Gaussian 09 GINC-KIMIK2030 CBGUSER 000233224 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:6,13,11,12,7,8,9,10,14,15,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:28ON2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s5;s7;s8;s11s12;s2s9;s2s10;s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32309.inp" -scrdir="/scratch/" chk=000233224.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233224 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 3 23 14 15 4 5 6 7 8 9 10 16 17 18 11 19 12 20 14 21 15 22 13 24 13 25 26 27 28 1.4497 0.9782 1.3588 1.3585 1.5243 1.5255 1.5303 1.4 1.4035 1.4015 1.3997 1.0999 1.0952 1.096 1.399 1.0886 1.3962 1.0928 1.4036 1.0874 1.4038 1.092 1.3977 1.0887 1.3992 1.089 1.0887 1.0959 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 14 1 1 1 4 4 5 3 3 7 3 3 9 3 3 3 16 16 17 4 4 11 4 4 12 5 5 14 5 5 15 7 7 13 8 8 13 11 11 12 2 2 9 2 2 10 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 15 4 5 6 5 6 6 7 8 8 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 14 21 21 15 22 22 13 24 24 13 25 25 12 26 26 9 27 27 10 28 28 110.369 117.8025 108.1535 104.6071 107.678 111.0547 114.2383 110.5664 121.9925 118.3898 119.6095 120.2625 120.6502 119.0793 110.0374 112.0923 112.2077 107.3873 106.9876 107.8788 120.0263 120.6498 119.3239 120.2466 119.3152 120.438 118.6118 121.0286 120.355 118.7277 120.1681 121.1025 120.2396 119.7859 119.9745 120.0316 119.9237 120.0443 119.844 120.1039 120.0518 122.9294 115.9606 121.1099 122.8488 116.0121 121.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 23 23 23 15 15 14 14 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 4 4 19 19 4 4 20 20 5 5 21 21 5 5 22 22 7 7 24 24 8 8 25 25 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 14 14 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 4 5 6 9 27 10 28 7 8 7 8 7 8 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 19 11 19 12 20 12 20 14 21 14 21 15 22 15 22 13 24 13 24 13 25 13 25 2 27 2 27 2 28 2 28 12 26 12 26 11 26 11 26 -61.2709 -179.7057 62.6435 0.1743 -179.7441 -0.2758 179.7679 146.6596 -34.384 -99.0973 79.8591 26.7858 -154.2578 167.2522 -13.787 50.8077 -130.2315 -77.0925 101.8683 46.7499 -72.6777 165.7491 166.8898 47.4622 -74.1109 -66.9717 173.6007 52.0276 179.4611 -0.5076 0.5171 -179.4516 -179.5601 0.2663 -0.5781 179.2483 178.8718 -1.91 -0.1052 179.1129 -178.9615 1.5081 0.0115 -179.5189 -0.1485 179.9108 179.8207 -0.12 0.2683 -179.9873 -179.5561 0.1883 0.013 179.9272 -179.2106 0.7036 0.1864 -179.8595 179.7122 -0.3337 -0.1638 -179.9976 179.7768 -0.057 0.1037 179.9376 -179.6404 0.1935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6377 LenP2D= 21879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.98D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00394 0.00437 0.00764 0.01400 0.01440 0.01973 0.02055 0.02062 0.02067 0.02084 0.02092 0.02098 0.02103 0.02106 0.02110 0.02112 0.02115 0.02123 0.02159 0.02219 0.05311 0.05445 0.05782 0.08469 0.09144 0.14921 0.15794 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16020 0.16081 0.16141 0.16371 0.17208 0.18442 0.21982 0.21999 0.22049 0.22754 0.23220 0.23814 0.25142 0.26204 0.29065 0.29851 0.32556 0.33717 0.34113 0.34137 0.34142 0.34295 0.34467 0.34651 0.34936 0.34961 0.34996 0.35098 0.35227 0.38464 0.41258 0.41662 0.42008 0.43693 0.45038 0.45384 0.45586 0.45849 0.45930 0.48299 0.50425 0.52218 0.52482 RFO step: Lambda=-1.50540700D-07. 1 2 0.00115428 0.00000086 0.00000084 0.00000023 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 R28 R29 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 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 D67 D68 2.81574 1.87274 2.58441 2.58298 2.91339 2.90718 2.92747 2.67641 2.68558 2.67664 2.67349 2.08351 2.08990 2.08636 2.67414 2.06913 2.66420 2.06979 2.66816 2.07000 2.67165 2.06415 2.66802 2.07085 2.67564 2.07072 2.07057 2.07148 2.07150 1.88275 2.03238 1.89915 1.83558 1.89149 1.94480 1.98502 1.90111 2.14675 2.06442 2.07202 2.10964 2.11765 2.05479 1.89622 1.93748 1.95325 1.89539 1.88532 1.89467 2.10515 2.10070 2.07733 2.10714 2.07441 2.10163 2.08091 2.11088 2.09124 2.07756 2.09226 2.11327 2.09878 2.08953 2.09488 2.09741 2.09163 2.09414 2.08587 2.09830 2.09901 2.15886 2.01912 2.10519 2.16185 2.01810 2.10323 -0.95951 -3.04502 1.20712 0.00103 -3.13490 -0.00509 3.13654 2.31785 -0.82547 -1.94924 1.19062 0.20772 -2.93561 2.86733 -0.32591 0.81248 -2.38076 -1.39141 1.69853 0.92880 -1.15427 3.00900 3.04322 0.96015 -1.15977 -1.05943 3.14069 1.02077 -3.14032 -0.00220 0.00302 3.14113 3.14150 0.00160 -0.00175 3.14153 3.08781 -0.07269 -0.00394 3.11875 -3.09127 0.06468 0.00023 -3.12699 -0.00265 3.14012 -3.14081 0.00196 0.00011 3.14009 3.13999 -0.00322 0.00346 3.13912 -3.11944 0.01623 0.00453 -3.13710 3.13158 -0.01005 0.00095 -3.13962 3.14137 0.00079 0.00030 3.14088 -3.13967 0.00090 -0.00018 0.00001 -0.00006 -0.00001 0.00003 0.00005 0.00002 0.00005 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00004 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00016 -0.00009 -0.00007 -0.00004 0.00010 0.00020 -0.00001 0.00005 0.00005 0.00005 0.00001 0.00004 0.00003 0.00005 0.00007 0.00003 0.00006 0.00000 0.00007 -0.00001 0.00006 0.00001 0.00004 0.00001 0.00007 0.00001 0.00002 0.00000 -0.00001 0.00009 