Gaussian 09 GINC-KIMIK2064 CBGUSER 000206369 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,7,8,6,9,5,10,11,3,4,1,2/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:25O1O1NNC3CCCC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26589.inp" -scrdir="/scratch/" chk=000206369.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 000206369 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 12 12 12 13 13 13 10 11 5 11 12 10 11 13 6 9 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 1.2124 1.2174 1.3894 1.4441 1.4815 1.4572 1.4118 1.4884 1.5048 1.3695 1.5517 1.1055 1.1055 1.5531 1.1022 1.1023 1.5018 1.1057 1.1056 1.4439 1.1117 1.1024 1.1024 1.1074 1.1032 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 5 5 11 10 10 11 3 3 6 5 5 5 7 7 14 6 6 6 8 8 16 7 7 7 9 9 18 5 5 8 1 1 4 2 2 3 3 3 3 20 20 21 4 4 4 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 12 12 11 13 13 6 9 9 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 8 10 10 4 9 9 3 4 4 20 21 22 21 22 22 23 24 25 24 25 25 120.4191 121.3526 118.2282 125.4474 118.7796 115.773 125.5684 121.552 112.8796 103.7393 111.7138 111.7126 111.5627 111.5628 106.661 107.3621 110.6972 110.6937 110.7266 110.7237 106.6768 104.6565 111.7773 111.7795 111.157 111.161 106.4181 111.3625 123.6819 124.9557 118.0313 129.3054 112.6633 119.8017 123.962 116.2363 109.8877 110.8463 110.844 107.7872 107.7852 109.5912 109.5949 110.5606 110.5712 108.8224 108.8593 108.3875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 11 11 12 12 5 5 12 12 5 5 5 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 3 3 3 9 9 9 3 3 6 6 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 18 18 19 19 5 5 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 9 6 9 2 4 2 4 20 21 22 20 21 22 1 9 1 9 2 3 2 3 23 24 25 23 24 25 7 14 15 7 14 15 8 10 8 10 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 5 10 5 10 5 10 1 4 1 4 179.9955 -0.0113 0.0106 -179.9963 179.9784 -0.0027 -0.0362 179.9827 180.0 60.9637 -60.9678 0.0147 -119.0216 119.047 179.9703 -0.0217 -0.0695 179.9385 -179.9601 0.0202 0.0787 -179.941 1.1002 -118.8532 121.1058 -178.9359 61.1108 -58.9302 -179.9935 -59.6882 59.7016 0.0128 120.3181 -120.2921 -179.9899 0.0093 0.004 -179.9968 -0.0237 -120.9884 120.9354 -120.4314 118.6039 0.5277 120.3826 -0.5821 -118.6583 0.0261 -120.3863 120.4445 120.9723 0.5599 -118.6092 -120.9141 118.6735 -0.4956 -0.019 179.9818 120.8055 -59.1937 -120.8484 59.1525 -179.9845 0.0064 0.0146 -179.9945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4995 LenP2D= 17385. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.12D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00521 0.00613 0.00973 0.01023 0.01135 0.01153 0.01259 0.01292 0.01363 0.01502 0.01617 0.03134 0.03219 0.04841 0.05093 0.05780 0.05791 0.07242 0.07305 0.07452 0.07454 0.07585 0.07612 0.08258 0.08347 0.09474 0.11159 0.14983 0.16000 0.16000 0.16001 0.16005 0.16051 0.19571 0.22128 0.24195 0.25000 0.25000 0.25000 0.25041 0.25432 0.27004 0.27232 0.28257 0.30940 0.31804 0.32035 0.32535 0.33058 0.33064 0.33071 0.33080 0.33190 0.33332 0.33348 0.33421 0.33424 0.33435 0.33458 0.34363 0.35935 0.36821 0.39073 0.43060 0.47178 0.47889 0.80972 0.97557 RFO step: Lambda=-6.30706945D-06. 1 2 3 0.00137756 0.00000250 0.00000000 0.00000213 0.00000111 0.00000111 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 A42 A43 A44 A45 A46 A47 A48 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 D61 D62 D63 D64 D65 D66 2.39672 2.39264 2.62429 2.69435 2.79023 2.74334 2.65780 2.79676 2.86189 2.60140 2.96547 2.09272 2.09278 2.96938 2.08453 2.08452 2.85600 2.08910 2.08907 2.73831 2.07892 2.08645 2.08635 2.07812 2.08373 2.08334 2.10345 2.12503 2.05470 2.20044 2.06080 2.02194 2.17219 2.14516 1.96583 1.80937 1.94274 1.94255 1.95656 1.95661 1.85828 1.87589 1.92641 1.92627 1.93328 1.93327 1.86940 1.81404 1.95716 1.95720 1.94195 1.94189 1.85403 1.95964 2.11684 2.20670 2.10633 2.19791 1.97895 2.12621 2.13545 2.02153 1.87468 1.93234 1.93220 1.90856 1.90879 1.90686 1.86907 1.92296 1.92195 1.92987 1.93205 1.88830 -3.14124 0.00032 0.00099 -3.14064 -3.14027 0.00010 0.00072 3.14109 -3.13984 1.06060 -1.05689 0.00237 -2.08038 2.08532 -3.13977 0.00053 0.00073 3.14103 3.13982 -0.00055 -0.00070 -3.14107 0.01229 -2.08749 2.11413 -3.13029 1.05312 -1.02845 -3.14063 -1.03403 1.03600 0.00099 2.10759 -2.10556 3.14113 -0.00033 -0.00049 3.14123 -0.00109 -2.11119 2.10892 -2.09832 2.07476 0.01169 2.09593 -0.01417 -2.07724 0.00084 -2.09862 2.10025 2.10662 0.00715 -2.07715 -2.10476 2.07896 -0.00535 -0.00024 3.14121 2.10947 -1.03226 -2.10997 1.03149 3.14014 -0.00008 -0.00130 -3.14152 -0.00043 -0.00060 0.00053 -0.00026 0.00011 -0.00118 0.00081 0.00009 -0.00018 0.00006 -0.00009 -0.00004 -0.00003 0.00005 -0.00003 -0.00003 -0.00018 0.00001 0.00001 0.00027 -0.00001 -0.00002 -0.00002 0.00005 -0.00005 -0.00003 0.00006 -0.00021 0.00014 -0.00009 0.00010 -0.00001 0.00026 -0.00042 0.00016 -0.00010 0.00006 0.00005 0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00012 0.00019 -0.00007 0.00008 -0.00027 0.00019 -0.00016 0.00009 0.00007 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 0.00009 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00004 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00003 -0.00003 0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00050 0.00042 0.00008 -0.00061 0.00018 -0.00087 -0.00024 0.00007 -0.00004 -0.00007 -0.00007 -0.00004 -0.00004 -0.00018 -0.00004 -0.00004 -0.00021 -0.00003 -0.00003 -0.00010 0.00007 -0.00003 -0.00003 -0.00006 