0.135033 0.144148 0.145585 0.151335 0.152806 0.167720 0.172408 0.173888 0.188606 0.193188 0.197682 0.214073 0.217428 0.222940 0.239188 0.241794 0.254084 0.263584 0.269351 0.278281 0.288496 0.292617 0.298434 0.300771 0.320117 0.327065 0.333131 0.339219 0.350545 0.354838 0.362820 0.368444 0.382560 0.385018 0.398612 0.407466 0.416149 0.421900 0.436726 0.447344 0.453040 0.458358 0.472702 0.494072 0.533938 0.544983 0.563913 0.570105 0.596122 0.604396 0.613038 0.635531 0.638624 0.672175 0.718039 0.731522 0.764738 0.774881 0.788778 0.795904 0.819032 0.826117 0.845980 0.859897 0.870838 0.901748 0.946945 0.949263 0.958919 0.971123 0.988175 0.999470 1.029422 1.042412 1.060832 1.082130 1.106120 1.111111 1.119860 1.139443 1.149783 1.159661 1.196134 1.220076 1.230040 1.295748 1.383994 1.385924 1.490694 1.700004 1.768849 1.792631 22.247609 22.470785 22.495892 22.541939 22.545927 22.584690 22.603437 22.676589 22.681159 22.714738 22.779443 31.482367 41.535176 41.570930 41.604027 29.116821 29.117137 29.117488 22.044382 15.954972 15.958399 15.953483 15.956671 15.956613 15.956027 15.953438 15.954438 15.958312 15.953987 15.953678 2.508850 2.507541 2.254016 2.287736 1.633539 1.688495 1.691122 1.753540 1.676875 1.674325 1.625689 1.593954 1.595317 1.672787 1.659378 1.384028 1.622089 1.399163 1.174195 1.574038 1.615231 1.153511 1.396921 1.278650 1.325589 1.383268 1.369070 1.558558 1.297778 1.750198 1.879375 2.023421 1.685385 1.942801 1.190936 2.093783 1.908729 2.022187 2.227501 1.892961 1.449271 1.845390 1.880958 1.816723 1.789555 1.465986 1.289118 1.594415 1.576702 1.805448 1.689659 1.603544 1.486156 1.344129 1.199292 1.577907 1.664150 1.966447 1.366490 1.201916 1.239699 1.134534 1.699427 1.252560 1.560317 1.420143 1.375979 1.342745 1.922909 1.624354 1.786954 1.548426 1.914799 1.723142 1.673510 2.100648 2.164476 1.947740 1.543159 2.089051 1.418383 2.123249 1.626396 1.849758 1.507220 2.199966 1.950937 1.980004 1.817290 2.594146 1.706673 2.316228 2.110792 1.945715 2.213824 2.004927 2.371403 2.354396 2.539288 2.834547 2.011185 2.598423 2.393326 2.771124 2.524939 2.684304 2.469191 2.543716 2.591254 2.583251 2.375070 2.717531 2.730012 2.627917 2.783576 2.909477 2.862855 2.791845 2.798188 2.814212 2.841302 2.836124 2.501046 2.705128 2.744701 2.815390 2.834078 2.708091 2.736784 2.866472 2.766123 2.910997 2.770783 2.830970 2.851046 2.979732 2.964027 2.966120 3.804657 5.208450 5.368013 5.447803 57.411601 57.401279 57.390317 57.392533 57.406554 57.410518 57.405038 57.400344 57.398497 57.388523 57.382700 80.072701 105.842286 105.841943 105.842054 7.019708375944D+02 PT2862S 2018-02-28T17:05:04.000+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 25 26 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.314542 -0.248876 -0.249132 -0.408748 0.140871 0.068137 0.207472 0.204148 0.150254 -0.340142 -0.381074 -0.205700 -0.308768 -0.525866 -0.513279 0.336331 0.246075 0.260627 0.238729 0.251338 0.222583 0.229657 0.234459 0.211297 0.216613 0.277537 0.00000 -9.96940 -9.96843 -9.96803 -9.96347 -9.96213 -9.92626 -9.92172 -9.91681 -9.90670 -9.90178 -0.98932 -0.94251 -0.91241 -0.90217 -0.78235 -0.72497 -0.70223 -0.68744 -0.65442 -0.60846 -0.59231 -0.57797 -0.55046 -0.50609 -0.49045 -0.48572 -0.44980 -0.44090 -0.43218 -0.42394 -0.40236 -0.39637 -0.39584 -0.38127 -0.37777 -0.37618 -0.36144 -0.33533 -0.33293 -0.32180 -0.31937 -0.30728 -0.29598 -0.26383 -0.24384 -0.22101 -0.20271 -0.17716 -0.17513 -0.07117 -0.05321 -0.01571 0.01493 0.04302 0.05731 0.06598 0.07764 0.09090 0.11865 0.12596 0.13503 0.14415 0.14559 0.15134 0.15281 0.16772 0.17241 0.17389 0.18861 0.19319 0.19768 0.21407 0.21743 0.22294 0.23919 0.24179 0.25408 0.26358 0.26935 0.27828 0.28850 0.29262 0.29843 0.30077 0.32012 0.32706 0.33313 0.33922 0.35055 0.35484 0.36282 0.36844 0.38256 0.38502 0.39861 0.40747 0.41615 0.42190 0.43673 0.44734 0.45304 0.45836 0.47270 0.49407 0.53394 0.54498 0.56391 0.57010 0.59612 0.60440 0.61304 0.63553 0.63862 0.67218 0.71804 0.73152 0.76474 0.77488 0.78878 0.79590 0.81903 0.82612 0.84598 0.85990 0.87084 0.90175 0.94695 0.94926 0.95892 0.97112 0.98817 0.99947 1.02942 1.04241 1.06083 1.08213 1.10612 1.11111 1.11986 1.13944 1.14978 1.15966 1.19613 1.22008 1.23004 1.29575 1.38399 1.38592 1.49069 1.70000 1.76885 1.79263 22.24761 22.47079 22.49589 22.54194 22.54593 22.58469 22.60344 22.67659 22.68116 22.71474 22.77944 31.48237 41.53518 41.57093 41.60403 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81501 -18.76635 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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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|25 H 1S|2S|26 H 1S|2S 1.13228 0.85945 0.93695 0.90433 0.96203 1.15711 1.32180 0.17261 0.38142 0.48939 1.13230 0.85944 0.94051 0.90440 0.99131 1.27645 1.16567 0.17782 0.43938 0.39638 1.13251 0.85919 0.96934 0.87476 1.03378 1.33109 1.00687 0.23505 0.46326 0.38194 1.15907 0.83119 0.82481 0.73175 1.01839 0.97782 1.14236 0.18345 0.08265 0.43981 1.17430 0.81383 0.75489 0.39847 0.94179 0.82342 0.83205 -0.07500 -0.00507 0.20877 1.17431 0.81382 0.74511 0.49326 0.88618 0.90957 0.81736 -0.18386 -0.01868 0.24873 1.17435 0.81394 0.76593 0.30654 0.76376 0.93783 0.86041 -0.05725 0.01094 0.21150 1.17444 0.81389 0.76797 0.35678 0.80554 0.91470 0.80599 -0.02402 -0.00993 0.19232 1.17453 0.81391 0.78242 0.30840 0.85561 0.91663 0.73029 0.07815 0.02329 0.17524 1.17431 0.81412 0.74688 0.53848 0.93466 0.91087 0.79402 0.09292 0.04133 0.27628 1.17435 0.81404 0.74787 0.56914 0.90054 0.94100 0.78404 0.03639 0.16718 0.25165 1.17440 0.81417 0.76456 0.44779 0.90910 0.89826 0.78034 0.10309 0.10010 0.22780 1.17433 0.81410 0.74885 0.53211 0.91337 0.91933 0.80165 0.02866 0.09973 0.26228 1.17435 0.81431 0.74856 0.68783 0.78550 0.87697 0.96999 0.12012 0.16007 0.18800 1.17438 0.81430 0.74922 0.69699 0.79996 1.00120 0.82395 0.12007 0.21785 0.12983 0.48363 0.16617 0.51448 0.24078 0.51072 0.23399 0.51425 0.24419 0.50875 0.24114 0.51130 0.26101 0.51119 0.26002 0.51272 0.24419 0.51453 0.26002 0.51332 0.28932 0.50169 0.20753 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 25 26 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.317378 -0.283649 -0.287799 -0.391299 