0.00012 0.00000 -0.00017 0.00008 0.00015 -0.00011 0.00005 -0.00009 0.00009 0.00000 0.00007 -0.00011 0.00003 -0.00002 0.00021 0.00016 -0.00016 -0.00013 -0.00007 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00003 0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00004 -0.00007 0.00000 0.00007 0.00032 0.00024 0.00023 0.00000 -0.00001 0.00006 0.00006 0.00038 0.00071 0.00026 0.00059 0.00036 0.00069 0.00010 0.00006 0.00012 0.00008 0.00012 0.00009 -0.00076 -0.00068 -0.00084 -0.00078 -0.00070 -0.00086 -0.00063 -0.00055 -0.00071 0.00030 0.00038 -0.00003 0.00005 -0.00030 -0.00038 0.00001 -0.00007 0.00005 0.00013 0.00009 0.00017 0.00000 -0.00001 -0.00003 -0.00004 0.00007 0.00000 -0.00001 -0.00008 -0.00003 -0.00003 0.00005 0.00005 -0.00008 -0.00006 -0.00016 -0.00014 -0.00004 -0.00004 -0.00003 -0.00003 -0.00009 -0.00010 -0.00001 -0.00002 0.00007 0.00007 0.00006 0.00007 -0.00041 0.00004 -0.00013 -0.00003 0.00008 0.00011 0.00001 0.00009 -0.00006 -0.00011 0.00004 0.00005 0.00001 -0.00001 -0.00005 -0.00004 0.00002 0.00003 0.00008 0.00004 0.00005 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00004 0.00005 -0.00004 0.00021 0.00016 -0.00042 0.00024 -0.00014 0.00011 -0.00008 -0.00003 -0.00008 -0.00002 0.00013 -0.00005 0.00006 0.00009 -0.00006 -0.00015 0.00010 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00005 -0.00009 -0.00001 0.00009 -0.00011 0.00001 0.00010 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00004 0.00002 0.00011 -0.00013 0.00000 0.00003 -0.00003 0.00258 0.00298 0.00296 0.00055 -0.00009 0.00007 -0.00023 0.00099 0.00027 0.00098 0.00027 0.00065 -0.00007 -0.00139 -0.00088 -0.00125 -0.00074 -0.00116 -0.00065 -0.00003 0.00004 -0.00019 0.00019 0.00026 0.00004 -0.00029 -0.00022 -0.00045 -0.00047 -0.00023 0.00025 0.00049 0.00044 0.00006 -0.00025 -0.00062 0.00052 0.00022 0.00003 -0.00026 0.00005 -0.00023 0.00054 0.00026 -0.00003 0.00005 -0.00026 -0.00019 0.00003 -0.00003 0.00041 0.00035 -0.00061 0.00006 -0.00032 0.00035 -0.00062 -0.00030 -0.00034 -0.00002 -0.00020 -0.00025 -0.00027 -0.00033 0.00020 0.00025 0.00026 0.00031 -0.00056 -0.00005 -0.00020 -0.00007 0.00018 0.00031 0.00000 0.00014 0.00000 -0.00006 0.00005 0.00009 0.00004 0.00004 0.00002 -0.00001 0.00008 0.00003 0.00015 0.00003 0.00011 -0.00002 0.00007 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00013 0.00017 -0.00005 0.00005 0.00024 -0.00027 0.00013 -0.00010 0.00001 0.00001 -0.00003 -0.00001 -0.00013 0.00016 -0.00007 0.00027 0.00024 -0.00023 -0.00028 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00007 -0.00008 -0.00012 -0.00004 0.00015 -0.00011 0.00001 0.00010 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 -0.00003 0.00012 -0.00009 -0.00007 0.00003 0.00004 0.00290 0.00321 0.00319 0.00055 -0.00010 0.00013 -0.00018 0.00137 0.00098 0.00124 0.00086 0.00101 0.00062 -0.00130 -0.00082 -0.00113 -0.00066 -0.00104 -0.00056 -0.00079 -0.00063 -0.00103 -0.00059 -0.00043 -0.00083 -0.00092 -0.00076 -0.00116 -0.00017 0.00015 0.00021 0.00054 0.00014 -0.00032 -0.00023 -0.00069 0.00057 0.00036 0.00012 -0.00009 0.00005 -0.00023 0.00051 0.00022 0.00004 0.00005 -0.00028 -0.00027 0.00000 -0.00006 0.00046 0.00040 -0.00068 0.00000 -0.00047 0.00021 -0.00066 -0.00034 -0.00038 -0.00005 -0.00028 -0.00034 -0.00029 -0.00035 0.00026 0.00032 0.00032 0.00038 2.81518 1.87269 2.58421 2.58291 2.91357 2.90750 2.92747 2.67655 2.68558 2.67658 2.67354 2.08359 2.08994 2.08640 2.67416 2.06913 2.66428 2.06982 2.66830 2.07002 2.67176 2.06413 2.66808 2.07088 2.67569 2.07074 2.07060 2.07149 2.07149 1.88288 2.03255 1.89910 1.83563 1.89173 1.94454 1.98515 1.90101 2.14676 2.06443 2.07199 2.10963 2.11752 2.05495 1.89615 1.93776 1.95349 1.89517 1.88505 1.89469 2.10517 2.10068 2.07733 2.10715 2.07448 2.10156 2.08079 2.11085 2.09139 2.07745 2.09227 2.11338 2.09877 2.08953 2.09488 2.09742 2.09167 2.09409 2.08587 2.09836 2.09896 2.15884 2.01923 2.10510 2.16178 2.01813 2.10327 -0.95660 -3.04180 1.21031 0.00159 -3.13500 -0.00496 3.13636 2.31922 -0.82449 -1.94800 1.19147 0.20873 -2.93499 2.86604 -0.32674 0.81135 -2.38142 -1.39245 1.69796 0.92801 -1.15490 3.00797 3.04263 0.95972 -1.16059 -1.06035 3.13993 1.01961 -3.14049 -0.00205 0.00323 -3.14152 -3.14155 0.00128 -0.00199 3.14084 3.08838 -0.07234 -0.00382 3.11865 -3.09122 0.06445 0.00074 -3.12677 -0.00261 3.14017 -3.14109 0.00169 0.00011 3.14003 3.14045 -0.00282 0.00277 3.13913 -3.11991 0.01644 0.00386 -3.13745 3.13120 -0.01011 0.00067 -3.13996 3.14108 0.00044 0.00056 3.14120 -3.13935 0.00128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000021 0.005292 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.298868e-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 R28 R29 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 3 23 14 15 4 5 6 7 8 9 10 16 17 18 11 19 12 20 14 21 15 22 13 24 13 25 26 27 28 1.49 0.991 1.3676 1.3669 1.5417 1.5384 1.5491 1.4163 1.4211 1.4164 1.4147 1.1025 1.1059 1.1041 1.4151 1.0949 1.4098 1.0953 1.4119 1.0954 1.4138 1.0923 1.4119 1.0958 1.4159 1.0958 1.0957 1.0962 1.0962 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 3 14 1 1 1 4 4 5 3 3 7 3 3 9 3 3 3 16 16 17 4 4 11 4 4 12 5 5 14 5 5 15 7 7 13 8 8 13 11 11 12 2 2 9 2 2 10 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 15 4 5 6 5 6 6 7 8 8 9 10 10 16 