Gaussian 09 GINC-KIMIK2032 CBGUSER 000237751 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.70069999999987 0 1 AuxInfo=1/0/N:13,14,8,9,6,7,10,11,5,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:29ClSSCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s2;s3;s6;s7;s1s10s11;s8;s9;s4;s6;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8998.inp" -scrdir="/scratch/" chk=000237751.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 000237751 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 35 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 3 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 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 12 4 8 4 9 5 15 6 7 10 16 11 17 13 18 19 14 20 21 12 22 12 23 24 25 26 27 28 29 1.7267 1.8199 1.829 1.8199 1.829 1.4869 1.1143 1.4054 1.4072 1.3975 1.0895 1.3954 1.0942 1.5134 1.1064 1.1047 1.5134 1.1046 1.1064 1.3954 1.0895 1.3975 1.0901 1.0995 1.0996 1.099 1.0996 1.0995 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 4 4 2 2 2 3 3 5 4 4 6 5 5 10 5 5 11 2 2 2 13 13 18 3 3 3 14 14 20 6 6 12 7 7 12 1 1 10 8 8 8 24 24 25 9 9 9 27 27 28 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 9 3 5 15 5 15 15 6 7 7 10 16 16 11 17 17 13 18 19 18 19 19 14 20 21 20 21 21 12 22 22 12 23 23 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 102.1572 102.1579 101.2116 111.13 110.026 111.1327 110.0249 112.7323 119.5112 120.9253 119.5635 120.5455 120.2433 119.2112 120.3967 119.9381 119.6652 105.8173 109.9401 110.071 111.725 111.703 107.5974 105.8171 110.0711 109.9401 111.7031 111.7251 107.5972 118.6651 120.6534 120.6815 118.8266 120.6 120.5734 118.9935 119.0039 122.0027 112.3375 112.2851 110.871 107.1874 106.9483 106.89 112.2852 112.3375 110.871 107.1874 106.8898 106.9483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 9 9 9 4 4 4 2 2 3 3 15 15 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 22 22 7 7 23 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 3 5 15 13 18 19 2 5 15 14 20 21 6 7 6 7 6 7 10 16 10 16 11 17 11 17 12 22 12 22 12 23 12 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 11 1 11 1 10 1 10 179.0654 60.9895 -64.5879 -178.945 -58.1458 60.2106 -179.0427 -60.9687 64.6097 178.9512 -60.2043 58.152 -124.05 55.9496 124.058 -55.9424 0.0038 -179.9966 179.9997 -0.0006 0.0001 179.9998 -179.9997 0.0001 -0.0001 179.9997 0.0 180.0 -179.9997 0.0002 0.0001 -180.0 -179.9997 0.0003 -60.3731 60.5344 -179.9741 179.994 -59.0985 60.393 59.406 -179.6865 -60.1949 -60.5336 60.374 179.975 179.6872 -59.4053 60.1957 59.0993 -179.9931 -60.3921 179.9998 0.0 -0.0001 -180.0 -179.9999 -0.0001 0.0002 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 8001 NPrTT= 38011 LenC2= 7119 LenP2D= 22088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 7.11D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00233 0.00587 0.00589 0.00826 0.00940 0.01579 0.02021 0.02065 0.02076 0.02108 0.02131 0.02136 0.02136 0.02142 0.04935 0.05215 0.05221 0.05617 0.05627 0.05678 0.05793 0.05794 0.06421 0.07386 0.09146 0.10370 0.11110 0.13549 0.13560 0.14746 0.15653 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16024 0.16103 0.16328 0.19829 0.20214 0.21688 0.22016 0.22131 0.23155 0.23224 0.23962 0.24400 0.24615 0.24999 0.25017 0.25193 0.29538 0.30837 0.31014 0.32151 0.32262 0.32979 0.33083 0.33173 0.33339 0.33654 0.33727 0.33733 0.33738 0.33788 0.34054 0.34126 0.34382 0.34828 0.34872 0.35026 0.41441 0.41717 0.44966 0.45441 0.46251 0.47610 RFO step: Lambda=-8.28541068D-08. 1 2 0.00048526 0.00000018 0.00000023 0.00000020 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 A48 A49 A50 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 3.44880 3.60444 3.59209 3.60438 3.59208 2.85467 2.08624 2.67883 2.68394 2.67473 2.07237 2.66300 2.06893 2.90293 2.08448 2.08658 2.90295 2.08657 2.08451 2.65687 2.06688 2.66750 2.06737 2.08697 2.08703 2.08935 2.08703 2.08699 2.08935 1.72230 1.72222 1.81131 1.97834 1.87359 1.97829 1.87358 1.94002 2.09475 2.11464 2.07380 2.11361 2.09185 2.07773 2.10985 2.07683 2.09651 1.89778 1.88368 1.88256 1.94624 1.94356 1.90792 1.89774 1.88255 1.88378 1.94360 1.94614 1.90792 2.06827 2.11041 2.10450 2.07371 2.10996 2.09951 2.07824 2.07781 2.12713 1.94442 1.94053 1.91736 1.88958 1.88546 1.88456 1.94048 1.94445 1.91740 1.88958 1.88457 1.88546 -3.06925 1.06038 -1.08883 -3.13873 -1.02496 1.03458 3.06350 -1.06609 1.08307 3.13794 -1.03534 1.02426 -2.11174 1.02973 2.11257 -1.02915 0.00044 -3.14127 3.14148 -0.00006 0.00001 -3.14153 -3.14143 0.00021 0.00004 -3.14151 -0.00003 3.14154 3.14151 -0.00010 -0.00006 3.14158 3.14148 -0.00006 -1.05112 1.05833 -3.13979 -3.12604 -1.01659 1.06848 1.02080 3.13025 -1.06787 -1.05828 1.05114 3.13984 -3.13020 -1.02078 1.06792 1.01667 3.12610 -1.06839 3.14154 0.00000 -0.00003 -3.14157 -3.14149 0.00004 0.00005 3.14158 0.00003 0.00000 0.00009 -0.00001 0.00008 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00005 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00005 0.00032 -0.00004 0.00033 -0.00004 -0.00007 0.00006 0.00005 0.00008 0.00003 0.00008 0.00001 -0.00016 -0.00001 -0.00002 -0.00016 -0.00002 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00005 