0.132566 0.114194 0.212059 0.202298 0.141531 -0.323876 -0.386205 -0.219613 -0.294423 -0.525698 -0.527767 0.350200 0.244739 0.255286 0.241561 0.250112 0.227687 0.228787 0.243093 0.225451 0.197361 0.290782 0.00000 2.77863808e+00 1.47138954e-01 -9.36945429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0626 0.3740 -2.3815 7.4627 -79.4067 -74.7289 -90.4687 1.2792 4.1401 1.9231 2.1281 6.8058 -8.9339 1.2792 4.1401 1.9231 93.9080 30.9093 42.4937 20.9523 -33.8337 -13.9458 -0.1743 -3.9645 7.4867 -4.1380 -2223.4259 -1320.2691 -169.6725 53.5164 77.0000 21.6056 -42.5193 62.5085 -43.7937 -618.0888 -449.7016 -302.7006 2.8514 21.6057 9.9716 0 -705.2839231 6.931E-9 3.533E-5 1.5821539,5.0599816,-6.6421356,0.9510591,3.0780562,1.4297705 C01 [X(C11H11N1O3)] 2.7786381 0.147139 -0.9369454 @ 0.000000508 -0.000046209 0.000035848 -0.000139476 0.000005587 0.000084400 0.000042806 0.000020094 -0.000038747 0.000014317 -0.000023039 -0.000007103 -0.000023789 0.000017582 -0.000008310 -0.000018487 -0.000010540 0.000012990 0.000043235 -0.000002075 -0.000021380 0.000162051 0.000044985 -0.000058214 -0.000051663 -0.000029586 0.000052788 0.000018499 0.000028394 0.000003901 -0.000068258 -0.000028187 -0.000002171 -0.000013088 0.000011340 0.000009967 0.000017803 0.000002976 -0.000008625 -0.000034405 0.000042712 0.000009296 -0.000016289 -0.000059441 0.000020801 0.000004642 0.000000359 -0.000000704 -0.000001198 -0.000004840 0.000002513 0.000004633 0.000005971 -0.000008875 0.000009408 -0.000003420 0.000002582 0.000001795 -0.000000284 -0.000000089 0.000001636 -0.000016119 -0.000004700 0.000001321 -0.000009092 -0.000006800 0.000001818 -0.000009567 -0.000000711 0.000025787 -0.000006437 -0.000014571 -0.000001990 0.000046115 -0.000029383 0.000018387 0.000022722 -0.000024703 194.12259999999992 AuxInfo=1/0/N:15,14,11,10,13,12,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26OOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s3s6;s7;s8s10;s4;s9s12;s1;s2;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000269202 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,14,11,10,13,12,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26OOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s3s6;s7;s8s10;s4;s9s12;s1;s2;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26587.inp" -scrdir="/scratch/" chk=000269202-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269202 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000199 0.000040 0.047767 0.010059 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.3629172407 172 404 172 54 54 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 26 26 26 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 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,11,10,13,12,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26OOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s3s6;s7;s8s10;s4;s9s12;s1;s2;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645481 0.000000 6.087025 2.971284 0.000000 2.622466 4.990214 4.149070 0.000000 2.378365 3.781801 3.712296 1.397944 0.000000 3.729894 2.534747 2.458113 2.467342 