17 18 17 18 18 11 19 19 12 20 20 14 21 21 15 22 22 13 24 24 13 25 25 12 26 26 9 27 27 10 28 28 107.8737 116.4468 108.8134 105.1713 108.3743 111.4291 113.7331 108.9255 122.9996 118.2826 118.7178 120.8732 121.3325 117.731 108.6455 111.0097 111.9128 108.5981 108.021 108.5565 120.6161 120.3611 119.0225 120.7303 118.8549 120.4148 119.2274 120.9447 119.819 119.0355 119.8777 121.0816 120.2513 119.721 120.0277 120.1727 119.8418 119.9854 119.5116 120.224 120.2644 123.6937 115.6869 120.6186 123.8647 115.6288 120.5065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 23 23 23 15 15 14 14 1 1 5 5 6 6 1 1 4 4 6 6 1 1 1 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 4 4 19 19 4 4 20 20 5 5 21 21 5 5 22 22 7 7 24 24 8 8 25 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 14 14 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 4 5 6 9 27 10 28 7 8 7 8 7 8 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 11 19 11 19 12 20 12 20 14 21 14 21 15 22 15 22 13 24 13 24 13 25 13 25 2 27 2 27 2 28 2 28 12 26 12 26 11 26 11 -54.9756 -174.4667 69.163 0.0592 -179.6167 -0.2917 179.7104 132.8033 -47.2961 -111.6833 68.2172 11.9016 -168.1979 164.286 -18.6735 46.5519 -136.4076 -79.7221 97.3184 53.2162 -66.1346 172.403 174.3635 55.0127 -66.4497 -60.7008 179.9485 58.486 -179.9271 -0.1262 0.1728 -180.0264 -180.0054 0.0915 -0.1005 179.9964 176.9186 -4.165 -0.2255 178.6909 -177.1168 3.7061 0.0134 -179.1636 -0.1518 179.9157 -179.9552 0.1122 0.0063 179.9138 179.9079 -0.1845 0.198 179.8586 -178.7309 0.9297 0.2593 -179.7429 179.4261 -0.5761 0.0547 -179.8871 179.9871 0.0453 0.0174 179.9591 -179.8901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 186.14519999999993 AuxInfo=1/0/N:6,13,11,12,7,8,9,10,14,15,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:28ON2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s5;s7;s8;s11s12;s2s9;s2s10;s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.915896 0.000000 1.449731 4.340152 0.000000 2.408766 5.099232 1.524284 0.000000 2.354630 2.814813 1.525486 2.514220 0.000000 2.406445 5.070151 1.530313 2.565257 2.511799 0.000000 3.664208 5.831746 2.558258 1.400005 3.448202 2.962366 0.000000 2.757133 5.519049 2.515480 1.403504 3.230783 3.811443 2.423120 0.000000 3.673175 2.426931 2.538903 3.006245 1.401456 3.226856 3.474845 3.796644 0.000000 2.630772 2.425985 2.542273 3.667624 1.399661 3.452824 4.772623 4.059097 2.414507 0.000000 4.772406 6.817707 3.837222 2.424321 4.642039 4.341171 1.398989 2.793543 4.527327 5.923202 0.000000 4.117246 6.552516 3.808601 2.427647 4.482931 4.958152 2.798585 1.396226 4.778877 5.365067 2.420300 0.000000 4.956105 7.140436 4.327188 2.803473 5.067483 5.173279 2.424946 2.421291 5.089619 6.174429 1.397727 1.399195 0.000000 4.749399 1.358789 3.818394 4.339816 2.412095 4.473593 4.816937 4.933336 1.403616 2.753887 5.753229 5.851265 6.216913 0.000000 4.028593 1.358533 3.821383 4.805192 2.412199 4.634642 5.789735 5.130465 2.755560 1.403850 6.867100 6.321447 7.100700 2.326784 0.000000 2.555388 5.087475 2.169086 3.494674 2.814514 1.099859 4.049295 4.602662 3.695105 3.344718 5.427103 5.849956 6.195375 4.739656 4.483550 0.000000 2.789099 6.133125 2.191343 2.765687 3.477272 1.095194 2.928105 3.955542 4.177216 4.420443 4.172938 4.946758 5.036761 5.487604 5.669396 1.768914 0.000000 3.367723 4.930444 2.193369 2.965767 2.727408 1.095981 2.963178 4.332641 2.950631 3.822430 4.322883 5.353667 5.351518 4.138685 4.778352 1.765000 1.771334 0.000000 4.049863 5.904643 2.785446 2.167732 3.607548 2.634744 1.088632 3.415516 3.488727 4.979655 2.152683 3.887132 3.405885 4.816733 5.947743 3.716379 2.588017 2.311148 0.000000 2.425547 5.320736 2.691452 2.160107 3.203679 4.126333 3.409907 1.092838 4.023608 3.655038 3.886332 2.165583 3.414819 5.003755 4.722947 4.703875 4.377693 4.793321 4.315547 0.000000 4.106307 3.401008 2.758118 2.800799 2.171987 3.238689 2.819725 3.748768 1.087380 3.409573 3.780085 4.515734 4.530883 2.166828 3.842357 3.948043 4.020675 2.742488 2.713700 4.257022 0.000000 2.241164 3.409879 2.751037 3.958703 2.165107 3.617506 5.197825 4.205389 3.408609 1.091995 6.348646 5.565430 6.505479 3.845672 2.178772 3.326709 4.446286 4.241970 5.464408 3.607287 4.321610 0.000000 0.978182 5.878916 2.011403 2.606281 3.233821 2.612014 3.717223 2.890870 4.473215 3.605019 4.724316 4.105844 4.884598 5.639007 5.004550 2.814673 2.591090 3.663720 4.120697 2.670580 4.747884 3.143425 0.000000 5.737236 7.544655 4.713608 3.409466 5.485564 4.975052 2.157735 3.882287 5.203244 6.822553 1.088748 3.407423 2.158613 6.380685 7.712325 6.074337 4.725497 4.782478 2.472994 4.975065 4.311488 7.303183 5.656194 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|27 H 1S|2S|28 H 1S|2S 1.13228 0.85949 0.93842 0.92304 1.16849 1.08448 1.21107 0.37636 0.32646 0.45582 1.15976 0.83037 0.89184 0.72793 1.07495 0.97137 0.87964 0.26307 0.04072 0.15881 1.17440 0.81373 0.74056 0.56589 0.90928 0.79069 0.83975 0.07903 0.02975 0.02089 1.17437 0.81385 0.75354 0.41088 0.84863 0.83016 0.92526 -0.01512 0.09477 -0.20050 1.17440 0.81386 0.76119 0.36969 0.86648 0.90182 0.82386 -0.07930 -0.13187 0.05414 1.17421 0.81421 0.72645 0.70437 0.93536 0.92244 0.87412 0.22928 0.25098 0.14685 1.17434 0.81400 0.75029 0.54301 0.87479 0.82925 0.93371 0.12509 0.15777 0.20472 1.17435 