0.00004 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00003 -0.00030 0.00005 0.00009 0.00005 0.00009 0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00008 0.00005 0.00001 -0.00007 0.00006 -0.00006 -0.00018 -0.00008 0.00014 0.00014 0.00002 -0.00006 -0.00008 -0.00017 0.00014 0.00013 0.00002 -0.00008 0.00003 0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00005 0.00009 0.00011 0.00006 0.00007 -0.00005 -0.00011 -0.00009 0.00006 0.00011 0.00007 -0.00005 -0.00009 -0.00011 -0.00031 -0.00019 -0.00030 -0.00029 -0.00027 -0.00038 -0.00035 -0.00047 -0.00036 0.00035 0.00043 0.00032 -0.00015 -0.00015 0.00017 0.00017 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00008 -0.00011 0.00005 0.00010 0.00007 -0.00018 -0.00013 -0.00016 0.00006 0.00011 0.00010 0.00012 0.00017 0.00015 -0.00010 -0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00025 -0.00004 0.00022 0.00012 0.00006 -0.00005 -0.00001 -0.00010 0.00001 -0.00010 0.00001 -0.00011 -0.00001 0.00001 -0.00012 0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00022 0.00005 0.00009 0.00010 0.00010 -0.00002 0.00001 -0.00025 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00010 0.00006 -0.00005 -0.00001 -0.00012 -0.00003 0.00007 0.00009 -0.00002 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00005 0.00009 -0.00004 -0.00004 -0.00005 0.00005 -0.00004 0.00010 -0.00004 -0.00005 -0.00003 0.00010 0.00001 0.00019 0.00043 0.00055 0.00043 -0.00010 0.00007 -0.00026 -0.00097 -0.00095 -0.00106 0.00001 0.00005 -0.00017 -0.00012 0.00002 0.00007 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00000 -0.00007 -0.00010 -0.00007 -0.00012 -0.00015 -0.00013 -0.00018 -0.00021 -0.00018 0.00011 0.00007 0.00008 0.00021 0.00018 0.00018 0.00013 0.00009 0.00009 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00021 -0.00004 0.00057 -0.00008 0.00054 0.00008 -0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00002 -0.00027 -0.00001 -0.00001 -0.00027 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 0.00004 0.00005 0.00007 0.00005 0.00004 0.00007 0.00018 0.00002 -0.00021 0.00014 0.00019 0.00003 0.00010 -0.00024 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00005 0.00000 -0.00006 0.00006 -0.00007 -0.00018 -0.00019 0.00024 0.00020 -0.00002 -0.00007 -0.00020 -0.00019 0.00022 0.00022 0.00000 -0.00004 -0.00001 0.00005 -0.00003 0.00000 0.00002 0.00000 -0.00004 0.00005 0.00009 0.00011 0.00016 -0.00010 -0.00014 -0.00015 0.00011 0.00008 0.00017 -0.00009 -0.00014 -0.00014 -0.00020 -0.00018 -0.00011 0.00014 0.00028 0.00005 -0.00045 -0.00040 -0.00062 -0.00062 -0.00052 -0.00073 -0.00014 -0.00010 0.00001 0.00005 0.00004 0.00007 0.00004 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00019 -0.00017 -0.00018 -0.00007 -0.00005 -0.00006 -0.00035 -0.00033 -0.00034 0.00018 0.00019 0.00018 0.00033 0.00034 0.00033 0.00003 0.00004 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00002 3.44900 3.60441 3.59265 3.60429 3.59263 2.85475 2.08623 2.67884 2.68398 2.67471 2.07241 2.66299 2.06895 2.90266 2.08446 2.08657 2.90268 2.08657 2.08451 2.65690 2.06688 2.66751 2.06738 2.08701 2.08708 2.08942 2.08708 2.08702 2.08942 1.72248 1.72225 1.81110 1.97848 1.87379 1.97831 1.87368 1.93978 2.09476 2.11463 2.07380 2.11362 2.09179 2.07778 2.10984 2.07677 2.09657 1.89771 1.88350 1.88237 1.94647 1.94376 1.90790 1.89767 1.88236 1.88359 1.94382 1.94636 1.90792 2.06824 2.11040 2.10455 2.07368 2.10997 2.09954 2.07824 2.07777 2.12718 1.94452 1.94065 1.91753 1.88949 1.88532 1.88442 1.94059 1.94452 1.91756 1.88949 1.88442 1.88532 -3.06945 1.06020 -1.08894 -3.13859 -1.02469 1.03463 3.06304 -1.06650 1.08245 3.13732 -1.03586 1.02352 -2.11188 1.02963 2.11258 -1.02910 0.00048 -3.14120 3.14152 -0.00002 0.00001 -3.14153 -3.14145 0.00021 0.00006 -3.14147 -0.00005 3.14152 3.14150 -0.00012 -0.00009 3.14159 3.14144 -0.00007 -1.05131 1.05815 -3.13997 -3.12611 -1.01664 1.06842 1.02045 3.12991 -1.06821 -1.05811 1.05133 3.14001 -3.12987 -1.02043 1.06826 1.01670 3.12613 -1.06836 3.14153 0.00001 -0.00003 -3.14156 -3.14147 0.00006 0.00004 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.002277 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037688e-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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 12 4 8 4 9 5 15 6 7 10 16 11 17 13 18 19 14 20 21 12 22 12 23 24 25 26 27 28 29 1.825 1.9074 1.9008 1.9074 1.9008 1.5106 1.104 1.4176 1.4203 1.4154 1.0966 1.4092 1.0948 1.5362 1.1031 1.1042 1.5362 1.1042 1.1031 1.406 1.0937 1.4116 1.094 1.1044 1.1044 1.1056 1.1044 1.1044 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 4 4 2 2 2 3 3 5 4 4 6 5 5 10 5 5 11 2 2 2 13 13 18 3 3 3 14 14 20 6 6 12 7 7 12 1 1 10 8 8 8 24 24 25 9 9 9 27 27 28 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 9 3 5 15 5 15 15 6 7 7 10 16 16 11 17 17 13 18 19 18 19 19 14 20 21 20 21 21 12 22 22 12 23 23 10 11 11 24 25 26 25 26 26 27 28 29 28 29 29 98.6803 98.6761 103.7802 113.3503 107.349 113.3474 107.348 111.1552 120.0201 121.16 118.8198 121.1008 119.854 119.0451 120.8853 118.9936 120.1212 108.735 107.9271 107.8627 111.5112 111.3577 109.3158 108.7326 107.8624 107.9329 111.3604 111.5057 109.3158 118.5034 