0.00000 0.00001 -0.00012 0.00001 0.00012 -0.00044 0.00049 -0.00005 0.00006 -0.00007 0.00002 -0.00003 0.00000 -0.00001 -0.00006 -0.00006 0.00015 -0.00003 0.00008 0.00007 -0.00014 -0.00014 0.00017 0.00010 -0.00013 -0.00013 0.00000 0.00000 0.00014 -0.00005 -0.00033 0.00038 0.00010 -0.00064 0.00054 0.00005 -0.00048 0.00043 0.00002 -0.00018 -0.00019 0.00020 0.00021 -0.00004 -0.00006 -0.00027 -0.00025 0.00032 0.00031 -0.00004 0.00000 0.00001 0.00003 0.00004 0.00011 -0.00002 0.00008 -0.00005 0.00007 -0.00008 0.00023 0.00010 -0.00005 0.00026 0.00010 -0.00007 0.00009 -0.00008 -0.00008 0.00005 -0.00006 0.00007 -0.00022 -0.00041 -0.00003 -0.00024 -0.00043 -0.00005 0.00003 -0.00005 0.00013 0.00003 -0.00006 0.00012 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00012 -0.00018 0.00002 0.00017 -0.00013 -0.00008 0.00006 -0.00023 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00009 -0.00009 0.00009 0.00009 -0.00013 0.00005 -0.00013 0.00005 -0.00027 -0.00049 0.00122 -0.00071 0.00031 -0.00339 0.00195 0.00027 -0.00049 0.00021 -0.00027 -0.00010 -0.00009 0.00026 -0.00009 -0.00008 -0.00054 0.00004 0.00003 0.00074 -0.00010 -0.00005 -0.00006 0.00016 -0.00016 -0.00010 0.00045 -0.00094 0.00048 -0.00047 0.00036 0.00011 0.00090 -0.00159 0.00068 -0.00051 0.00047 0.00031 -0.00007 -0.00016 -0.00002 0.00028 0.00001 0.00001 0.00020 0.00018 -0.00067 -0.00001 0.00041 0.00035 0.00001 -0.00009 -0.00063 -0.00044 0.00071 -0.00027 0.00048 -0.00110 0.00062 -0.00064 0.00037 0.00027 -0.00038 -0.00014 -0.00014 -0.00023 -0.00007 0.00093 -0.00026 -0.00021 0.00005 0.00023 -0.00011 0.00029 0.00041 -0.00002 -0.00001 -0.00044 -0.00363 0.00084 -0.00322 0.00125 0.00096 0.00155 0.00056 0.00055 0.00114 0.00015 -0.00228 0.00289 -0.00241 0.00275 0.00207 -0.00242 0.00221 -0.00229 -0.00165 -0.00165 -0.00191 -0.00177 -0.00177 -0.00203 -0.00036 -0.00051 -0.00003 0.00003 -0.00012 0.00037 0.00070 0.00060 0.00032 0.00022 -0.00034 -0.00076 0.00005 -0.00055 -0.00097 -0.00016 -0.00036 -0.00078 0.00003 0.00051 0.00029 0.00058 0.00081 0.00060 0.00088 0.00022 0.00001 0.00029 -0.00051 -0.00041 -0.00003 0.00008 -0.00088 -0.00077 0.00363 -0.00186 0.00351 -0.00197 0.00022 -0.00008 0.00130 -0.00131 0.00050 -0.00426 0.00171 0.00035 -0.00053 0.00014 -0.00035 -0.00013 -0.00013 0.00008 -0.00013 -0.00012 -0.00075 0.00001 0.00000 0.00064 -0.00003 -0.00008 -0.00009 0.00009 -0.00015 -0.00009 0.00033 -0.00093 0.00060 -0.00090 0.00085 0.00006 0.00096 -0.00166 0.00070 -0.00054 0.00047 0.00031 -0.00013 -0.00022 0.00013 0.00024 0.00009 0.00008 0.00006 0.00003 -0.00050 0.00009 0.00028 0.00022 0.00001 -0.00008 -0.00049 -0.00049 0.00038 0.00011 0.00058 -0.00174 0.00116 -0.00059 -0.00011 0.00070 -0.00036 -0.00033 -0.00033 -0.00002 0.00014 0.00089 -0.00032 -0.00048 -0.00020 0.00055 0.00020 0.00025 0.00041 -0.00001 0.00002 -0.00040 -0.00351 0.00082 -0.00314 0.00119 0.00104 0.00147 0.00079 0.00066 0.00110 0.00041 -0.00218 0.00282 -0.00233 0.00267 0.00199 -0.00237 0.00214 -0.00222 -0.00187 -0.00206 -0.00194 -0.00201 -0.00220 -0.00208 -0.00033 -0.00057 0.00010 0.00006 -0.00018 0.00049 0.00068 0.00058 0.00030 0.00020 -0.00037 -0.00064 -0.00013 -0.00053 -0.00080 -0.00029 -0.00045 -0.00072 -0.00021 0.00053 0.00031 0.00059 0.00082 0.00061 0.00089 0.00026 0.00004 0.00032 -0.00052 -0.00041 -0.00012 -0.00002 -0.00079 -0.00068 0.00349 -0.00181 0.00338 -0.00193 2.39695 2.39256 2.62559 2.69304 2.79072 2.73908 2.65951 2.79711 2.86136 2.60154 2.96512 2.09258 2.09265 2.96946 2.08441 2.08440 2.85525 2.08910 2.08907 2.73895 2.07889 2.08637 2.08626 2.07822 2.08358 2.08325 2.10378 2.12410 2.05530 2.19954 2.06165 2.02200 2.17315 2.14350 1.96653 1.80883 1.94321 1.94285 1.95643 1.95638 1.85841 1.87613 1.92650 1.92635 1.93333 1.93330 1.86890 1.81413 1.95744 1.95742 1.94196 1.94180 1.85354 1.95915 2.11722 2.20681 2.10691 2.19617 1.98010 2.12562 2.13534 2.02222 1.87431 1.93201 1.93187 1.90854 1.90892 1.90775 1.86875 1.92248 1.92175 1.93041 1.93224 1.88855 -3.14083 0.00031 0.00101 -3.14104 3.13940 0.00092 -0.00243 -3.14090 -3.13880 1.06207 -1.05610 0.00302 -2.07929 2.08573 3.14124 0.00336 -0.00160 -3.13948 -3.14137 -0.00292 0.00144 3.13990 0.01042 -2.08955 2.11218 -3.13229 1.05092 -1.03053 -3.14096 -1.03460 1.03610 0.00105 2.10741 -2.10508 -3.14137 0.00025 -0.00019 3.14143 -0.00146 -2.11183 2.10879 -2.09885 2.07396 0.01139 2.09549 -0.01489 -2.07745 0.00137 -2.09831 2.10085 2.10744 0.00776 -2.07627 -2.10450 2.07900 -0.00502 -0.00076 3.14080 2.10934 -1.03228 -2.11076 1.03080 -3.13955 -0.00189 0.00208 3.13974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001182 0.000164 0.005362 0.001378 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.199410e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 12 12 12 13 13 13 10 11 5 11 12 10 11 13 6 9 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 1.2683 1.2661 1.3887 1.4258 1.4765 1.4517 1.4064 1.48 1.5144 1.3766 1.5693 1.1074 1.1074 1.5713 1.1031 1.1031 1.5113 1.1055 1.1055 1.4491 1.1001 1.1041 1.104 1.0997 1.1027 1.1025 -DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0012|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 11 10 10 11 3 3 6 5 5 5 7 7 14 6 6 6 8 8 16 7 7 7 9 9 18 5 5 8 1 1 4 2 2 3 3 3 3 20 20 21 4 4 4 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 12 12 11 13 13 6 9 9 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 8 10 10 4 9 9 3 4 4 20 21 22 21 22 22 23 24 25 24 25 25 120.5188 121.7554 117.7259 126.0761 118.0752 115.8487 124.4572 122.9089 112.6339 103.6693 111.3109 111.2996 112.1025 112.1052 106.4717 107.4806 110.3753 