0.81400 0.75125 0.54473 0.87311 0.82683 0.92908 0.11698 0.20194 0.15564 1.17433 0.81397 0.75144 0.53788 0.90141 0.90233 0.83770 0.10683 0.06182 0.25247 1.17435 0.81399 0.75219 0.55477 0.87680 0.93411 0.82286 0.01128 0.23139 0.16455 1.17438 0.81409 0.75445 0.52158 0.86840 0.82507 0.92938 0.10676 0.19321 0.06351 1.17438 0.81410 0.75553 0.51774 0.86950 0.81658 0.93568 0.09125 0.12899 0.12233 1.17439 0.81413 0.75591 0.52578 0.88049 0.82681 0.91305 0.17802 0.19092 -0.01864 1.17441 0.81414 0.76628 0.49967 0.86286 0.92443 0.80171 0.16562 0.16753 0.17519 1.17442 0.81415 0.76652 0.50051 0.90405 0.85457 0.82848 0.18810 0.11833 0.19730 0.50874 0.23350 0.51387 0.26062 0.51414 0.25751 0.52062 0.23512 0.51290 0.20867 0.51818 0.23262 0.50886 0.20453 0.49097 0.15980 0.51949 0.24947 0.51901 0.24828 0.51902 0.24660 0.51697 0.24549 0.51687 0.24410 -3.7942 1.3018 -1.9433 4.4573 -96.1276 -83.9445 -82.7924 5.8826 -2.7917 2.9672 -8.5061 3.6770 4.8291 5.8826 -2.7917 2.9672 -64.2796 1.9977 5.5716 -9.8641 6.9970 3.5725 -7.1263 -1.4964 -7.4661 10.2139 -3078.4604 -786.0740 -619.8072 106.9709 -179.2746 -137.9692 19.8680 -132.2852 24.4862 -583.7878 -550.4270 -244.3063 58.0657 -50.8555 -3.6826 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 0 0 186.14519999999993 AuxInfo=1/0/N:6,13,11,12,7,8,9,10,14,15,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:28ON2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s5;s7;s8;s11s12;s2s9;s2s10;s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017096 0.000000 1.490027 4.401306 0.000000 2.465490 5.189960 1.541701 0.000000 2.405557 2.863906 1.538415 2.544920 0.000000 2.464810 5.080810 1.549149 2.588281 2.512476 0.000000 3.671641 6.104246 2.600222 1.416296 3.603471 2.957846 0.000000 2.903005 5.454804 2.544163 1.421147 3.162174 3.887074 2.441270 0.000000 3.736582 2.450781 2.570849 3.022959 1.416417 3.263393 3.710698 3.620747 0.000000 2.707915 2.453709 2.575224 3.752669 1.414748 3.430455 4.941888 4.097400 2.423352 0.000000 4.809069 7.090029 3.894173 2.459633 4.787446 4.367813 1.415095 2.819981 4.723535 6.108504 0.000000 4.247832 6.534758 3.853722 2.460679 4.460654 5.040962 2.822255 1.409835 4.649586 5.443309 2.442850 0.000000 5.046473 7.283846 4.388501 2.847676 5.141075 5.240227 2.451304 2.449278 5.126747 6.323398 1.411853 1.415890 0.000000 4.825733 1.367613 3.859217 4.384862 2.439829 4.492268 5.084442 4.778312 1.411927 2.764217 5.999880 5.738854 6.292269 0.000000 4.114070 1.366854 3.861921 4.895099 2.437585 4.611649 6.005713 5.132285 2.760071 1.413778 7.097921 6.371117 7.260464 2.324592 0.000000 2.635343 4.973403 2.169702 3.518363 2.735710 1.102544 4.048264 4.687717 3.639713 3.219637 5.458568 5.945042 6.271775 4.646121 4.340608 0.000000 2.778131 6.162815 2.202596 2.823453 3.487780 1.105929 2.906634 4.111834 4.253081 4.388716 4.212137 5.116825 5.162937 5.543564 5.645710 1.793445 0.000000 3.439369 4.989384 2.212553 2.924185 2.767842 1.104056 2.925518 4.299789 3.020374 3.851570 4.287752 5.318747 5.319372 4.198268 4.808443 1.785415 1.794203 0.000000 4.016655 6.295709 2.830890 2.184591 3.837597 2.583025 1.094937 3.440523 3.889066 5.184619 2.169059 3.917064 3.435445 5.247494 6.230638 3.669101 2.435779 2.296355 0.000000 2.638649 5.102172 2.709656 2.172944 3.037591 4.217944 3.429915 1.095287 3.713244 3.613242 3.915244 2.179629 3.444371 4.687223 4.608876 4.810946 4.561249 4.769694 4.342695 0.000000 4.169796 3.425368 2.796357 2.778982 2.191292 3.321881 3.066874 3.502716 1.095396 3.429590 3.952358 4.296697 4.492871 2.175219 3.854345 3.957191 4.162312 2.845257 3.201732 3.901980 0.000000 2.319755 3.433761 2.784089 4.059300 2.175834 3.591022 5.326586 4.333577 3.420127 1.092303 6.510453 5.721901 6.681609 3.856116 2.187781 3.216991 4.386985 4.266321 5.583496 3.720901 4.346564 0.000000 0.991012 5.979878 2.026994 2.586444 3.272302 2.697108 3.585127 3.019294 4.513123 3.696631 4.621127 4.194760 4.876550 5.699540 5.104354 2.994808 2.597435 3.726209 3.926166 2.933981 4.775507 3.261345 0.000000 5.753368 7.905181 4.775206 3.448481 5.674357 4.986483 2.177386 3.915818 5.490688 7.038647 1.095849 3.438015 2.177771 6.735858 7.998270 6.088512 4.723663 4.752587 2.489611 5.011067 4.603043 7.470635 5.511377 0.000000 4.906855 7.002974 4.717850 3.450695 5.180084 6.012391 3.918023 2.173899 5.377697 5.990723 3.437021 1.095779 2.180893 6.318596 6.824360 6.852797 6.111068 6.341890 5.012842 2.509607 5.122708 6.218665 4.869085 4.345631 0.000000 6.103327 8.211125 5.484114 3.943374 6.199067 6.306117 3.444983 3.442789 6.099039 7.367059 2.179751 2.183820 1.095699 7.193454 8.252156 7.350271 6.177740 6.341118 4.338709 4.351546 5.412752 7.733349 5.889075 2.511791 2.515761 0.000000 5.830346 2.090838 4.751508 5.073282 3.440252 5.288643 5.565516 5.447161 2.184429 3.860002 6.331649 6.224428 6.634825 1.096181 3.301710 5.517360 6.308651 4.816633 5.690048 5.466418 2.514990 4.951590 6.662080 6.956772 6.782380 7.441157 0.000000 4.751774 2.089523 4.755822 5.851853 3.437663 5.469899 7.022810 5.998318 3.855854 2.184913 8.118725 7.245796 8.221145 3.301445 1.096192 5.050772 6.469228 5.749896 7.254959 5.346658 4.949588 2.534188 5.731383 9.043885 7.612506 9.205348 4.172254 0.000000 1.0969886 0.3977292 0.3642069 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6364 LenP2D= 