1.435000 0.000000 1.412244 4.236160 4.949678 2.403726 1.427489 2.506949 0.000000 4.250070 1.400581 3.051940 3.749446 2.449823 1.445429 2.844512 0.000000 4.885424 3.133497 1.282796 2.868605 2.517110 1.499615 3.849360 2.615180 0.000000 2.509566 3.687655 5.247854 3.692120 2.446623 2.890653 1.399582 2.473731 4.384169 0.000000 3.766065 2.355274 4.449398 4.191961 2.795587 2.474686 2.424898 1.410098 3.881641 1.415513 0.000000 3.995131 5.311182 3.646213 1.378339 2.425004 2.865534 3.690474 4.306135 2.494387 4.866468 5.090683 0.000000 4.909321 4.580551 2.386059 2.394105 2.814766 2.511660 4.237264 3.883176 1.466092 5.140025 4.976860 1.377959 0.000000 1.463872 6.510634 7.383227 4.085185 3.723408 4.957292 2.455680 5.173124 6.233986 2.917812 4.330915 5.454855 6.359217 0.000000 6.557368 1.479912 2.891640 5.589549 4.548101 3.222259 5.190432 2.484435 3.377141 4.782097 3.521538 5.681482 4.769676 7.503745 0.000000 2.145366 5.829943 5.170923 1.022904 2.063556 3.363940 2.512325 4.513291 3.890454 3.908525 4.700601 2.108876 3.331072 3.529536 6.490783 0.000000 2.814318 4.530110 6.322250 4.580860 3.449372 3.984057 2.179411 3.453821 5.477284 1.093706 2.175270 5.834321 6.202079 2.635584 5.638565 4.617488 0.000000 4.681449 2.496132 5.116142 5.285488 3.888831 3.447732 3.422128 2.143443 4.751721 2.185196 1.093564 6.159251 5.955398 5.014982 3.632870 5.778011 2.513173 0.000000 4.527146 6.400181 4.557273 2.106492 3.385569 3.956727 4.509419 5.394529 3.501860 5.781315 6.127119 1.093377 2.175767 5.938672 6.722715 2.412515 6.686402 7.206717 0.000000 5.960254 5.276486 2.611396 3.386179 3.907104 3.496586 5.328881 4.782255 2.189058 6.213993 5.967743 2.149939 1.092415 7.417245 5.277604 4.244728 7.282715 6.901184 2.528275 0.000000 2.127808 6.499242 7.647937 4.622432 4.095298 5.196639 2.772897 5.225475 6.551286 2.903864 4.257496 5.988548 6.803138 1.106727 7.389788 4.164971 2.429455 4.810152 6.535391 7.875555 0.000000 2.127346 6.490317 7.576661 4.599816 4.083112 5.183206 2.767411 5.227204 6.500900 2.897638 4.259372 5.946549 6.749506 1.106738 7.640223 4.147577 2.424039 4.817905 6.491746 7.810179 1.810586 0.000000 2.052021 7.513422 8.137164 4.477077 4.429851 5.770154 3.337509 6.148183 6.930640 3.989469 5.394336 5.785411 6.850411 1.099763 8.467670 3.712123 3.729962 6.109759 6.080519 7.860450 1.805289 1.805429 0.000000 7.517961 2.053182 3.647481 6.640100 5.564154 4.225284 6.125990 3.336035 4.329492 5.564849 4.208961 6.713948 5.738159 8.386601 1.101062 7.542175 6.329694 4.066215 7.753427 6.163385 8.243621 8.438431 9.387086 0.000000 6.396505 2.131125 3.573707 5.623460 4.579294 3.446256 5.090876 2.725675 3.803153 4.661899 3.520531 5.829947 5.075665 7.272125 1.107713 6.448642 5.449039 3.619324 6.846156 5.652766 7.014818 7.521092 8.223607 1.808203 0.000000 6.722135 2.123902 2.041634 5.326720 4.506056 3.121473 5.416083 2.872020 2.780921 5.276805 4.145745 5.158106 4.079130 7.825520 1.101776 6.296262 6.238679 4.468594 6.141151 4.417826 7.814978 8.024016 8.716956 1.812219 1.827969 0.000000 C11H11NO3 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 0 0 194.12259999999992 