110.3672 110.7685 110.7681 107.1089 103.937 112.1373 112.1394 111.2653 111.2621 106.2283 112.2792 121.286 126.4349 120.6838 125.931 113.3852 121.8227 122.3523 115.825 107.411 110.7147 110.7072 109.3524 109.3655 109.2549 107.0899 110.1775 110.1198 110.5732 110.698 108.1917 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D61 D62 D63 D64 D65 11 11 12 12 5 5 12 12 5 5 5 11 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 3 3 3 9 9 9 3 3 6 6 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 7 7 18 18 19 19 5 5 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 5 5 5 5 11 11 11 11 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 6 9 6 9 2 4 2 4 20 21 22 20 21 22 1 9 1 9 2 3 2 3 23 24 25 23 24 25 7 14 15 7 14 15 8 10 8 10 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 5 10 5 10 5 10 1 4 1 -179.9796 0.0186 0.0565 -179.9454 180.0757 0.0057 0.041 -180.0289 -179.8996 60.7677 -60.5553 0.1355 -119.1972 119.4798 180.1045 0.0305 0.0419 -180.0322 -180.1017 -0.0314 -0.0403 180.0301 0.7041 -119.6044 121.1305 -179.3522 60.3393 -58.9257 -179.9449 -59.2458 59.3585 0.0568 120.7559 -120.6398 -180.0264 -0.019 -0.0281 179.9794 -0.0624 -120.9623 120.8322 -120.225 118.875 0.6695 120.0882 -0.8117 -119.0172 0.0481 -120.2423 120.3357 120.7002 0.4098 -119.0122 -120.5939 119.1157 -0.3063 -0.014 179.9781 120.8636 -59.1443 -120.8923 59.0998 -180.083 -0.0044 -0.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:12,13,7,8,6,9,5,10,11,3,4,1,2/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:25O1O1NNC3CCCC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614811 0.000000 4.106126 2.305369 0.000000 2.292148 2.322822 2.425091 0.000000 3.625800 3.557990 1.389361 2.772489 0.000000 4.798247 4.876808 2.574282 4.270887 1.504790 0.000000 4.535750 5.957681 3.761153 4.778346 2.404416 1.551678 0.000000 3.086338 5.542459 3.695709 3.853151 2.372622 2.501623 1.553104 0.000000 2.402686 4.054952 2.407698 2.414498 1.369467 2.396302 2.418264 1.501835 0.000000 1.212434 3.667671 2.897315 1.457182 2.480661 3.780098 3.824197 2.612542 1.443937 0.000000 3.609464 1.217376 1.444059 1.411812 2.459130 3.882318 4.822977 4.328957 2.838203 2.550067 0.000000 5.587181 2.761087 1.481536 3.778971 2.503448 3.035787 4.518409 4.864111 3.767192 4.378848 2.510794 0.000000 2.753553 2.758957 3.771272 1.488428 4.260398 5.759284 6.203893 5.134377 3.795727 2.535193 2.456832 4.967552 0.000000 5.499041 5.154922 2.927365 4.824377 2.171982 1.105518 2.211507 3.265223 3.152658 4.463952 4.280844 3.044671 6.288117 0.000000 5.498773 5.154875 2.927423 4.824432 2.171960 1.105509 2.211502 3.264875 3.152478 4.463819 4.280909 3.044959 6.288567 1.773450 0.000000 5.156723 6.658645 4.467016 5.502536 3.167895 2.198087 1.102238 2.199720 3.180059 4.525264 5.545566 5.119184 6.905022 2.940455 2.347564 0.000000 5.156289 6.658171 4.466579 5.501839 3.167501 2.198058 1.102260 2.199700 3.179639 4.524711 5.544980 5.118794 6.903920 2.347505 2.940728 1.768396 0.000000 3.140311 6.084615 4.378944 4.259403 3.129794 3.266954 2.215581 1.105665 2.162558 2.942259 4.883557 5.573391 5.408829 4.170799 3.775100 2.353422 2.944680 0.000000 3.140023 6.084964 4.379297 4.259278 3.130091 3.267369 2.215595 1.105648 2.162595 2.942058 4.883734 5.573806 5.408152 3.776101 4.170837 2.944350 2.353406 1.770877 0.000000 6.035090 2.278085 2.133436 3.957701 3.413422 4.128991 5.579646 5.781702 4.541117 4.868953 2.552848 1.111750 4.881596 4.120990 4.121218 6.188259 6.187836 6.456918 6.457341 0.000000 6.077513 3.512363 2.138357 4.418507 2.832929 3.021160 4.513490 5.051002 4.125474 4.881800 3.238734 1.102373 5.637128 2.628903 3.179332 5.204888 4.888940 5.901638 5.625302 1.788852 0.000000 6.077534 3.512275 2.138333 4.418747 2.832924 3.021052 4.513528 5.050932 4.125490 4.881897 3.238871 1.102381 5.637846 3.178803 2.629078 4.889409 5.204685 5.624727 5.901927 1.788835 1.801506 0.000000 2.271764 3.845735 4.556269 2.132439 4.767633 6.213393 6.396082 5.129208 3.997940 2.572115 3.387646 5.870366 1.107393 6.808379 6.803711 7.062089 7.065841 5.264591 5.270244 5.896816 6.503776 6.499067 0.000000 3.502667 2.768873 4.111497 2.141422 4.751151 6.234886 6.775655 5.779084 4.421666 3.257954 2.759186 5.155978 1.103157 6.595914 6.835316 7.579802 7.364574 6.199621 5.934934 4.933472 5.694190 5.974305 1.797653 0.000000 3.525051 2.739399 4.101639 2.141598 4.751633 6.236415 6.785015 5.793554 4.431355 3.271871 2.743640 5.139629 1.103215 6.831249 6.598176 7.378407 7.586295 5.956334 6.213085 4.910266 5.955946 5.682948 1.798115 1.789368 0.000000 1.1282186 0.7949296 0.4733264 -10.00289 -9.96637 -9.94282 -9.92474 -9.92048 -9.90889 -9.90887 -9.90269 -0.99875 -0.97530 -0.89632 -0.84996 -0.78393 -0.70002 -0.66923 -0.65389 -0.63271 -0.57833 -0.55962 -0.53257 -0.51723 -0.46320 -0.45345 -0.42798 -0.41848 -0.40784 -0.38932 -0.38430 -0.37772 -0.37122 -0.35658 -0.35550 -0.35213 -0.34827 -0.33869 -0.32101 -0.31952 -0.31565 -0.27832 -0.24132 -0.22773 -0.21084 -0.19434 -0.06011 -0.01844 0.05850 0.06522 0.07105 0.07743 0.08847 0.10277 0.10927 0.11209 0.12006 0.13303 0.14199 0.15370 0.15901 0.16074 0.17299 0.18164 0.18846 0.19045 0.20396 0.22376 0.22589 0.23707 0.24453 0.24461 0.25363 0.25779 0.26533 0.26563 0.28133 0.30084 0.30645 0.31190 0.31477 0.32767 0.33423 0.33726 0.36645 0.36868 0.37107 0.38517 0.39577 0.41057 0.43269 0.43563 0.45175 0.46102 0.49670 0.50186 0.50626 0.52965 0.55498 0.57469 0.58827 0.60773 0.62027 0.63035 0.69038 0.71199 0.74234 0.79305 0.80442 0.82275 0.82612 0.84387 0.87472 0.88846 0.91189 0.93858 0.95125 0.95531 0.97389 