21778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.08D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.063193505538 -632.140932832676 -0.077739327138 -632.282356733285 -0.141423900610 -632.291612574017 -0.009255840732 -632.296251428250 -0.004638854232 -632.296649258624 -0.000397830374 -632.296671789400 -0.000022530776 -632.296674353462 -0.000002564062 -632.296861302316 -0.000186948853 -632.296861551370 -0.000000249055 -632.296861504387 0.000000046984 -632.296861676468 -0.000000172081 -632.296861683541 -0.000000007073 -632.296861683978 -0.000000000436 -632.296861684039 -0.000000000061 -632.296861684040 -0.000000000001 -632.296861684 16 6.296891784294e+02 -3.348734312448e+03 1.148121874452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49276001e+00 5.12153947e-01 -7.64572651e-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 27 28 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007593799 0.014493796 0.016789898 0.010555309 -0.006216737 0.003978641 -0.000271290 0.001438298 -0.000435329 0.007066164 0.003041340 -0.004331608 -0.007554696 0.002750980 -0.003919424 0.005097934 -0.000265755 -0.009556613 0.001173216 -0.001305191 -0.006592525 0.002647471 0.003717720 0.009525501 0.002015359 -0.005038190 -0.002366709 0.003913661 0.008872491 0.006490626 -0.004009023 -0.004982764 -0.007838746 -0.003017004 -0.000464879 0.008582002 -0.009092202 -0.006447458 0.001169311 0.001620201 -0.003758551 -0.001785963 0.003581806 -0.000519011 0.001609604 0.002942465 0.000284688 0.002626199 -0.007265450 0.001892797 -0.000886137 0.000896666 -0.004082553 -0.004035567 0.001577111 0.001000898 -0.004193194 0.000789656 0.000733713 0.000313526 -0.002963504 -0.003117818 -0.002643298 -0.000528121 -0.000518825 -0.000294173 -0.008789517 0.004371212 -0.003268126 -0.002136138 -0.002463761 -0.003661984 -0.001870261 -0.000409596 0.004240169 -0.003992619 -0.002791820 0.000538472 0.000003289 -0.000191725 0.000004353 0.000015718 -0.000023300 -0.000058907 0.016789898 0.004880560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.301959295986 -632.302010899053 -0.000051603067 -632.302010194429 0.000000704624 -632.302011291804 -0.000001097374 -632.302011336422 -0.000000044618 -632.302011353227 -0.000000016805 -632.302011353995 -0.000000000768 -632.302011354073 -0.000000000078 -632.302011354087 -0.000000000015 -632.302011354 9 6.290816291094e+02 -3.326553502262e+03 1.137388057249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.770064 -13.992957 -9.983202 -9.931898 -9.930830 -9.930786 -9.924941 -9.916630 -9.916298 -9.915691 -9.914682 -9.913011 -9.911865 -9.908052 -9.900670 -0.940083 -0.858122 -0.788087 -0.750918 -0.702742 -0.687167 -0.683873 -0.665872 -0.599950 -0.570218 -0.554828 -0.551464 -0.522873 -0.483316 -0.460439 -0.448455 -0.419198 -0.416969 -0.413805 -0.400259 -0.393963 -0.386675 -0.381620 -0.377945 -0.352807 -0.344170 -0.338831 -0.328237 -0.322868 -0.317045 -0.308665 -0.284823 -0.254993 -0.240444 -0.236440 -0.234304 -0.223260 -0.196677 -0.058869 -0.053031 -0.048511 -0.042102 0.041545 0.073713 0.080826 0.081929 0.099032 0.101890 0.116783 0.124142 0.130851 0.137227 0.145754 0.146936 0.152605 0.154347 0.156725 0.161184 0.177435 0.190416 0.196711 0.200753 0.215323 0.230943 0.242973 0.245770 0.252261 0.253437 0.266754 0.269609 0.281460 0.286235 0.305351 0.313958 0.322171 0.328558 0.335328 0.339090 0.351254 0.359005 0.361004 0.366535 0.374196 0.381544 0.384332 0.391583 0.395863 0.408921 0.413917 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2.630525 2.654352 2.684282 2.566708 2.666495 2.639688 3.030619 2.978558 2.766808 2.948268 3.069646 2.922011 3.178760 3.247691 5.013094 57.409517 57.405223 57.406717 57.409838 57.406670 57.401532 57.398008 57.402707 57.396412 57.396279 57.391782 57.387078 57.382676 80.070173 105.847082 6.290816291094D+02 PT1257.700S 2017-12-14T17:11:35.000+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 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.475901 0.001553 0.036039 0.364164 0.445725 -0.778265 -0.406972 -0.387901 -0.340186 -0.336304 -0.250828 -0.226084 -0.240849 -0.351839 -0.346427 0.257760 0.225510 0.228352 0.244261 0.278436 0.249201 0.286611 0.349235 0.231041 0.232710 0.234379 0.237543 0.239037 0.00000 -9.93079 -9.92494 -9.91663 -9.91630 -9.91569 -9.91468 -9.91301 -9.91187 -9.90805 -9.90067 -0.94008 -0.85812 -0.78809 -0.75092 -0.70274 -0.68717 -0.68387 -0.66587 -0.59995 -0.57022 -0.55483 -0.55146 -0.52287 -0.48332 -0.46044 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1.19232 1.24111 1.27414 1.30794 1.33854 1.38641 1.42985 1.48596 1.50699 1.74801 22.29079 22.39350 22.52135 22.54750 22.55068 22.56639 22.61848 22.64481 22.67109 22.68608 22.69374 22.72873 22.77157 31.51516 41.53351 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V -18.77006 -13.99296 -9.98320 -9.93190 -9.93083 -9.93079 -9.92494 -9.91663 -9.91630 -9.91569 -9.91468 -9.91301 -9.91187 -9.90805 -9.90067 -0.94008 -0.85812 -0.78809 -0.75092 -0.70274 -0.68717 -0.68387 -0.66587 -0.59995 -0.57022 -0.55483 -0.55146 -0.52287 -0.48332 -0.46044 -0.44845 -0.41920 -0.41697 -0.41380 -0.40026 -0.39396 -0.38667 -0.38162 -0.37794 -0.35281 -0.34417 -0.33883 -0.32824 -0.32287 -0.31705 -0.30866 -0.28482 -0.25499 -0.24044 -0.23644 -0.23430 -0.22326 -0.19668 -0.05887 -0.05303 -0.04851 -0.04210 0.04154 0.07371 0.08083 0.08193 0.09903 0.10189 0.11678 0.12414 0.13085 0.13723 0.14575 0.14694 0.15260 0.15435 0.15672 0.16118 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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 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|27 H 1S|2S|28 H 1S|2S 1.13237 0.85942 0.94428 0.93161 1.13601 1.08013 1.21565 0.35550 0.34669 0.46813 1.15982 0.83031 0.89517 0.74293 1.07320 0.96617 0.86885 0.25631 0.01746 0.19547 1.17448 0.81372 0.73773 0.59190 0.89487 0.77123 0.84006 0.08993 0.03492 0.03665 1.17441 0.81390 0.75146 0.43403 0.84641 0.81462 0.92158 -0.01453 0.11450 -0.21680 1.17444 0.81390 0.76053 0.39109 0.86511 0.90441 0.80202 -0.08136 -0.15833 0.08635 1.17424 0.81423 0.72550 0.70915 0.93093 0.92062 0.86225 0.23366 0.24447 0.14109 1.17438 0.81402 0.74963 0.56844 0.86666 0.81378 0.93593 0.10782 0.17941 0.20599 1.17439 0.81401 0.75248 0.55360 0.87220 0.80680 0.93178 0.12202 0.18067 0.15502 1.17436 0.81399 0.75074 0.55074 0.90092 0.90520 0.81866 0.10555 0.06480 0.25232 1.17437 0.81401 0.75196 0.56322 0.87467 0.94028 0.80609 0.00970 0.22882 0.17492 1.17441 0.81412 0.75425 0.53143 0.86545 0.80918 0.93006 0.11952 0.18508 0.05316 1.17442 0.81413 0.75523 0.53044 0.86317 0.80490 0.93646 0.07471 0.15812 0.11353 1.17443 0.81416 0.75589 0.53986 0.87670 0.81265 0.91131 0.17185 0.20627 -0.02446 1.17443 0.81415 0.76728 0.50095 0.86105 0.93098 0.78770 0.16037 0.15980 0.18565 1.17444 0.81415 0.76695 0.50387 0.90638 0.85926 0.81221 0.18792 0.10829 0.20681 0.50817 0.23471 0.51019 0.27256 0.51024 0.26470 0.51793 0.23603 0.51274 0.21902 0.51361 0.24087 0.50936 0.20898 0.48632 0.16593 0.51594 0.25660 0.51565 0.25476 0.51558 0.25292 0.51657 0.24646 0.51666 0.24525 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 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.469789 -0.005684 0.014515 0.360421 0.441839 -0.756138 -0.416054 -0.362968 -0.337283 -0.338042 -0.236667 -0.225121 -0.238648 -0.342366 -0.340277 0.257115 0.217255 0.225061 0.246047 0.268235 0.245519 0.281654 0.347752 0.227468 0.229592 0.231500 0.236971 0.238092 0.00000 -1.54176507e+00 3.59270136e-01 -7.84657850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9188 0.9132 -1.9944 4.4909 -95.5303 -85.0073 -83.3185 6.2551 -2.1528 1.4926 -7.5782 2.9447 4.6335 6.2551 -2.1528 1.4926 -68.5646 -5.3456 2.5271 -7.1322 6.0206 -3.0791 -11.0244 -2.4377 -5.5702 12.5447 -3177.4116 -805.0032 -633.0798 101.7296 -205.1145 -166.3532 34.6072 -167.7811 38.2997 -591.1434 -573.3315 -252.2122 63.6026 -63.7592 -6.1701 0 -632.3020114 7.65E-9 4.489E-5 -5.6342346,2.1893173,3.4449174,4.6505023,-1.6005585,1.109689 C01 [X(C13H13N1O1)] -1.5417651 0.3592701 -0.7846579 @ 0.000039831 -0.000134853 -0.000125941 -0.000051986 -0.000001301 -0.000045569 -0.000034869 0.000240566 0.000081847 -0.000004440 0.000005373 0.000064341 0.000052020 -0.000106569 -0.000017337 -0.000011995 -0.000037140 -0.000003536 -0.000038839 -0.000030965 -0.000038353 0.000016134 0.000045101 -0.000029684 -0.000048404 0.000034170 -0.000028925 -0.000021459 0.000055273 0.000034674 0.000025056 0.000007723 -0.000011220 -0.000010867 -0.000009646 0.000006785 -0.000001952 -0.000014062 0.000023337 0.000076442 0.000006297 0.000106632 0.000043325 -0.000035177 -0.000017016 0.000012745 -0.000000278 -0.000012086 -0.000002903 0.000005965 -0.000014521 0.000018839 0.000004149 -0.000012025 -0.000001949 -0.000011453 0.000008142 0.000010978 -0.000003230 0.000013629 -0.000013000 -0.000004776 0.000000067 -0.000004548 -0.000006343 -0.000012586 -0.000022222 -0.000019227 0.000017891 -0.000002170 -0.000008181 0.000001154 -0.000000025 0.000004026 0.000011009 -0.000012724 0.000012804 0.000015995 -0.000011311 -0.000003542 -0.000011249 0.000000295 0.000005296 -0.000005455 186.14519999999993 AuxInfo=1/0/N:6,13,11,12,7,8,9,10,14,15,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:28ON2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s5;s7;s8;s11s12;s2s9;s2s10;s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000233224 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:6,13,11,12,7,8,9,10,14,15,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:28ON2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s5;s7;s8;s11s12;s2s9;s2s10;s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-349.inp" -scrdir="/scratch/" chk=000233224-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 000233224 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.000061 0.033793 0.011115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.353865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.7817920926 176 412 176 53 53 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 28 28 28 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 0 0 186.14519999999993 AuxInfo=1/0/N:6,13,11,12,7,8,9,10,14,15,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:28ON2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s5;s7;s8;s11s12;s2s9;s2s10;s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017095 0.000000 1.490027 4.401305 0.000000 2.465491 5.189960 1.541702 0.000000 2.405557 2.863906 1.538415 2.544920 0.000000 2.464811 5.080810 1.549149 2.588281 2.512477 0.000000 3.671642 6.104246 2.600222 1.416296 3.603471 2.957845 