120.9175 120.5791 118.8148 120.892 120.2932 119.0746 119.0496 121.8758 111.4073 111.1843 109.8569 108.2652 108.0291 107.9775 111.1812 111.4086 109.8587 108.2652 107.9778 108.0288 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 9 9 9 4 4 4 2 2 3 3 15 15 4 4 7 7 4 4 6 6 5 5 16 16 5 5 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 6 6 22 22 7 7 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 3 5 15 13 18 19 2 5 15 14 20 21 6 7 6 7 6 7 10 16 10 16 11 17 11 17 12 22 12 22 12 23 12 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 11 1 11 1 10 1 -175.8551 60.7551 -62.3854 -179.836 -58.7261 59.2771 175.5256 -61.0827 62.0552 179.7908 -59.3206 58.6856 -120.9936 58.9992 121.0413 -58.9659 0.0255 -179.9817 179.9935 -0.0035 0.0005 -179.9965 -179.9909 0.0121 0.002 -179.995 -0.0016 179.9971 179.9955 -0.0059 -0.0035 179.9995 179.9935 -0.0035 -60.2247 60.6376 -179.8967 -179.1089 -58.2465 61.2192 58.4875 179.3498 -61.1845 -60.6353 60.2259 179.8995 -179.3472 -58.4861 61.1875 58.2511 179.1122 -61.2142 179.9969 0.0001 -0.0018 -179.9986 -179.9944 0.0024 0.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.70069999999987 AuxInfo=1/0/N:13,14,8,9,6,7,10,11,5,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:29ClSSCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s2;s3;s6;s7;s1s10s11;s8;s9;s4;s6;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.871860 0.000000 6.871936 2.812768 0.000000 5.994683 1.819861 1.819859 0.000000 4.507915 2.733771 2.733812 1.486859 0.000000 3.989313 3.839380 3.839479 2.498945 1.405435 0.000000 3.990093 3.202852 3.202844 2.518195 1.407151 2.430396 0.000000 6.620554 1.828977 4.394764 2.838833 3.198175 3.784059 3.776718 0.000000 6.620212 4.394770 1.828978 2.838846 3.197996 3.784086 3.776250 5.677260 0.000000 2.695264 4.972607 4.972710 3.788063 2.434084 1.397527 2.810035 4.731428 4.731342 0.000000 2.697152 4.494068 4.494090 3.797962 2.431885 2.806666 1.395355 4.723211 4.722725 2.442725 0.000000 1.726732 5.214967 5.215038 4.267960 2.781183 2.402295 2.404245 5.114468 5.114155 1.395378 1.397486 0.000000 7.678035 2.672891 5.479178 4.165849 4.576824 5.245942 4.886702 1.513369 6.961683 6.079691 5.768891 6.292330 0.000000 7.677889 5.479172 2.672889 4.165856 4.576757 5.246063 4.886398 6.961680 1.513368 6.079756 5.768589 6.292204 8.133276 0.000000 6.497854 2.437725 2.437707 1.114320 2.175533 2.617069 3.459411 3.062187 3.062395 4.013134 4.607158 4.801889 4.448439 4.448552 0.000000 4.845935 4.111866 4.111982 2.709656 2.169025 1.089485 3.420844 3.935796 3.936053 2.150859 3.896141 3.388876 5.437421 5.437700 2.353579 0.000000 4.854637 2.981992 2.981917 2.736981 2.171189 3.422910 1.094169 3.920295 3.919717 3.904204 2.157660 3.398047 4.801412 4.800959 3.824000 4.327348 0.000000 5.614759 2.439195 4.648555 2.999929 2.807857 3.220007 3.224530 1.106447 5.729729 3.917546 3.919098 4.203262 2.180395 7.073415 3.347277 3.562731 3.569282 0.000000 7.010709 2.439699 4.673348 3.020334 3.518080 3.797720 4.410993 1.104650 5.769738 4.843258 5.337924 5.500940 2.178747 7.119643 2.825458 3.637463 4.708069 1.784238 0.000000 7.010012 4.673459 2.439701 3.020294 3.517700 3.797424 4.410391 5.769683 1.104649 4.842802 5.337221 5.500302 7.119685 2.178748 2.825637 3.637426 4.707474 5.884641 5.648729 0.000000 5.614384 4.648467 2.439196 3.000003 2.807715 3.220249 3.223877 5.729788 1.106447 3.917615 3.918425 4.202920 7.073377 2.180395 3.347654 3.563316 3.568440 5.567106 5.884908 1.784235 0.000000 2.846600 5.885289 5.885412 4.663945 3.424404 2.166226 3.899463 5.461987 5.462007 1.089461 3.427747 2.164584 6.806877 6.807041 4.693094 2.484721 4.993631 4.641652 5.415000 5.414621 4.641906 0.000000 2.847166 5.161661 5.161660 4.680282 3.423271 3.896720 2.164232 5.451190 5.450598 3.427270 1.090095 2.165871 6.311793 6.311371 5.577618 4.986178 2.491829 4.645402 6.185234 6.184461 4.644549 4.323123 0.000000 8.655685 2.874941 5.613068 4.490823 5.198322 5.933387 5.608186 2.182654 7.188534 6.907622 6.626773 7.195310 1.099496 8.271223 4.661936 6.009728 5.420839 3.108174 2.549425 7.292192 7.460650 7.637932 7.186069 0.000000 7.577852 2.875736 5.594407 4.477984 4.750519 5.583612 4.740280 2.182085 7.158120 6.297524 5.557488 6.266787 1.099596 8.233670 4.993197 5.964369 4.477336 2.548079 3.106016 7.476044 7.215741 7.113730 5.924437 1.769892 0.000000 7.885197 3.679946 6.448285 4.993551 5.240394 5.687308 5.572425 2.164096 7.827875 6.384436 6.280006 6.639060 1.099046 9.070965 5.164999 5.819582 5.615992 2.534738 2.532210 7.919587 7.868881 6.987310 6.819255 1.766723 1.766137 0.000000 7.578053 5.594308 2.875727 4.478023 4.750614 5.583947 4.740152 7.158158 2.182086 6.297876 5.557437 6.266968 8.233630 1.099596 4.993322 5.964816 4.476964 7.215945 7.476042 3.106017 2.548087 7.114195 5.924251 8.412854 8.186600 9.204640 0.000000 8.655539 5.613146 2.874946 4.490794 5.198233 5.933381 5.607987 7.188490 2.182653 6.907583 6.626566 7.195180 8.271265 1.099496 4.661912 6.009802 5.420579 7.460647 7.291983 2.549421 3.108174 7.637939 7.185808 8.262917 8.413044 9.245973 1.769891 0.000000 7.884849 6.448282 3.679945 4.993563 5.240260 5.687395 5.571972 7.827875 2.164095 6.384418 6.279503 6.638768 9.070964 1.099046 