0.99177 1.00335 1.04710 1.06374 1.07130 1.08029 1.08930 1.13543 1.14962 1.15477 1.18021 1.19463 1.22957 1.26194 1.32089 1.42198 1.43592 1.51479 1.67640 1.71229 22.32842 22.41636 22.53954 22.56084 22.56174 22.59646 22.62296 22.68727 22.76055 31.48709 31.50773 41.55281 41.56999 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 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 -18.74432 -18.73710 -14.06294 -14.04584 -10.03507 -10.00289 -9.96637 -9.94282 -9.92474 -9.92048 -9.90889 -9.90887 -9.90269 -0.99875 -0.97530 -0.89632 -0.84996 -0.78393 -0.70002 -0.66923 -0.65389 -0.63271 -0.57833 -0.55962 -0.53257 -0.51723 -0.46320 -0.45345 -0.42798 -0.41848 -0.40784 -0.38932 -0.38430 -0.37772 -0.37122 -0.35658 -0.35550 -0.35213 -0.34827 -0.33869 -0.32101 -0.31952 -0.31565 -0.27832 -0.24132 -0.22773 -0.21084 -0.19434 -0.06011 -0.01844 0.05850 0.06522 0.07105 0.07743 0.08847 0.10277 0.10927 0.11209 0.12006 0.13303 0.14199 0.15370 0.15901 0.16074 0.17299 0.18164 0.18846 0.19045 0.20396 0.22376 0.22589 0.23707 0.24453 0.24461 0.25363 0.25779 0.26533 0.26563 0.28133 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13241 0.85926 0.96962 0.83378 1.30792 1.07387 1.03771 0.43577 0.20008 0.37048 1.13242 0.85927 0.96830 0.83593 1.13495 1.22088 1.06539 0.27480 0.35811 0.38871 1.15917 0.83106 0.82096 0.72653 0.96482 0.95978 1.16230 0.05507 0.09938 0.42297 1.15928 0.83095 0.82873 0.72334 0.96869 0.95031 1.14167 0.12242 0.06340 0.44419 1.17442 0.81386 0.76727 0.31109 0.85968 0.92717 0.77564 -0.04773 -0.00481 0.19665 1.17424 0.81419 0.72546 0.62812 0.84411 0.91181 0.93086 0.08805 0.12836 0.24283 1.17428 0.81425 0.72281 0.62788 0.89661 0.82955 0.93517 0.14960 0.04901 0.24855 1.17424 0.81422 0.72406 0.64660 0.84247 0.90229 0.93757 0.09804 0.12187 0.25124 1.17423 0.81392 0.74426 0.42118 0.90061 0.89852 0.84836 -0.01533 -0.07386 0.24429 1.17446 0.81388 0.79042 0.20135 0.88385 0.87464 0.76852 0.08490 0.09097 0.15965 1.17439 0.81435 0.78769 0.14658 0.85958 0.86465 0.80311 0.06936 0.11308 0.15557 1.17423 0.81438 0.73227 0.71106 0.99106 0.74756 0.95437 0.21714 0.08060 0.19956 1.17424 0.81438 0.73340 0.70250 0.78389 0.94407 0.96003 0.09113 0.18714 0.21870 0.51165 0.24833 0.51165 0.24831 0.51641 0.25086 0.51640 0.25086 0.51274 0.24790 0.51275 0.24787 0.49735 0.21965 0.51165 0.25579 0.51165 0.25579 0.50071 0.22819 0.50898 0.24541 0.50877 0.24516 -3.5317 3.2886 -0.0246 4.8258 -74.1101 -81.3146 -75.0835 -7.4344 -0.0255 -0.1812 2.7259 -4.4785 1.7526 -7.4344 -0.0255 -0.1812 -13.5848 48.1140 1.3292 -8.6173 -29.5103 -0.1014 1.4288 -1.4678 0.7075 -0.4714 -1740.0209 -1247.0835 -105.6696 -56.6978 -13.7296 24.5095 -4.7341 -11.3809 -4.0108 -495.0199 -290.6817 -209.6614 -2.5882 -4.2544 5.6568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:12,13,7,8,6,9,5,10,11,3,4,1,2/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:25O1O1NNC3CCCC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707759 0.000000 4.151428 2.353664 0.000000 2.365410 2.342439 2.399602 0.000000 3.648623 3.604848 1.388717 2.744576 0.000000 4.828079 4.921167 2.569425 4.254699 1.514445 0.000000 4.561307 6.026346 3.776578 4.788347 2.424740 1.569259 0.000000 3.096660 5.624732 3.726669 3.877791 2.399305 2.532397 1.571331 0.000000 2.421822 4.127722 2.429166 2.424278 1.376602 2.406907 2.428407 1.511329 0.000000 1.268291 3.696955 2.884516 1.451715 2.463045 3.782040 3.847795 2.642949 1.449052 0.000000 3.678270 1.266130 1.425790 1.406449 2.443849 3.867062 4.834368 4.360248 2.861596 2.547587 0.000000 5.627686 2.789946 1.476524 3.748081 2.503389 3.022668 4.525011 4.888698 3.782013 4.361027 2.484324 0.000000 2.803711 2.741827 3.739491 1.479982 4.224259 5.734642 6.204444 5.144601 3.790061 2.513988 2.446122 4.930388 0.000000 5.528251 5.181280 2.910604 4.798041 2.176912 1.107419 2.235333 3.299812 3.163183 4.460973 4.251224 3.016463 6.253060 0.000000 5.527615 5.182132 2.911129 4.797425 2.176795 1.107449 2.235391 3.298900 3.162370 4.460073 4.251298 3.018493 6.252583 1.774344 0.000000 5.182895 6.722703 4.477610 5.512006 3.184680 2.210149 1.103088 2.217009 3.189482 4.551178 5.553103 5.119720 6.906024 2.960350 2.370121 0.000000 5.181685 6.720676 4.476191 5.510825 3.183668 2.210040 1.103081 2.216998 3.188715 4.550263 5.551618 5.117914 6.904618 2.369897 2.961087 1.774690 0.000000 3.146183 6.167889 4.410593 4.290702 3.155267 3.298641 2.236157 1.105503 2.172140 2.979496 4.918828 5.599043 5.426189 4.205947 3.813620 2.379085 2.966495 0.000000 3.144866 6.167122 4.410481 4.290467 3.155402 3.299304 2.236173 1.105490 2.172089 2.979169 4.918549 5.598685 5.425608 3.815690 4.205803 2.965955 2.379101 1.768425 0.000000 6.032687 2.244834 2.088654 3.878261 3.377803 4.097112 5.563207 5.772743 4.517801 4.803096 2.478161 1.100119 4.796398 4.080971 4.081816 6.168246 6.166928 6.447993 6.448111 0.000000 6.113047 3.541609 2.133644 4.388615 2.831797 3.002657 4.512411 5.069453 4.135312 4.863630 3.214642 1.104102 5.601536 2.592264 3.151669 5.198199 4.878933 5.920786 5.644787 1.798420 0.000000 6.114258 3.544870 2.133511 4.389970 2.830264 2.998961 4.510009 5.068118 4.134669 4.864207 3.216266 1.104049 5.603842 3.144408 2.590553 4.878694 5.193762 5.644288 5.918964 1.798522 1.800538 0.000000 2.251904 3.817261 4.486324 2.087162 4.682704 6.142150 6.344645 5.080714 3.932173 2.497005 3.347611 5.800283 1.099696 6.730048 6.726068 7.014441 7.016326 5.226454 5.229980 5.786052 6.432073 6.430712 0.000000 3.555149 2.723605 4.071772 2.128854 4.711733 6.204683 6.774120 5.790855 4.417223 3.239035 2.737714 5.107586 1.102665 6.552877 