0.000000 2.903005 5.454803 2.544164 1.421147 3.162174 3.887075 2.441271 0.000000 3.736582 2.450781 2.570849 3.022959 1.416417 3.263393 3.710698 3.620747 0.000000 2.707915 2.453708 2.575224 3.752669 1.414748 3.430455 4.941888 4.097400 2.423352 0.000000 4.809069 7.090029 3.894173 2.459632 4.787446 4.367813 1.415096 2.819982 4.723535 6.108504 0.000000 4.247832 6.534758 3.853722 2.460679 4.460654 5.040962 2.822255 1.409835 4.649586 5.443309 2.442849 0.000000 5.046473 7.283846 4.388501 2.847675 5.141074 5.240227 2.451305 2.449278 5.126747 6.323398 1.411853 1.415889 0.000000 4.825732 1.367614 3.859216 4.384862 2.439829 4.492268 5.084441 4.778312 1.411927 2.764217 5.999879 5.738853 6.292269 0.000000 4.114069 1.366854 3.861921 4.895099 2.437585 4.611650 6.005713 5.132284 2.760072 1.413778 7.097921 6.371116 7.260464 2.324593 0.000000 2.635343 4.973403 2.169702 3.518364 2.735710 1.102545 4.048264 4.687718 3.639714 3.219637 5.458568 5.945043 6.271775 4.646121 4.340608 0.000000 2.778131 6.162815 2.202596 2.823453 3.487780 1.105929 2.906634 4.111834 4.253081 4.388716 4.212137 5.116824 5.162936 5.543564 5.645710 1.793445 0.000000 3.439370 4.989384 2.212553 2.924185 2.767843 1.104056 2.925518 4.299789 3.020375 3.851570 4.287752 5.318746 5.319372 4.198269 4.808444 1.785417 1.794203 0.000000 4.016655 6.295708 2.830890 2.184591 3.837597 2.583024 1.094937 3.440524 3.889066 5.184618 2.169059 3.917064 3.435446 5.247494 6.230638 3.669101 2.435778 2.296354 0.000000 2.638649 5.102172 2.709656 2.172943 3.037591 4.217944 3.429915 1.095286 3.713244 3.613242 3.915243 2.179629 3.444370 4.687222 4.608876 4.810946 4.561248 4.769694 4.342695 0.000000 4.169796 3.425367 2.796357 2.778982 2.191292 3.321881 3.066874 3.502716 1.095395 3.429590 3.952358 4.296696 4.492871 2.175219 3.854345 3.957192 4.162312 2.845257 3.201732 3.901979 0.000000 2.319755 3.433760 2.784089 4.059300 2.175834 3.591022 5.326587 4.333576 3.420127 1.092304 6.510453 5.721900 6.681608 3.856116 2.187780 3.216991 4.386985 4.266322 5.583496 3.720901 4.346564 0.000000 0.991012 5.979878 2.026994 2.586445 3.272302 2.697108 3.585128 3.019294 4.513123 3.696631 4.621127 4.194761 4.876550 5.699541 5.104355 2.994807 2.597435 3.726209 3.926166 2.933982 4.775507 3.261345 0.000000 5.753368 7.905181 4.775206 3.448480 5.674357 4.986483 2.177386 3.915818 5.490687 7.038647 1.095849 3.438014 2.177771 6.735857 7.998270 6.088512 4.723663 4.752587 2.489612 5.011067 4.603043 7.470635 5.511377 0.000000 4.906855 7.002974 4.717850 3.450694 5.180084 6.012391 3.918023 2.173899 5.377697 5.990723 3.437020 1.095779 2.180892 6.318596 6.824359 6.852797 6.111067 6.341890 5.012842 2.509606 5.122707 6.218664 4.869085 4.345630 0.000000 6.103327 8.211125 5.484114 3.943374 6.199067 6.306116 3.444983 3.442789 6.099038 7.367059 2.179750 2.183819 1.095698 7.193454 8.252156 7.350271 6.177739 6.341118 4.338709 4.351546 5.412752 7.733349 5.889075 2.511790 2.515761 0.000000 5.830346 2.090838 4.751507 5.073282 3.440252 5.288643 5.565516 5.447161 2.184429 3.860001 6.331648 6.224428 6.634826 1.096181 3.301710 5.517361 6.308651 4.816633 5.690048 5.466418 2.514990 4.951590 6.662081 6.956772 6.782381 7.441157 0.000000 4.751774 2.089522 4.755822 5.851854 3.437663 5.469899 7.022810 5.998318 3.855854 2.184913 8.118725 7.245796 8.221145 3.301445 1.096192 5.050772 6.469228 5.749896 7.254959 5.346658 4.949587 2.534188 5.731383 9.043885 7.612506 9.205348 4.172254 0.000000 C13H13NO 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 0 0 186.14519999999993 AuxInfo=1/0/N:6,13,11,12,7,8,9,10,14,15,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2/rA:28ON2CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s5;s7;s8;s11s12;s2s9;s2s10;s6;s6;s6;s7;s8;s9;s10;s1;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0969886 0.3977292 0.3642069 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= 6786 NPrTT= 34807 LenC2= 6364 LenP2D= 21778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.08D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.081331346833 -632.150146410347 -0.068815063514 -632.283948205024 -0.133801794677 -632.296330173685 -0.012381968661 -632.301364456154 -0.005034282469 -632.302083353875 -0.000718897721 -632.302113647601 -0.000030293727 -632.302119216372 -0.000005568770 -632.302018172533 0.000101043838 -632.302018698643 -0.000000526109 -632.302018570162 0.000000128480 -632.302018793656 -0.000000223493 -632.302018799209 -0.000000005553 -632.302018799422 -0.000000000213 -632.302018799546 -0.000000000124 -632.302018799559 -0.000000000013 -632.302018800 16 6.290817080547e+02 -3.326553715998e+03 1.137388197051e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 2.94D+02 7.31D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 6.75D+01 1.24D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 4.84D-01 8.27D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 3.47D-04 2.60D-03. 57 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 7.12D-08 3.08D-05. 7 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 4.72D-12 1.86D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 1.29D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.610 -8.742 121.776 14.729 -2.919 124.073 304.881 -22.198 228.542 48.438 -16.816 255.