5.165176 5.819903 5.615386 7.868864 7.919608 2.532216 2.534733 6.987425 6.818584 9.245981 9.204627 9.968246 1.766135 1.766723 0.000000 0.5114750 0.3184715 0.2166936 -9.92448 -9.92210 -9.92210 -9.91931 -9.91836 -9.91819 -9.91455 -9.89179 -9.89179 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V -100.70753 -88.07381 -88.07381 -9.96301 -9.95401 -9.92448 -9.92210 -9.92210 -9.91931 -9.91836 -9.91819 -9.91455 -9.89179 -9.89179 -9.18873 -7.67755 -7.67753 -7.01395 -7.00069 -7.00007 -5.70131 -5.70131 -5.69569 -5.69569 -5.68565 -5.68565 -0.83371 -0.79999 -0.76116 -0.73601 -0.70571 -0.69736 -0.66098 -0.63330 -0.58083 -0.57228 -0.55054 -0.53348 -0.51480 -0.46905 -0.44593 -0.42706 -0.41355 -0.41172 -0.40917 -0.40612 -0.39354 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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 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97425 1.01013 1.08613 0.92459 1.78356 1.80226 1.80324 0.22825 0.22767 0.22693 0.68628 0.91404 0.93372 0.53061 0.96613 0.94565 0.74104 1.22735 0.97765 1.00811 1.07243 0.84702 1.80498 1.78809 1.80355 0.21018 0.21262 0.21031 0.78096 0.56702 0.76400 0.75285 0.24673 0.70981 0.74104 1.22735 0.97765 1.00811 1.07243 0.84701 1.80497 1.78808 1.80355 0.21018 0.21263 0.21030 0.78100 0.56691 0.76408 0.75275 0.24667 0.70996 1.17427 0.81398 0.68760 1.02067 0.88991 0.83603 0.92498 0.14701 0.12126 0.47375 1.17436 0.81396 0.75440 0.32068 0.89759 0.77999 0.92547 -0.22606 0.25815 -0.30192 1.17437 0.81402 0.75372 0.53541 0.92248 0.76581 0.93833 0.10466 0.24222 0.20018 1.17437 0.81399 0.75394 0.53474 0.93196 0.74705 0.94145 0.02746 0.21171 0.13561 1.17427 0.81426 0.72119 0.74229 0.92642 0.82979 0.91501 0.21672 0.06798 0.19834 1.17427 0.81426 0.72119 0.74229 0.92579 0.83042 0.91502 0.21674 0.06791 0.19842 1.17435 0.81407 0.75184 0.50538 0.93398 0.77827 0.92156 0.06307 0.22976 0.03036 1.17435 0.81406 0.75207 0.51657 0.92429 0.77466 0.93439 -0.01377 0.23349 0.10396 1.17438 0.81398 0.75450 0.61712 0.79415 0.83647 0.96536 -0.06633 0.25452 0.02091 1.17420 0.81438 0.72352 0.67929 0.92492 0.88070 0.92101 0.20235 0.14617 0.20123 1.17420 0.81438 0.72352 0.67928 0.92531 0.88028 0.92104 0.20307 0.14541 0.20127 0.50626 0.15176 0.51875 0.23561 0.51071 0.21203 0.50874 0.22384 0.51121 0.23669 0.51121 0.23668 0.50873 0.22383 0.51444 0.23016 0.51382 0.23061 0.51034 0.25589 0.51019 0.25541 0.51155 0.26401 0.51019 0.25541 0.51034 0.25589 0.51155 0.26401 0.3161 0.0018 -2.0163 2.0409 -121.4365 -96.8349 -99.6208 -0.1081 2.3445 0.0086 -15.4724 9.1292 6.3432 -0.1081 2.3445 0.0086 23.7453 -0.2225 -4.6846 -14.6182 0.2217 -9.2572 17.4009 0.0638 -3.2543 -0.0316 -3871.8489 -2381.3558 -422.6957 -3.5314 -17.5307 -2.8885 -0.1135 0.8617 -0.1925 -1017.0298 -661.5086 -507.6500 -0.1666 2.4714 -0.6543 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 0 231.70069999999987 AuxInfo=1/0/N:13,14,8,9,6,7,10,11,5,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:29ClSSCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s2;s3;s6;s7;s1s10s11;s8;s9;s4;s6;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.134612 0.000000 7.134690 3.001549 0.000000 6.154255 1.907389 1.907354 0.000000 4.643691 2.864293 2.864215 1.510624 0.000000 4.107302 3.955045 3.955359 2.536577 1.417574 0.000000 4.107559 3.370525 3.370121 2.553326 1.420278 2.442909 0.000000 6.821429 1.900850 4.573967 2.888899 3.272450 3.802056 3.927386 0.000000 6.829281 4.573588 1.900849 2.888782 3.276233 3.805562 3.933600 5.765770 0.000000 2.793063 5.116794 5.117095 3.845254 2.466928 1.415407 2.833537 4.782574 4.787995 0.000000 2.797334 4.669139 4.668941 3.849363 2.461263 2.827190 1.409201 4.877980 4.885635 2.462791 0.000000 1.825024 5.383472 5.383556 4.329233 2.818670 2.424744 2.428151 5.225665 5.232888 1.405954 1.411581 0.000000 7.902247 2.801572 5.770046 4.283856 4.706629 5.282877 5.123005 1.536166 7.157705 6.140173 5.996960 6.439478 0.000000 7.909306 5.769737 2.801538 4.283742 4.709293 5.285657 5.127706 7.157880 1.536176 6.144726 6.003269 6.445586 8.476609 0.000000 6.625660 2.472399 2.472354 1.103992 2.168992 2.625730 3.468469 3.028795 3.025311 4.039667 4.630054 4.831768 4.463287 4.460792 0.000000 4.964015 4.196240 4.196790 2.742564 2.181713 1.096649 3.439876 3.894990 3.896142 2.170992 3.923822 3.416540 5.397395 5.398578 2.364344 0.000000 4.972809 3.143897 3.143024 2.753063 2.173307 3.431891 1.094832 4.098620 4.104286 3.928341 2.175543 3.425368 5.105731 5.109991 3.822487 4.341021 0.000000 5.801296 2.474016 4.786551 2.999025 2.834874 3.210588 3.324682 1.103058 5.786701 3.951728 4.040607 4.294347 2.195271 7.228615 3.281470 3.506834 3.682503 0.000000 7.168156 2.473867 4.738890 3.003794 3.526278 3.759193 4.491936 1.104170 5.707789 4.845211 5.432507 5.561012 2.194189 7.136374 2.727905 3.535565 4.810440 1.800464 0.000000 7.179993 4.736684 2.473860 3.004094 3.532234 3.766599 4.499544 5.708270 1.104166 4.854984 5.442438 5.571819 7.135601 2.194228 2.724578 3.540713 4.816362 5.805063 5.439418 0.000000 5.809912 4.787903 2.474107 2.998592 2.838704 3.212084 3.333480 5.786008 1.103075 3.955954 4.050899 4.302484 7.228775 2.195224 3.276304 3.504252 3.691600 5.595984 5.801924 1.800475 0.000000 2.923201 