6.791796 7.578016 7.362781 6.218111 5.956133 4.837328 5.647775 5.930198 1.810365 0.000000 3.570867 2.704335 4.064165 2.127970 4.710894 6.204234 6.779322 5.799728 4.422843 3.247652 2.726524 5.095943 1.102456 6.788071 6.551971 7.371751 7.580636 5.969865 6.226291 4.820657 5.915543 5.641992 1.811558 1.786146 0.000000 1.1183579 0.7895566 0.4696867 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4995 LenP2D= 17363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.13D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.019898960420 -609.085497482137 -0.065598521717 -609.216300233180 -0.130802751043 -608.514596399756 0.701703833424 -609.313176906364 -0.798580506608 -609.352614424146 -0.039437517782 -609.363859068584 -0.011244644439 -609.364191334537 -0.000332265952 -609.364220882456 -0.000029547919 -609.364223401714 -0.000002519258 -609.364306543000 -0.000083141286 -609.364306448357 0.000000094643 -609.364306809106 -0.000000360749 -609.364307024316 -0.000000215210 -609.364307047987 -0.000000023671 -609.364307050194 -0.000000002208 -609.364307050233 -0.000000000038 -609.364307050294 -0.000000000061 -609.364307050274 0.000000000019 -609.364307050 19 6.068750877822e+02 -3.064429516567e+03 1.026904622330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.38947505e+00 1.29382067e+00 -9.67327668e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002405193 -0.079118138 -0.000680782 0.058504003 0.031797932 0.001164404 -0.000211286 0.000179757 0.000023474 0.003119628 0.007544218 0.000005867 0.012395131 0.003221453 0.000208617 -0.001449989 0.007029761 0.000039684 -0.008121468 -0.001115707 -0.000104930 -0.002245403 -0.010592747 -0.000126418 -0.007803289 -0.006477672 -0.000173858 0.008522082 0.070578017 0.000703184 -0.053146088 -0.025086069 -0.001034267 0.007489980 0.001991999 0.000096077 -0.000357521 -0.003003887 -0.000235071 0.000945710 0.001631188 0.000477588 0.000968763 0.001653002 -0.000438436 -0.000440646 0.000373909 -0.000501930 -0.000442538 0.000372161 0.000483586 -0.000133414 -0.001205749 0.000439952 -0.000116174 -0.001196697 -0.000462066 -0.005160814 -0.007401850 -0.000132760 -0.001930831 -0.000385882 0.000744260 -0.001908457 -0.000378897 -0.000781049 -0.004825269 0.005854987 0.000104557 -0.000515149 0.001825418 -0.000140891 -0.000731766 0.001909494 0.000321209 0.079118138 0.016336949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -609.373611548602 -609.373609583086 0.000001965517 -609.373571518901 0.000038064184 -609.373687019701 -0.000115500799 -609.373688261935 -0.000001242235 -609.373688483879 -0.000000221944 -609.373688502860 -0.000000018981 -609.373688505375 -0.000000002515 -609.373688505501 -0.000000000126 -609.373688505529 -0.000000000028 -609.373688505528 0.000000000001 -609.373688506 11 6.065000996849e+02 -3.056785521719e+03 1.023248402341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 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 -18.745081 -18.737021 -14.071649 -14.055008 -10.039094 -10.006485 -9.971454 -9.944877 -9.929279 -9.919621 -9.916930 -9.913981 -9.908323 -0.982401 -0.944884 -0.898638 -0.854739 -0.783324 -0.702993 -0.672275 -0.660895 -0.635659 -0.583823 -0.565209 -0.536578 -0.515853 -0.466464 -0.455502 -0.428631 -0.419166 -0.409588 -0.389738 -0.385501 -0.381049 -0.372187 -0.356653 -0.354384 -0.347854 -0.342182 -0.338657 -0.324092 -0.321536 -0.314968 -0.280534 -0.235266 -0.228712 -0.207165 -0.198837 -0.066787 -0.030439 0.056439 0.061754 0.062176 0.075638 0.087511 0.101100 0.104738 0.109383 0.117229 0.130000 0.138957 0.149619 0.156999 0.158236 0.166280 0.179748 0.186763 0.187921 0.198734 0.221935 0.222405 0.234065 0.240693 0.242823 0.251366 0.255498 0.263235 0.263762 0.276225 0.295431 0.301038 0.309753 0.312640 0.324906 0.331971 0.339318 0.358155 0.363046 0.369275 0.381078 0.391406 0.409410 0.423465 0.433437 0.441884 0.456179 0.479945 0.486995 0.498599 0.505582 0.538692 0.553432 0.575108 0.605325 0.617856 0.626942 0.683992 0.707387 0.740958 0.786346 0.801589 0.821243 0.822856 0.835111 0.877198 0.887020 0.908444 0.933247 0.952170 0.954742 0.968239 0.987263 1.006382 1.041586 1.059888 1.066674 1.081754 1.094079 1.135170 1.153315 1.154999 1.185825 1.189300 1.226676 1.255541 1.316670 1.419649 1.433486 1.506812 1.677931 1.710252 22.321960 22.408786 22.537888 22.558947 22.562923 22.588802 22.617129 22.675440 22.749157 31.479152 31.500807 41.550647 41.566586 29.117594 29.117497 22.045088 22.045336 15.958469 15.956475 15.954256 15.956930 15.957045 15.957008 15.952048 15.958680 15.957555 2.226922 2.535882 2.177762 2.186870 1.527392 1.456358 1.565998 1.733525 1.566546 1.748154 1.677006 1.444637 1.384916 1.470825 0.992947 1.010037 1.523675 1.078943 1.994505 1.342720 1.820412 1.002902 1.315613 1.144870 1.836165 1.476678 1.872232 1.465263 1.333647 1.291860 1.487081 2.372542 2.062891 2.443613 1.744679 1.901344 2.194321 1.646771 1.180783 2.064149 1.110463 1.529643 1.389087 1.691427 1.186734 0.972765 1.492488 1.315877 2.047504 1.109103 1.530199 1.637320 0.869719 1.197948 1.537523 1.500615 1.652265 1.612672 1.176950 1.492381 1.424415 1.814862 1.677544 1.242521 1.389498 1.762887 2.239138 2.116508 1.885098 1.301439 1.963532 2.141167 1.011331 1.811736 0.971518 2.205146 2.618179 1.999674 1.392693 2.263414 1.270676 2.679050 2.057528 3.170114 2.241173 1.951874 1.493016 2.932949 3.065704 2.506884 2.204914 2.208294 2.239023 2.375665 2.548627 2.492061 2.642500 2.542251 2.580696 3.037359 2.994920 2.908838 2.840121 2.992026 3.035556 2.739770 3.032196 2.999606 2.507362 2.781032 2.732311 2.526676 