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1531.900S 2017-12-14T17:18:13.000+01:00 -18.77004 -13.99297 -9.98320 -9.93190 -9.93083 -9.93079 -9.92493 -9.91663 -9.91630 -9.91569 -9.91468 -9.91301 -9.91186 -9.90806 -9.90067 -0.94007 -0.85813 -0.78808 -0.75092 -0.70274 -0.68717 -0.68387 -0.66587 -0.59995 -0.57022 -0.55483 -0.55146 -0.52287 -0.48330 -0.46045 -0.44845 -0.41920 -0.41697 -0.41380 -0.40026 -0.39396 -0.38667 -0.38162 -0.37795 -0.35280 -0.34417 -0.33883 -0.32824 -0.32286 -0.31705 -0.30866 -0.28482 -0.25499 -0.24044 -0.23644 -0.23430 -0.22325 -0.19668 -0.05887 -0.05303 -0.04851 -0.04210 0.04156 0.07372 0.08082 0.08194 0.09903 0.10190 0.11678 0.12416 0.13086 0.13723 0.14575 0.14694 0.15261 0.15435 0.15674 0.16118 0.17744 0.19042 0.19673 0.20077 0.21534 0.23096 0.24298 0.24582 0.25227 0.25344 0.26678 0.26962 0.28148 0.28623 0.30536 0.31398 0.32217 0.32856 0.33535 0.33908 0.35125 0.35900 0.36102 0.36655 0.37421 0.38155 0.38435 0.39158 0.39588 0.40891 0.41393 0.41721 0.42753 0.43725 0.44467 0.45426 0.46492 0.46999 0.48448 0.50461 0.51897 0.54079 0.54965 0.56741 0.59033 0.59609 0.60787 0.61286 0.62528 0.63714 0.64771 0.65295 0.67697 0.68342 0.70775 0.73802 0.75664 0.80021 0.83564 0.85271 0.86285 0.90112 0.90483 0.93480 0.94363 0.95120 0.95640 0.98166 0.98978 1.03194 1.04437 1.06373 1.07378 1.09751 1.11649 1.12180 1.16121 1.18291 1.19233 1.24111 1.27417 1.30795 1.33855 1.38641 1.42986 1.48595 1.50698 1.74800 22.29079 22.39349 22.52135 22.54750 22.55068 22.56639 22.61848 22.64482 22.67109 22.68608 22.69375 22.72873 22.77158 31.51515 41.53353 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 27 28 O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.469832 -0.005756 0.014548 0.360530 0.441944 -0.756170 -0.415941 -0.363027 -0.337378 -0.338250 -0.236666 -0.225154 -0.238615 -0.342361 -0.340227 0.257116 0.217263 0.225061 0.246037 0.268222 0.245512 0.281753 0.347743 0.227457 0.229595 0.231475 0.237015 0.238106 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 N C C C C C C C C C C C C C -0.122089 -0.005756 0.014548 0.360530 0.441944 -0.056729 -0.169904 -0.094806 -0.091866 -0.056497 -0.009210 0.004441 -0.007139 -0.105346 -0.102120 0.00000 1.58750716e+00 6.84066183e-01 3.64021851e-01 1.75609868e+02 -8.74243845e+00 1.21775649e+02 1.47293534e+01 -2.91903738e+00 1.24072928e+02 -6.8741 -4.3077 -0.0007 -0.0004 -0.0003 11.3906 30.3652 35.6825 63.0765 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 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|A|A|A|A|A|A 30.3488 35.5687 63.0521 135.8527 204.8803 210.7092 272.7777 283.0432 288.4205 298.2164 333.8404 347.2431 369.7091 402.2766 434.8046 477.6566 544.2672 588.6103 607.5835 615.8343 662.4168 695.6309 706.0623 754.5705 769.0386 821.0184 833.7405 856.9538 877.2791 896.6052 931.0984 960.7585 971.1787 981.7852 985.7465 990.6310 999.1917 1022.7243 1046.4271 1053.7416 1064.2489 1073.2942 1087.1318 1109.5717 1159.7383 1173.8217 1194.1838 1220.2510 1225.9105 1295.5043 1318.3707 1321.9293 1331.9542 1380.0361 1387.6764 1400.1478 1434.7102 1462.0464 1467.4291 1476.3853 1481.5658 1554.8342 1584.2482 1590.5696 1610.9555 2985.2255 3081.8336 3102.5440 3125.6423 3126.6120 3132.0984 3134.6956 3148.0561 3152.0330 3155.9243 3167.5020 3186.2739 3564.2782 3.9878 3.8065 5.3298 4.1317 4.1898 3.8883 2.3862 1.6486 2.2533 1.2837 3.6375 3.5796 2.5066 2.8238 4.3817 4.1421 4.0321 3.3350 4.5413 6.3674 6.9800 6.0827 1.7141 3.2693 2.1003 2.5423 1.4468 1.2519 2.6808 1.2702 1.4293 6.0545 1.4169 1.3865 1.4648 5.6947 1.3160 2.6831 2.4795 1.8109 2.0424 1.9353 1.6098 1.8381 2.0239 1.0518 1.1180 1.2807 3.6275 3.6326 2.0555 1.5227 1.4930 8.1715 1.2039 1.9579 2.1899 1.7277 1.0577 1.1902 2.0783 7.7216 5.6507 6.0779 5.9816 1.0364 1.0992 1.0995 1.0847 1.0874 1.0908 1.0879 1.0921 1.0970 1.0956 1.1011 1.0945 1.0659 0.0022 0.0028 0.0125 0.0449 0.1036 0.1017 0.1046 0.0778 0.1104 0.0673 0.2389 0.2543 0.2019 0.2692 0.4881 0.5568 0.7037 0.6808 0.9877 1.4228 1.8046 1.7342 0.5035 1.0967 0.7319 1.0097 0.5925 0.5417 1.2156 0.6016 0.7301 3.2927 0.7874 0.7874 0.8386 3.2926 0.7741 1.6535 1.5997 1.1847 1.3630 1.3135 1.1210 1.3333 1.6038 0.8538 0.9394 1.1236 3.2120 3.5921 2.1050 1.5678 1.5606 9.1693 1.3658 2.2615 2.6559 2.1759 1.3419 1.5286 2.6879 10.9983 8.3560 9.0596 9.1461 5.4417 6.1509 6.2357 6.2436 6.2628 6.3044 6.2987 6.3768 6.4216 6.4289 6.5091 6.5469 7.9784 0.1263 0.2447 0.4668 0.4714 0.6178 0.2476 21.2160 71.8268 0.6799 37.6457 30.3759 15.8379 1.1264 0.6044 3.5478 2.4536 3.9366 32.3401 32.2316 2.1012 0.7721 1.9106 59.0228 4.6947 44.8125 6.6346 48.7651 0.0918 23.4946 1.5067 2.4513 4.6331 0.9767 0.0525 1.2283 0.3845 0.2387 14.7739 9.3004 58.6156 7.3297 5.9483 6.3400 10.5385 37.8336 0.0263 3.0738 2.0228 25.9052 1.9723 16.8736 4.6243 34.5723 0.5135 18.5635 26.6854 13.5760 3.6844 9.9003 12.6764 9.6259 5.8740 55.0597 0.5698 1.1682 17.3761 30.3659 19.0619 0.6567 13.1470 27.3200 5.3194 20.4462 15.0827 28.8710 15.2538 3.5086 8.3763 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.07 0.11 0.03 -0.03 -0.08 0.00 0.01 0.07 -0.01 0.00 0.02 0.00 0.02 0.03 0.01 -0.04 0.11 0.07 0.06 -0.04 -0.10 -0.07 0.04 -0.08 0.10 0.15 0.09 -0.09 -0.14 0.07 0.06 -0.09 -0.11 -0.07 -0.01 -0.03 -0.01 -0.08 -0.06 0.08 0.09 0.10 -0.11 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