6.020606 6.021026 4.724200 3.460311 2.188717 3.927254 5.485589 5.490393 1.093744 3.451556 2.176598 6.816903 6.821183 4.725563 2.509881 5.022070 4.658680 5.395133 5.404833 4.661195 0.000000 2.922970 5.344748 5.344415 4.734517 3.456197 3.921141 2.183059 5.635674 5.643953 3.448942 1.094005 2.178842 6.591680 6.598779 5.604839 5.017750 2.520319 4.794178 6.309529 6.319696 4.805819 4.347779 0.000000 8.886829 2.993463 5.905543 4.618140 5.334399 5.977030 5.849497 2.194970 7.387450 6.973814 6.858490 7.346952 1.104380 8.624381 4.688015 5.974709 5.733942 3.116638 2.547832 7.308597 7.616233 7.652639 7.470651 0.000000 7.830319 2.994017 5.944055 4.614373 4.906055 5.647781 5.013646 2.192189 7.447890 6.386434 5.823552 6.445046 1.104410 8.700543 5.027245 5.955339 4.832662 2.544730 3.114341 7.582377 7.460756 7.152557 6.250602 1.789948 0.000000 8.037677 3.798362 6.692289 5.064410 5.310611 5.644095 5.761229 2.176250 7.940315 6.359850 6.460539 6.719512 1.105637 9.324881 5.125817 5.688599 5.885512 2.543949 2.542029 7.840671 7.941172 6.898826 7.065092 1.788271 1.787711 0.000000 7.833351 5.945112 2.993902 4.613906 4.906749 5.647729 5.016376 7.447589 2.192158 6.387370 5.827075 6.447577 8.700927 1.104409 5.024671 5.954045 4.835937 7.458589 7.582663 3.114339 2.544646 7.152932 6.255163 8.891406 8.786897 9.594887 0.000000 8.893486 5.903983 2.993450 4.618344 5.337092 5.980957 5.852819 7.388281 2.195001 6.979160 6.863391 7.352686 8.624235 1.104386 4.687120 5.978098 5.735984 7.616699 7.311596 2.547894 3.116630 7.658371 7.475683 8.630698 8.889587 9.512783 1.789952 0.000000 8.048456 6.691902 3.798349 5.064322 5.314381 5.647993 5.768010 7.940397 2.176281 6.366514 6.469832 6.728605 9.324739 1.105636 5.122522 5.690015 5.891756 7.941828 7.840477 2.542120 2.543879 6.905113 7.075678 9.512037 9.595077 10.113674 1.787713 1.788273 0.000000 0.4771914 0.3008096 0.2031634 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 38011 LenC2= 7052 LenP2D= 21760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1683.17784577197 -1683.25087524767 -0.073029475701 -1683.46844592718 -0.217570679504 -1683.46503725450 0.003408672681 -1683.48226238144 -0.017225126947 -1683.48826813284 -0.006005751398 -1683.48829850759 -0.000030374750 -1683.48830558865 -0.000007081057 -1683.48837444745 -0.000068858798 -1683.48837438648 0.000000060968 -1683.48837455465 -0.000000168175 -1683.48837491890 -0.000000364243 -1683.48837493978 -0.000000020880 -1683.48837494010 -0.000000000327 -1683.48837494015 -0.000000000045 -1683.48837494017 -0.000000000018 -1683.48837494016 0.000000000006 -1683.48837494 17 1.678673681530e+03 -6.383553046187e+03 1.818307186291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24373821e-01 7.19955935e-04 -7.93279667e-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 29 17 16 16 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.045459063 0.000195822 0.006213317 -0.026219123 0.010169261 0.018968623 -0.026138768 -0.010385119 0.018967322 0.006808721 0.000021031 -0.019224941 0.004953202 0.000029399 -0.009498212 -0.003564313 -0.000018178 -0.002982685 -0.003588671 -0.000019772 0.008066977 0.013069659 0.005722522 -0.011737338 0.013126257 -0.005608423 -0.011733606 0.004221037 0.000021812 -0.006238560 -0.002323587 -0.000011061 0.007462302 -0.020521652 -0.000085893 -0.005270419 -0.002431780 0.015455594 0.002596232 -0.002297553 -0.015475477 0.002588953 0.003598939 0.000016955 0.005198078 -0.002635076 -0.000007724 -0.003949983 -0.001486068 -0.000007854 -0.001002735 -0.001309232 0.000184891 0.001082157 -0.001368791 0.000164023 -0.000094243 -0.001364882 -0.000174094 -0.000095725 -0.001295758 -0.000206338 0.001068645 0.002786064 0.000012250 -0.001941814 0.001842196 0.000007507 0.002268421 -0.003578670 -0.001498693 -0.001325579 0.001658767 -0.001845096 0.003337865 0.002261871 0.003327002 -0.002368885 0.001641184 0.001857914 0.003340339 -0.003594848 0.001463580 -0.001325094 0.002291809 -0.003305843 -0.002369413 0.045459063 0.008967805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1683.50639601623 -1683.50643402646 -0.000038010226 -1683.50643367389 0.000000352568 -1683.50643443514 -0.000000761255 -1683.50643447356 -0.000000038418 -1683.50643448943 -0.000000015863 -1683.50643448963 -0.000000000208 -1683.50643448973 -0.000000000093 -1683.50643448972 0.000000000010 -1683.50643449 9 1.677703459600e+03 -6.314620659038e+03 1.784429718281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.17717 -0.25683 0.53539 -0.27464 -0.13971 0.10270 -0.40372 0.06392 0.06043 0.02835 0.19182 -0.13329 0.08483 -0.26827 -0.73187 -0.33235 0.08655 -0.94951 0.88281 0.08132 -0.06598 -0.07283 0.29083 -0.04615 0.01188 0.03777 -0.37303 0.09600 -0.16693 -0.68212 1.28103 -1.03057 -1.59087 -0.22011 -0.42989 -0.24209 0.03701 -0.03261 0.14103 -0.12336 0.09049 -0.02392 -0.02125 -0.05680 -0.05189 -0.00531 -0.14597 0.21862 0.00035 0.00210 0.00250 0.05552 -0.08418 -0.00173 -0.01412 0.05060 -0.06338 0.06592 -0.00860 0.01276 -0.08337 -0.07005 0.02378 -0.00600 0.00135 0.01191 -0.01711 -0.00058 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97456 1.01047 1.08762 0.92796 1.78195 1.80241 1.80319 0.22890 0.22792 0.22726 0.65881 0.91261 0.92912 0.56598 