2.684399 2.546070 2.684148 2.842718 2.608088 2.923501 2.885899 2.738380 2.981143 2.766109 2.818876 3.622047 4.166113 3.207072 5.180110 5.189204 57.404459 57.399765 57.400505 57.408341 57.395740 57.401155 57.399548 57.374014 57.398091 80.074186 80.072566 105.844616 105.843466 6.065000996849D+02 PT593.600S 2017-11-14T21:36:20.000+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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.220894 -0.238752 -0.202040 -0.232987 0.226755 -0.488035 -0.447702 -0.512607 0.043823 0.157373 0.211623 -0.622235 -0.609481 0.240028 0.240045 0.232729 0.232734 0.239354 0.239376 0.282996 0.232553 0.232556 0.271105 0.245614 0.246070 0.00000 -10.00648 -9.97145 -9.94488 -9.92928 -9.91962 -9.91693 -9.91398 -9.90832 -0.98240 -0.94488 -0.89864 -0.85474 -0.78332 -0.70299 -0.67228 -0.66089 -0.63566 -0.58382 -0.56521 -0.53658 -0.51585 -0.46646 -0.45550 -0.42863 -0.41917 -0.40959 -0.38974 -0.38550 -0.38105 -0.37219 -0.35665 -0.35438 -0.34785 -0.34218 -0.33866 -0.32409 -0.32154 -0.31497 -0.28053 -0.23527 -0.22871 -0.20717 -0.19884 -0.06679 -0.03044 0.05644 0.06175 0.06218 0.07564 0.08751 0.10110 0.10474 0.10938 0.11723 0.13000 0.13896 0.14962 0.15700 0.15824 0.16628 0.17975 0.18676 0.18792 0.19873 0.22194 0.22240 0.23407 0.24069 0.24282 0.25137 0.25550 0.26323 0.26376 0.27623 0.29543 0.30104 0.30975 0.31264 0.32491 0.33197 0.33932 0.35815 0.36305 0.36927 0.38108 0.39141 0.40941 0.42347 0.43344 0.44188 0.45618 0.47995 0.48700 0.49860 0.50558 0.53869 0.55343 0.57511 0.60533 0.61786 0.62694 0.68399 0.70739 0.74096 0.78635 0.80159 0.82124 0.82286 0.83511 0.87720 0.88702 0.90844 0.93325 0.95217 0.95474 0.96824 0.98726 1.00638 1.04159 1.05989 1.06667 1.08175 1.09408 1.13517 1.15332 1.15500 1.18583 1.18930 1.22668 1.25554 1.31667 1.41965 1.43349 1.50681 1.67793 1.71025 22.32196 22.40879 22.53789 22.55895 22.56292 22.58880 22.61713 22.67544 22.74916 31.47915 31.50081 41.55065 41.56659 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 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 -18.74508 -18.73702 -14.07165 -14.05501 -10.03909 -10.00648 -9.97145 -9.94488 -9.92928 -9.91962 -9.91693 -9.91398 -9.90832 -0.98240 -0.94488 -0.89864 -0.85474 -0.78332 -0.70299 -0.67228 -0.66089 -0.63566 -0.58382 -0.56521 -0.53658 -0.51585 -0.46646 -0.45550 -0.42863 -0.41917 -0.40959 -0.38974 -0.38550 -0.38105 -0.37219 -0.35665 -0.35438 -0.34785 -0.34218 -0.33866 -0.32409 -0.32154 -0.31497 -0.28053 -0.23527 -0.22871 -0.20717 -0.19884 -0.06679 -0.03044 0.05644 0.06175 0.06218 0.07564 0.08751 0.10110 0.10474 0.10938 0.11723 0.13000 0.13896 0.14962 0.15700 0.15824 0.16628 0.17975 0.18676 0.18792 0.19873 0.22194 0.22240 0.23407 0.24069 0.24282 0.25137 0.25550 0.26323 0.26376 0.27623 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5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85918 0.97337 0.85936 1.30911 1.02901 1.03653 0.45247 0.22033 0.38760 1.13251 0.85920 0.97141 0.86028 1.09650 1.21796 1.06816 0.28479 0.38068 0.40535 1.15915 0.83106 0.82212 0.71521 0.96812 0.96957 1.15756 0.04594 0.09432 0.41782 1.15926 0.83097 0.82868 0.71610 0.97574 0.95475 1.13599 0.11787 0.05864 0.43686 1.17443 0.81388 0.76647 0.32074 0.85538 0.92632 0.77602 -0.03827 -0.00441 0.20321 1.17427 0.81419 0.72480 0.63834 0.83877 0.90709 0.92870 0.09008 0.13098 0.24004 1.17431 0.81425 0.72257 0.63900 0.89176 0.82076 0.93498 0.15124 0.05442 0.24129 1.17427 0.81422 0.72440 0.65335 0.83401 0.89817 0.93957 0.09993 0.12179 0.24665 1.17427 0.81392 0.74615 0.42694 0.90006 0.89392 0.83632 -0.03066 -0.07971 0.24046 1.17452 0.81392 0.78769 0.24075 0.87483 0.85994 0.75907 0.09488 0.07695 0.17307 1.17442 0.81437 0.78725 0.15418 0.85514 0.85352 0.79982 0.06308 0.12056 0.16386 1.17422 0.81436 0.73386 0.71119 0.99960 0.74357 0.95454 0.20988 0.07551 0.19916 1.17423 0.81435 0.73542 0.70166 0.78434 0.94676 0.96228 0.08500 0.17928 0.21887 0.51089 0.24901 0.51087 0.24893 0.51563 0.25252 0.51563 0.25248 0.51191 0.24553 0.51191 0.24547 0.50096 0.21285 0.51075 0.25667 0.51078 0.25675 0.50336 0.22606 0.50857 0.24430 0.50853 0.24404 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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.259482 -0.276819 -0.180868 -0.214863 0.206211 -0.487254 -0.444572 -0.506346 0.078346 0.144364 0.213786 -0.615895 -0.602193 0.240095 0.240191 0.231851 0.231888 0.242563 0.242622 0.286185 0.232583 0.232469 0.270587 0.247124 0.247425 0.00000 -1.52611776e+00 1.38251911e+00 -1.35591016e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8790 3.5140 -0.0345 5.2341 -74.7994 -82.5908 -75.2676 -7.4558 -0.0418 -0.1905 2.7532 -5.0382 2.2850 -7.4558 -0.0418 -0.1905 -18.9020 51.2744 1.2708 -11.7584 -30.4454 -0.2050 0.8034 -1.0542 0.6625 -0.5358 -1757.2668 -1270.4889 -106.0006 -63.8826 -14.1275 17.6199 -5.0959 -11.7664 -4.2497 -502.0905 -292.5655 -211.4933 -2.7738 -4.3935 3.0490 0 -609.3736885 3.461E-9 3.656E-4 2.0469334,-3.7457833,1.6988499,-5.5432068,-0.0310469,-0.1416486 C01 [X(C9H12N2O2)] -1.5261178 1.3825191 -0.0135591 @ -0.000180764 0.000413922 -0.000072237 -0.000566109 -0.000227765 -0.000077410 0.001062834 -0.000126461 -0.000031000 -0.000970404 -0.001590068 -0.000097008 -0.001162030 0.000099287 -0.000031783 0.000133887 -0.000023344 0.000021165 0.000156064 0.000075373 -0.000000960 0.000138163 0.000158350 -0.000002607 -0.000076277 -0.000082223 -0.000059303 0.001344631 0.000295121 0.000192169 0.000255969 0.001050827 0.000177555 -0.000264458 0.000204121 -0.000014574 0.000206377 0.000078892 0.000030821 -0.000035734 -0.000022503 -0.000035575 -0.000028881 -0.000028766 0.000027304 -0.000031746 0.000003851 0.000061465 -0.000025488 0.000003949 -0.000056402 0.000009271 -0.000057278 0.000025418 0.000014010 -0.000057944 -0.000028539 -0.000012027 -0.000005771 0.000004936 0.000074394 -0.000041825 0.000039184 0.000058256 -0.000046955 -0.000027123 -0.000017884 -0.000049030 -0.000015606 -0.000049480 0.000010383 -0.000030004 -0.000032574 -0.000034145 0.000000114 168.10849999999994 AuxInfo=1/0/N:12,13,7,8,6,9,5,10,11,3,4,1,2/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:25O1O1NNC3CCCC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000206369 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:12,13,7,8,6,9,5,10,11,3,4,1,2/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:25O1O1NNC3CCCC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6458.inp" -scrdir="/scratch/" chk=000206369-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 000206369 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 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001553 0.000362 0.022621 0.005135 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.677143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 817.6633617194 154 360 154 48 48 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 25 25 25 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 0 168.10849999999994 AuxInfo=1/0/N:12,13,7,8,6,9,5,10,11,3,4,1,2/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:25O1O1NNC3CCCC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707759 0.000000 4.151427 2.353664 0.000000 2.365410 2.342439 2.399602 0.000000 3.648623 3.604848 1.388716 2.744576 0.000000 4.828079 4.921167 2.569425 4.254699 1.514445 0.000000 4.561307 6.026346 3.776578 4.788347 2.424740 1.569260 0.000000 3.096661 5.624732 3.726668 3.877792 2.399304 2.532397 1.571330 0.000000 2.421821 4.127722 2.429166 2.424277 1.376602 2.406908 2.428407 1.511329 0.000000 1.268292 3.696955 2.884515 1.451715 2.463044 3.782041 3.847795 2.642950 1.449052 0.000000 3.678269 1.266130 1.425790 1.406448 2.443848 3.867062 4.834367 4.360248 2.861596 2.547587 0.000000 5.627685 2.789945 1.476524 3.748080 2.503389 3.022668 4.525011 4.888698 3.782013 4.361027 2.484324 0.000000 2.803711 2.741827 3.739491 1.479982 4.224258 5.734642 6.204444 5.144601 3.790060 2.513987 2.446122 4.930387 0.000000 5.528251 5.181279 2.910603 4.798040 2.176912 1.107418 2.235333 3.299811 3.163183 4.460972 4.251223 3.016463 6.253059 0.000000 5.527614 5.182131 2.911129 4.797424 2.176795 1.107448 2.235392 3.298899 3.162370 4.460072 4.251297 3.018492 6.252583 1.774343 0.000000 5.182895 6.722703 4.477611 5.512007 3.184681 2.210150 1.103089 2.217009 3.189483 4.551179 5.553103 5.119721 6.906025 2.960350 2.370122 0.000000 5.181685 6.720676 4.476190 5.510825 3.183668 2.210040 1.103081 2.216997 3.188715 4.550262 5.551617 5.117914 6.904618 2.369897 2.961087 1.774691 0.000000 3.146183 6.167889 4.410593 4.290702 3.155267 3.298642 2.236157 1.105504 2.172140 2.979496 4.918828 5.599043 5.426189 4.205947 3.813620 2.379085 2.966495 0.000000 3.144865 6.167121 4.410480 4.290467 3.155402 3.299304 2.236173 1.105490 2.172089 2.979169 4.918549 5.598684 5.425608 3.815690 4.205803 2.965955 2.379101 1.768425 0.000000 6.032687 2.244833 2.088654 3.878261 3.377804 4.097112 5.563207 5.772744 4.517801 4.803096 2.478161 1.100120 4.796398 4.080971 4.081816 6.168247 6.166928 6.447994 6.448111 0.000000 6.113047 3.541609 2.133644 4.388616 2.831798 3.002657 4.512412 5.069453 4.135313 4.863630 3.214643 1.104102 5.601536 2.592264 3.151669 5.198200 4.878934 5.920787 5.644787 1.798421 0.000000 6.114258 3.544869 2.133511 4.389970 2.830265 2.998961 4.510010 5.068118 4.134670 4.864207 3.216266 1.104049 5.603842 3.144408 2.590554 4.878695 5.193763 5.644289 5.918964 1.798522 1.800537 0.000000 2.251904 3.817261 4.486324 2.087163 4.682704 6.142151 6.344645 5.080714 3.932172 2.497005 3.347611 5.800283 1.099695 6.730048 6.726067 7.014441 7.016326 5.226454 5.229980 5.786051 6.432073 6.430712 0.000000 3.555149 2.723605 4.071772 2.128854 4.711733 6.204683 6.774120 5.790856 4.417222 3.239035 2.737714 5.107586 1.102665 6.552877 6.791795 7.578016 7.362781 6.218111 5.956132 4.837327 5.647775 5.930198 1.810365 0.000000 3.570867 2.704336 4.064165 2.127970 4.710893 6.204235 6.779323 5.799729 4.422843 3.247652 2.726525 5.095943 1.102456 6.788071 6.551971 7.371752 7.580636 5.969865 6.226290 4.820656 5.915543 5.641992 1.811558 1.786146 0.000000 C9H12N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:12,13,7,8,6,9,5,10,11,3,4,1,2/CRV:6.3,7.3,8.3,9.3,12.1,13.1/rA:25O1O1NNC3CCCC3C3C3CCHHHHHHHHHHHH/rB:;;;s3;s5;s6;s7;s5s8;s1s4s9;s2s3s4;s3;s4;s6;s6;s7;s7;s8;s8;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1183580 0.7895566 0.4696867 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= 5253 NPrTT= 26874 LenC2= 4995 LenP2D= 17363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.13D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.019330552751 -609.065612147796 -0.046281595045 -609.215290882082 -0.149678734286 -608.353997277980 0.861293604102 -609.311868500566 -0.957871222586 -609.350758611515 -0.038890110950 -609.372641914305 -0.021883302790 -609.373443876518 -0.000801962213 -609.373513337199 -0.000069460681 -609.373515152620 -0.000001815421 -609.373692789425 -0.000177636804 -609.373692570364 0.000000219060 -609.373693118352 -0.000000547988 -609.373693279506 -0.000000161154 -609.373693309376 -0.000000029871 -609.373693312209 -0.000000002833 -609.373693312362 -0.000000000153 -609.373693312433 -0.000000000071 -609.373693312448 -0.000000000015 -609.373693312 19 6.065000272946e+02 -3.056785431003e+03 1.023248348677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 3.62D+02 1.46D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.93D+02 2.01D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 5.95D-01 7.22D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 2.61D-04 1.84D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 4.44D-08 2.87D-05. 