AuxInfo=1/0/N:15,14,11,10,13,12,9,8,7,6,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26OOO1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;s4;s5;s1s5;s2s6;s3s6;s7;s8s10;s4;s9s12;s1;s2;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9005080 0.5117409 0.3340367 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= 6328 NPrTT= 32733 LenC2= 5860 LenP2D= 20063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.16D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.035954471955 -704.966797793769 0.069156678186 -705.005195475532 -0.038397681764 -704.916375007263 0.088820468269 -705.273929767059 -0.357554759796 -705.277826694293 -0.003896927234 -705.282449024796 -0.004622330503 -705.283538956207 -0.001089931411 -705.283771145051 -0.000232188844 -705.283835417153 -0.000064272102 -705.283843687794 -0.000008270641 -705.283894827473 -0.000051139679 -705.283894536850 0.000000290623 -705.283895013920 -0.000000477070 -705.283895067275 -0.000000053355 -705.283895119231 -0.000000051956 -705.283895122475 -0.000000003243 -705.283895122598 -0.000000000124 -705.283895122636 -0.000000000038 -705.283895122617 0.000000000019 -705.283895123 20 7.019709515789e+02 -3.588062116529e+03 1.210444352587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281446. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 6.42D+02 1.46D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 3.11D+02 2.58D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 1.43D+00 1.20D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 4.94D-04 1.77D-03. 58 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 7.92D-08 3.07D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 1.58D-11 3.42D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 2.19D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.029 -0.418 163.909 -2.056 2.798 66.154 443.159 -24.177 325.490 -23.049 15.673 103.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1208.100S 2018-02-28T17:10:36.000+01:00 -18.81502 -18.76634 -18.71493 -14.06079 -9.97583 -9.96940 -9.96843 -9.96803 -9.96347 -9.96212 -9.92626 -9.92172 -9.91681 -9.90669 -9.90177 -0.98932 -0.94251 -0.91240 -0.90217 -0.78234 -0.72496 -0.70223 -0.68744 -0.65442 -0.60846 -0.59231 -0.57797 -0.55045 -0.50609 -0.49045 -0.48572 -0.44980 -0.44090 -0.43218 -0.42394 -0.40236 -0.39637 -0.39584 -0.38127 -0.37777 -0.37618 -0.36144 -0.33533 -0.33292 -0.32180 -0.31937 -0.30728 -0.29598 -0.26383 -0.24384 -0.22101 -0.20271 -0.17716 -0.17513 -0.07117 -0.05320 -0.01571 0.01493 0.04303 0.05732 0.06599 0.07764 0.09091 0.11865 0.12596 0.13503 0.14415 0.14559 0.15134 0.15281 0.16772 0.17241 0.17389 0.18860 0.19320 0.19768 0.21407 0.21743 0.22295 0.23920 0.24181 0.25409 0.26360 0.26935 0.27829 0.28848 0.29264 0.29844 0.30077 0.32012 0.32707 0.33313 0.33921 0.35055 0.35485 0.36283 0.36845 0.38261 0.38501 0.39864 0.40748 0.41617 0.42189 0.43668 0.44735 0.45304 0.45837 0.47270 0.49407 0.53394 0.54498 0.56390 0.57013 0.59613 0.60438 0.61306 0.63556 0.63861 0.67218 0.71803 0.73151 0.76473 0.77489 0.78877 0.79589 0.81903 0.82611 0.84598 0.85989 0.87084 0.90175 