0.98187 0.96744 0.74108 1.22730 0.97837 1.00801 1.07572 0.87270 1.80437 1.78724 1.80259 0.21055 0.21303 0.21080 0.76884 0.55136 0.74634 0.77794 0.29637 0.72109 0.74108 1.22730 0.97837 1.00801 1.07572 0.87271 1.80448 1.78722 1.80250 0.21053 0.21304 0.21082 0.77026 0.55103 0.74524 0.78026 0.29619 0.71912 1.17444 0.81400 0.68896 1.02778 0.86501 0.79099 0.91041 0.15350 0.16158 0.38256 1.17441 0.81400 0.75509 0.34843 0.88955 0.77334 0.91794 -0.23908 0.24371 -0.27423 1.17440 0.81405 0.75369 0.54818 0.91217 0.76207 0.93331 0.10178 0.24822 0.18041 1.17440 0.81401 0.75517 0.54932 0.92107 0.74327 0.94037 0.03690 0.21717 0.14755 1.17436 0.81426 0.72085 0.75382 0.91730 0.82006 0.89111 0.21668 0.07710 0.19612 1.17436 0.81426 0.72085 0.75377 0.91710 0.82080 0.89055 0.21747 0.07688 0.19545 1.17438 0.81410 0.75304 0.51774 0.92162 0.77320 0.92232 0.04604 0.23347 0.04773 1.17438 0.81409 0.75349 0.52807 0.91728 0.76912 0.93041 -0.00387 0.23668 0.09013 1.17452 0.81399 0.75137 0.65254 0.74830 0.82439 0.95471 -0.04742 0.25277 -0.01053 1.17423 0.81439 0.72350 0.68763 0.92360 0.86167 0.92404 0.20622 0.12671 0.21145 1.17423 0.81439 0.72351 0.68761 0.92406 0.86127 0.92397 0.20685 0.12613 0.21141 0.50966 0.17252 0.51506 0.24440 0.51053 0.21762 0.51019 0.22182 0.51141 0.24092 0.51140 0.24094 0.51019 0.22192 0.51146 0.23221 0.51110 0.23308 0.50857 0.26067 0.50841 0.25999 0.50835 0.27006 0.50841 0.25997 0.50857 0.26066 0.50835 0.27006 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 29 Cl S S C C C C C C C C C C C H H H H H H H H H H H H H H H -0.055927 0.206311 0.206135 -0.969221 0.596831 -0.428292 -0.299228 -0.581650 -0.581495 -0.203629 -0.209789 -0.114639 -0.653448 -0.653444 0.317815 0.240536 0.271847 0.267989 0.247671 0.247652 0.267887 0.256330 0.255813 0.230758 0.231603 0.221592 0.231626 0.230773 0.221594 0.00000 4.76145625e-02 -6.17602445e-04 -9.22303998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1210 -0.0016 -2.3443 2.3474 -123.5043 -96.5402 -100.1104 -0.1075 3.5855 0.0344 -16.7860 10.1781 6.6079 -0.1075 3.5855 0.0344 14.4249 -0.4369 -21.6143 -16.5032 0.0680 -16.6652 18.8279 0.0336 -12.6029 -0.0449 -4134.8916 -2540.7473 -438.0173 -5.4385 17.5814 -4.5914 0.0491 28.6388 -0.0952 -1084.5766 -697.1655 -539.7208 -0.0973 16.6091 -1.1878 0 -1683.5064345 7.394E-9 3.4E-5 -12.4799881,7.5671939,4.9127942,-0.0799333,2.6657403,0.0256078 C01 [X(C11H15Cl1S2)] 0.0476146 -0.0006176 -0.922304 @ 0.000032608 -0.000000060 0.000004546 -0.000029600 -0.000075414 0.000037143 -0.000027946 0.000075535 0.000039126 -0.000073836 0.000001177 0.000030431 0.000026983 -0.000004640 -0.000030592 0.000026549 -0.000000671 0.000006502 0.000022235 -0.000000241 0.000015932 0.000014880 0.000152092 -0.000021769 0.000012304 -0.000144229 -0.000027386 -0.000022809 -0.000000324 -0.000011414 -0.000015891 0.000000803 -0.000003891 -0.000009844 -0.000000038 0.000005021 0.000025954 -0.000100921 -0.000024368 0.000026005 0.000099803 -0.000024703 0.000030317 -0.000004765 -0.000006376 -0.000010121 0.000000856 -0.000008462 -0.000008033 -0.000000939 0.000000499 -0.000003109 -0.000015264 -0.000006408 0.000003494 -0.000014441 0.000001942 0.000001623 0.000015424 0.000000280 0.000001185 0.000015628 -0.000004459 -0.000000022 -0.000000170 -0.000005297 0.000001937 -0.000000521 0.000006527 -0.000010304 0.000012627 0.000001241 -0.000002422 0.000013479 0.000013083 -0.000000398 0.000024891 0.000001171 -0.000002052 -0.000013644 0.000011747 -0.000009565 -0.000011191 -0.000000087 -0.000000123 -0.000024844 0.000000020 231.70069999999987 AuxInfo=1/0/N:13,14,8,9,6,7,10,11,5,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:29ClSSCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s2;s3;s6;s7;s1s10s11;s8;s9;s4;s6;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000237751 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15ClS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.70069999999987 0 1 AuxInfo=1/0/N:13,14,8,9,6,7,10,11,5,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:29ClSSCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s2;s3;s6;s7;s1s10s11;s8;s9;s4;s6;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9507.inp" -scrdir="/scratch/" chk=000237751-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 000237751 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 35 32 32 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 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 1.0078250 1.0078250 3 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 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 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| 0.000151 0.000035 0.023126 0.005929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.718586e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.9810603921 194 432 194 65 65 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 29 29 29 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 0 231.70069999999987 AuxInfo=1/0/N:13,14,8,9,6,7,10,11,5,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:29ClSSCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s2;s3;s6;s7;s1s10s11;s8;s9;s4;s6;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.134612 