6 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 4.77D-12 2.43D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 6.28D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.705 0.508 139.024 0.039 -0.019 67.888 223.759 9.874 312.846 0.083 -0.060 111.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.300S 2017-11-14T21:40:55.000+01:00 -18.74509 -18.73702 -14.07165 -14.05501 -10.03910 -10.00649 -9.97146 -9.94488 -9.92928 -9.91962 -9.91693 -9.91398 -9.90832 -0.98240 -0.94488 -0.89864 -0.85474 -0.78332 -0.70300 -0.67228 -0.66090 -0.63566 -0.58382 -0.56521 -0.53658 -0.51585 -0.46646 -0.45550 -0.42863 -0.41917 -0.40959 -0.38974 -0.38550 -0.38105 -0.37219 -0.35665 -0.35438 -0.34786 -0.34218 -0.33866 -0.32409 -0.32154 -0.31497 -0.28054 -0.23527 -0.22871 -0.20717 -0.19884 -0.06679 -0.03044 0.05644 0.06176 0.06217 0.07563 0.08751 0.10110 0.10473 0.10939 0.11723 0.12999 0.13895 0.14962 0.15699 0.15823 0.16628 0.17972 0.18676 0.18791 0.19873 0.22194 0.22240 0.23406 0.24068 0.24281 0.25137 0.25549 0.26322 0.26376 0.27623 0.29542 0.30103 0.30977 0.31265 0.32492 0.33196 0.33933 0.35815 0.36305 0.36927 0.38107 0.39141 0.40941 0.42347 0.43346 0.44188 0.45617 0.47994 0.48699 0.49859 0.50557 0.53868 0.55343 0.57510 0.60532 0.61784 0.62694 0.68399 0.70737 0.74095 0.78634 0.80159 0.82125 0.82285 0.83511 0.87718 0.88701 0.90844 0.93325 0.95216 0.95474 0.96823 0.98726 1.00638 1.04159 1.05988 1.06666 1.08175 1.09408 1.13517 1.15332 1.15499 1.18583 1.18930 1.22668 1.25554 1.31666 1.41964 1.43349 1.50681 1.67795 1.71025 22.32196 22.40878 22.53788 22.55895 22.56292 22.58880 22.61713 22.67544 22.74915 31.47915 31.50080 41.55064 41.56659 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 O O N N C C C C C C C C C H H H H H H H H H H H H -0.259453 -0.276826 -0.181047 -0.214902 0.206383 -0.487303 -0.444496 -0.506405 0.078276 0.144288 0.213954 -0.615946 -0.602242 0.240113 0.240212 0.231837 0.231875 0.242572 0.242630 0.286198 0.232609 0.232497 0.270596 0.247140 0.247439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.259453 -0.276826 -0.181047 -0.214902 0.206383 -0.006978 0.019216 -0.021203 0.078276 0.144288 0.213954 0.135359 0.162933 0.00000 -1.59055780e+00 1.30790908e+00 -1.35780262e-03 1.37705122e+02 5.07833371e-01 1.39024168e+02 3.92790440e-02 -1.91082148e-02 6.78881364e+01 -98.9416 -12.4456 -0.0008 -0.0007 -0.0005 9.0102 9.6542 81.2161 106.7352 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 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 -98.9313 81.1420 106.7122 117.0743 120.9744 151.5307 161.5520 254.3218 292.1150 308.0196 309.4156 357.5183 392.9204 421.6311 476.1664 514.2222 536.9964 623.7956 705.8038 725.4068 735.3354 736.3380 757.2808 870.2390 904.9768 923.4214 933.6713 1022.4069 1034.7979 1042.0113 1054.1636 1123.4133 1128.9972 1129.1670 1146.9198 1192.7446 1214.3861 1232.8906 1239.9126 1252.4019 1265.0540 1298.4723 1313.7916 1347.4173 1407.0245 1429.2754 1448.8658 1459.6248 1471.5531 1474.6950 1476.5657 1484.9279 1489.5800 1493.5852 1580.3150 1630.3598 1660.1886 2979.6229 2993.8031 2998.3322 3009.3210 3024.1983 3029.8618 3041.4655 3080.1481 3089.1042 3100.0357 3125.0816 3137.5712 1.5984 3.4222 2.2120 1.2545 1.3302 3.1826 2.4821 3.7742 4.7007 4.3545 2.8093 4.2653 8.3050 5.9672 7.2928 6.2101 3.7337 5.3928 7.3193 5.7419 6.0267 5.4520 1.2266 4.6226 1.4512 2.5533 4.4476 3.1071 3.4054 1.7330 3.8312 1.2931 2.5542 1.3249 1.1749 1.2020 1.7939 2.5871 1.0730 3.7977 1.7898 1.8477 1.9308 4.6130 1.4061 1.2794 1.5329 1.3423 1.0805 1.0469 1.0578 1.3069 1.1581 1.0443 9.1189 9.4315 9.0451 1.0588 1.0351 1.0599 1.0329 1.1024 1.0619 1.1032 1.1029 1.1049 1.1020 1.0991 1.1022 0.0092 0.0133 0.0148 0.0101 0.0115 0.0431 0.0382 0.1438 0.2363 0.2434 0.1585 0.3212 0.7554 0.6250 0.9742 0.9675 0.6344 1.2364 2.1483 1.7802 1.9200 1.7416 0.4145 2.0626 0.7003 1.2828 2.2844 1.9136 2.1485 1.1087 2.5084 0.9615 1.9182 0.9953 0.9105 1.0075 1.5587 2.3169 0.9719 3.5096 1.6876 1.8355 1.9635 4.9345 1.6401 1.5399 1.8959 1.6849 1.3786 1.3414 1.3587 1.6979 1.5139 1.3726 13.4177 14.7706 14.6885 5.5383 5.4661 5.6138 5.5112 5.9402 5.7436 6.0126 6.1648 6.2123 6.2395 6.3243 6.3927 0.5107 0.2692 5.5947 2.4430 0.5711 4.1702 1.9178 3.3240 0.3269 0.0174 1.5499 10.2481 23.8134 8.5492 10.6567 1.3230 2.2595 11.1013 0.0043 0.8432 27.5049 0.2840 4.3473 3.8606 0.5699 6.8539 18.1206 20.8146 8.5295 0.0310 22.4400 0.1580 27.9941 0.6556 0.0415 0.1618 1.9541 6.0816 0.2424 9.1900 0.3456 25.3943 40.3046 22.8706 7.4653 77.4990 53.4639 70.4131 5.5201 16.2347 6.1206 100.6446 68.8055 21.0298 323.7063 194.7219 385.0036 18.5569 60.3555 22.7544 27.5734 8.5296 53.7662 6.5075 21.0782 41.6700 18.8557 0.3329 0.9752 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.21 -0.27 0.02 -0.21 -0.26 -0.31 -0.02 0.40 0.31 0.02 0.40 -0.01 0.19 -0.25 0.01 -0.19 -0.25 0.00 0.00 -0.04 0.04 0.00 0.03 -0.04 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.22 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 0.00 -0.14 -0.07 0.05 -0.16 0.07 -0.05 -0.16 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