0.94696 0.94926 0.95892 0.97112 0.98818 0.99947 1.02942 1.04242 1.06085 1.08214 1.10613 1.11111 1.11985 1.13944 1.14978 1.15964 1.19613 1.22009 1.23003 1.29571 1.38399 1.38593 1.49069 1.70000 1.76884 1.79264 22.24761 22.47079 22.49589 22.54194 22.54593 22.58469 22.60344 22.67660 22.68116 22.71474 22.77945 31.48237 41.53517 41.57093 41.60403 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 25 26 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.317376 -0.283714 -0.287784 -0.391344 0.132617 0.114356 0.212024 0.202562 0.141482 -0.323927 -0.386396 -0.219562 -0.294408 -0.525700 -0.527769 0.350202 0.244707 0.255237 0.241541 0.250097 0.227684 0.228799 0.243084 0.225455 0.197348 0.290783 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 O O O N C C C C C C C C C C C -0.317376 -0.283714 -0.287784 -0.041142 0.132617 0.114356 0.212024 0.202562 0.141482 -0.079220 -0.131158 0.021980 -0.044311 0.173866 0.185818 0.00000 -2.82143778e+00 1.42955844e-01 7.99810450e-01 1.95029409e+02 -4.17750989e-01 1.63908799e+02 -2.05619580e+00 2.79825507e+00 6.61539065e+01 -11.3595 -0.0004 0.0007 0.0007 2.8709 8.2960 37.4680 70.8208 97.9277 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 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|A|A|A|A|A|A 37.3848 70.8126 97.9238 123.3671 157.4231 171.7842 185.9882 229.1460 238.1057 251.6658 271.5290 341.0580 374.1337 415.7056 438.6127 465.0309 477.2990 493.5480 524.4675 597.0476 628.2345 643.7479 673.0704 684.6724 703.7975 773.9087 787.3321 815.0577 832.8007 878.6597 923.4900 927.9008 946.4519 1018.8161 1034.2490 1081.9194 1106.3518 1118.7875 1127.8935 1149.7663 1156.6195 1179.5211 1215.3008 1227.5028 1263.6382 1281.9310 1363.9701 1384.9520 1404.4045 1429.0095 1433.9531 1446.7042 1453.0083 1466.1127 1476.9849 1496.8263 1503.3153 1546.6632 1574.5205 1616.2899 1634.3312 2965.1117 2967.4841 3057.7847 3078.6625 3118.3718 3128.3520 3157.6027 3163.3968 3178.3798 3193.6758 3534.5678 3.3190 3.1665 3.0660 2.0233 2.5487 2.9616 3.0605 1.2680 5.8949 3.8892 3.8904 5.6586 6.6966 5.6018 6.1001 4.7369 5.2262 4.0470 7.1162 5.2084 5.3947 3.5311 1.8222 5.4505 1.8940 3.1395 5.2235 1.4864 2.2194 6.7126 1.6628 3.7176 1.2901 6.8279 5.5685 1.8898 1.2401 1.2559 2.2106 1.5338 1.3636 1.4896 1.9016 1.8000 3.2717 2.6241 4.8823 1.8819 1.5533 1.4896 2.9911 1.1768 1.5011 1.0500 1.0975 1.0970 2.9177 6.5202 5.8258 6.0249 6.1825 1.0328 1.0324 1.1044 1.1004 1.1037 1.1003 1.0877 1.0894 1.0961 1.0985 1.0779 0.0027 0.0094 0.0173 0.0181 0.0372 0.0515 0.0624 0.0392 0.1969 0.1451 0.1690 0.3878 0.5523 0.5704 0.6914 0.6035 0.7015 0.5808 1.1533 1.0939 1.2545 0.8622 0.4864 1.5054 0.5527 1.1079 1.9078 0.5818 0.9069 3.0534 0.8355 1.8859 0.6809 4.1757 3.5094 1.3033 0.8943 0.9262 1.6569 1.1947 1.0748 1.2211 1.6548 1.5979 3.0780 2.5408 5.3516 2.1268 1.8050 1.7922 3.6237 1.4512 1.8672 1.3298 1.4106 1.4481 3.8850 9.1897 8.5094 9.2734 9.7297 5.3498 5.3566 6.0842 6.1449 6.3234 6.3445 6.3896 6.4229 6.5239 6.6015 7.9341 3.0167 4.1315 1.3159 9.0711 1.9407 2.2470 10.5138 3.0527 0.5560 5.7231 2.3787 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