0.000000 7.134690 3.001548 0.000000 6.154255 1.907388 1.907354 0.000000 4.643692 2.864292 2.864215 1.510624 0.000000 4.107301 3.955045 3.955359 2.536577 1.417574 0.000000 4.107559 3.370525 3.370121 2.553326 1.420278 2.442908 0.000000 6.821428 1.900850 4.573967 2.888899 3.272449 3.802055 3.927385 0.000000 6.829281 4.573587 1.900850 2.888782 3.276233 3.805562 3.933600 5.765770 0.000000 2.793063 5.116793 5.117095 3.845254 2.466929 1.415407 2.833537 4.782574 4.787995 0.000000 2.797334 4.669139 4.668941 3.849364 2.461264 2.827190 1.409201 4.877980 4.885635 2.462791 0.000000 1.825024 5.383472 5.383556 4.329233 2.818671 2.424743 2.428151 5.225665 5.232887 1.405953 1.411581 0.000000 7.902247 2.801572 5.770045 4.283856 4.706628 5.282877 5.123004 1.536166 7.157705 6.140172 5.996960 6.439478 0.000000 7.909306 5.769736 2.801538 4.283742 4.709293 5.285657 5.127706 7.157880 1.536176 6.144726 6.003269 6.445586 8.476608 0.000000 6.625661 2.472399 2.472355 1.103992 2.168992 2.625731 3.468470 3.028794 3.025311 4.039668 4.630055 4.831769 4.463287 4.460792 0.000000 4.964015 4.196239 4.196790 2.742563 2.181712 1.096650 3.439875 3.894989 3.896141 2.170992 3.923823 3.416540 5.397394 5.398577 2.364344 0.000000 4.972809 3.143897 3.143025 2.753064 2.173308 3.431890 1.094832 4.098620 4.104287 3.928341 2.175543 3.425367 5.105731 5.109991 3.822488 4.341021 0.000000 5.801296 2.474016 4.786551 2.999025 2.834874 3.210588 3.324681 1.103058 5.786700 3.951728 4.040606 4.294347 2.195271 7.228615 3.281470 3.506833 3.682503 0.000000 7.168156 2.473867 4.738890 3.003794 3.526278 3.759194 4.491936 1.104170 5.707789 4.845212 5.432508 5.561013 2.194189 7.136374 2.727905 3.535565 4.810441 1.800465 0.000000 7.179992 4.736683 2.473861 3.004094 3.532233 3.766599 4.499543 5.708270 1.104165 4.854985 5.442438 5.571819 7.135601 2.194227 2.724578 3.540713 4.816362 5.805063 5.439418 0.000000 5.809913 4.787904 2.474108 2.998592 2.838705 3.212085 3.333481 5.786009 1.103074 3.955955 4.050900 4.302485 7.228775 2.195223 3.276304 3.504252 3.691601 5.595984 5.801924 1.800474 0.000000 2.923201 6.020606 6.021026 4.724200 3.460311 2.188717 3.927254 5.485589 5.490393 1.093744 3.451555 2.176597 6.816903 6.821183 4.725564 2.509881 5.022070 4.658680 5.395133 5.404832 4.661195 0.000000 2.922970 5.344748 5.344415 4.734517 3.456198 3.921140 2.183059 5.635674 5.643953 3.448941 1.094005 2.178842 6.591680 6.598779 5.604839 5.017749 2.520318 4.794178 6.309529 6.319695 4.805820 4.347778 0.000000 8.886829 2.993463 5.905543 4.618140 5.334398 5.977030 5.849497 2.194971 7.387450 6.973813 6.858490 7.346952 1.104380 8.624381 4.688015 5.974709 5.733943 3.116639 2.547831 7.308597 7.616234 7.652638 7.470652 0.000000 7.830319 2.994017 5.944055 4.614373 4.906054 5.647781 5.013645 2.192189 7.447890 6.386434 5.823552 6.445046 1.104410 8.700543 5.027244 5.955339 4.832662 2.544730 3.114341 7.582377 7.460756 7.152557 6.250602 1.789948 0.000000 8.037677 3.798362 6.692289 5.064410 5.310610 5.644095 5.761229 2.176250 7.940315 6.359849 6.460539 6.719512 1.105637 9.324881 5.125817 5.688598 5.885513 2.543949 2.542029 7.840671 7.941172 6.898826 7.065092 1.788271 1.787711 0.000000 7.833351 5.945112 2.993902 4.613906 4.906749 5.647728 5.016376 7.447589 2.192158 6.387371 5.827076 6.447577 8.700926 1.104409 5.024672 5.954045 4.835938 7.458589 7.582663 3.114338 2.544645 7.152932 6.255162 8.891405 8.786896 9.594887 0.000000 8.893486 5.903982 2.993450 4.618344 5.337092 5.980957 5.852820 7.388280 2.195001 6.979160 6.863392 7.352685 8.624235 1.104386 4.687120 5.978097 5.735984 7.616698 7.311596 2.547893 3.116630 7.658371 7.475683 8.630697 8.889587 9.512782 1.789952 0.000000 8.048457 6.691902 3.798349 5.064322 5.314381 5.647993 5.768011 7.940397 2.176281 6.366515 6.469833 6.728606 9.324739 1.105636 5.122523 5.690015 5.891757 7.941828 7.840478 2.542120 2.543879 6.905114 7.075678 9.512037 9.595077 10.113674 1.787713 1.788273 0.000000 C11H15ClS2 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 0 231.70069999999987 AuxInfo=1/0/N:13,14,8,9,6,7,10,11,5,12,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:29ClSSCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s2;s3;s6;s7;s1s10s11;s8;s9;s4;s6;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4771914 0.3008096 0.2031634 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= 8001 NPrTT= 38011 LenC2= 7052 LenP2D= 21760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 187 187 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1683.21532537442 -1683.27046404268 -0.055138668259 -1683.47953873436 -0.209074691687 -1683.47983229762 -0.000293563257 -1683.50475730211 -0.024925004493 -1683.50635041392 -0.001593111802 -1683.50640630642 -0.000055892505 -1683.50641763432 -0.000011327897 -1683.50641898753 -0.000001353214 -1683.50643291613 -0.000013928594 -1683.50643323838 -0.000000322252 -1683.50643308611 0.000000152266 -1683.50643331428 -0.000000228172 -1683.50643331831 -0.000000004025 -1683.50643331877 -0.000000000463 -1683.50643331887 -0.000000000103 -1683.50643331883 0.000000000045 -1683.50643332 17 1.677703440029e+03 -6.314620608024e+03 1.784429674284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614071. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.32D-15 1.11D-09 XBig12= 3.70D+02 1.15D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.32D-15 1.11D-09 XBig12= 6.57D+01 1.23D+00. 87 vectors produced by pass 2 Test12= 9.32D-15 1.11D-09 XBig12= 6.18D-01 1.45D-01. 87 vectors produced by pass 3 Test12= 9.32D-15 1.11D-09 XBig12= 6.62D-04 3.75D-03. 58 vectors produced by pass 4 Test12= 9.32D-15 1.11D-09 XBig12= 1.16D-07 3.16D-05. 8 vectors produced by pass 5 Test12= 9.32D-15 1.11D-09 XBig12= 9.45D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 9.32D-15 1.11D-09 XBig12= 1.37D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.646 -0.017 168.569 -5.532 -0.048 130.439 362.192 0.120 242.925 -26.721 -0.165 271.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1493.700S Tue Jan 9 18:00:48 2018 -100.70643 -88.07828 -88.07826 -9.97415 -9.96440 -9.93362 -9.92847 -9.92788 -9.92784 -9.92740 -9.92672 -9.92206 -9.89685 -9.89683 -9.18545 -7.67888 -7.67886 -7.01117 -6.99754 -6.99715 -5.70261 -5.70260 -5.69792 -5.69790 -5.68722 -5.68721 -0.81688 -0.77935 -0.74541 -0.72139 -0.69889 -0.69685 -0.65906 -0.62834 -0.58078 -0.57128 -0.54877 -0.53413 -0.51718 -0.46472 -0.43832 -0.42412 -0.41104 -0.41046 -0.40118 -0.39852 -0.39412 -0.38545 -0.36134 -0.34853 -0.34681 -0.34261 -0.33246 -0.32315 -0.32076 -0.31657 -0.31209 -0.28405 -0.27945 -0.27230 -0.26986 -0.24660 -0.22457 -0.19386 -0.18710 -0.06578 -0.05595 -0.01878 -0.01168 0.00190 0.01166 0.04936 0.08274 0.08976 0.09002 0.10603 0.10911 0.11458 0.12609 0.14047 0.14308 0.14646 0.14891 0.16143 0.16738 0.16946 0.17074 0.17834 0.17838 0.18662 0.19025 0.19963 0.21810 0.23772 0.24649 0.25188 0.26571 0.26858 0.27090 0.28069 0.28320 0.28716 0.29402 0.29687 0.30614 0.31063 0.33461 0.33779 0.34071 0.35906 0.36919 0.38325 0.38343 0.39927 0.40580 0.42103 0.42727 0.42837 0.44374 0.44897 0.47498 0.49867 0.50337 0.50843 0.56419 0.56524 0.58163 0.60144 0.60462 0.61921 0.62727 0.62772 0.65344 0.65727 0.67934 0.68655 0.73593 0.74449 0.78912 0.81203 0.84077 0.84559 0.88154 0.90032 0.90530 0.90846 0.92923 0.94339 0.96358 0.97578 1.02797 1.04169 1.04697 1.05039 1.06882 1.07520 1.07722 1.09172 1.09320 1.14260 1.14599 1.16693 1.16936 1.23747 1.25950 1.29363 1.36181 1.45969 5.13908 5.16103 5.17043 5.17418 5.26783 5.29099 5.87139 5.90219 5.90708 7.38843 7.44321 8.79689 22.28140 22.48737 22.51262 22.51839 22.55788 22.59208 22.62681 22.62906 22.64180 22.68414 22.76145 191.62934 191.68226 217.69721 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 29 Cl S S C C C C C C C C C C C H H H H H H H H H H H H H H H -0.055937 0.206320 0.206143 -0.969246 0.596849 -0.428315 -0.299228 -0.581661 -0.581497 -0.203625 -0.209790 -0.114630 -0.653447 -0.653443 0.317822 0.240540 0.271853 0.267991 0.247672 0.247653 0.267887 0.256329 0.255813 0.230758 0.231603 0.221592 0.231627 0.230773 0.221594 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 Cl S S C C C C C C C C C C C -0.055937 0.206320 0.206143 -0.651424 0.596849 -0.187775 -0.027375 -0.065999 -0.065957 0.052704 0.046022 -0.114630 0.030507 0.030551 0.00000 -5.56954570e-02 -1.22063522e-03 9.21863011e-01 2.02646212e+02 -1.72319874e-02 1.68569146e+02 -5.53164343e+00 -4.81690847e-02 1.30438908e+02 -6.7120 -0.0025 0.0010 0.0020 7.3679 8.8970 20.2072 29.3267 35.7886 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 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|A|A|A 19.6676 29.0939 35.7769 49.7137 60.9891 67.9822 73.9993 126.0433 134.2916 184.7880 207.7171 232.0841 235.8516 239.8821 295.4532 307.1260 348.1138 370.5909 405.9710 431.2587 509.5107 613.5406 621.8524 629.0493 637.8996 671.9629 722.7734 730.7104 791.0319 793.0074 824.0040 824.5876 837.4694 946.5814 961.7349 994.3731 995.6131 998.0527 1031.6517 1035.6775 1060.8433 1069.7021 1070.7234 1103.1981 1141.2454 1178.8323 1201.2615 1226.8690 1238.7521 1239.7753 1275.7800 1277.4102 1296.0295 1379.8014 1393.1212 1395.7381 1395.7989 1459.7356 1460.4799 1470.4637 1470.5249 1472.2997 1483.6313 1483.7102 1581.6862 1594.0083 2986.8061 2986.9796 3011.3609 3011.7414 3032.2276 3075.1016 3075.3631 3081.3365 3081.4085 3101.8551 3102.1388 3126.4336 3148.9977 3169.0084 3172.2900 3.5858 4.8012 3.5714 1.9273 1.8780 8.4703 3.5755 5.9405 9.9046 5.3981 6.3359 2.4463 1.1091 1.5044 4.6500 4.4353 6.4153 5.3817 2.9460 8.7364 3.2899 6.7642 4.5066 4.9826 6.9541 5.6737 5.9811 3.1368 1.1089 1.1174 1.2483 5.3297 1.6935 1.3510 1.3714 1.7734 1.9056 3.9972 1.2011 1.2063 2.1878 2.4397 2.4531 1.3715 1.1266 1.1205 1.8983 1.7216 1.2380 1.2339 1.2578 1.2570 1.2819 5.5133 2.9610 1.2025 1.2048 1.0862 1.0892 1.0406 1.0459 2.3685 1.0481 1.0479 7.2526 6.3746 1.0353 1.0353 1.0571 1.0574 1.0865 1.1045 1.1045 1.0988 1.0987 1.1048 1.1048 1.0897 1.0886 1.0954 1.0968 0.0008 0.0024 0.0027 0.0028 0.0041 0.0231 0.0115 0.0556 0.1052 0.1086 0.1611 0.0776 0.0363 0.0510 0.2392 0.2465 0.4580 0.4355 0.2861 0.9573 0.5032 1.5002 1.0268 1.1616 1.6672 1.5094 1.8409 0.9868 0.4088 0.4140 0.4994 2.1351 0.6998 0.7132 0.7474 1.0331 1.1129 2.3459 0.7532 0.7624 1.4506 1.6448 1.6570 0.9834 0.8645 0.9175 1.6140 1.5268 1.1193 1.1174 1.2062 1.2085 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