Gaussian 09 GINC-KIMIK2020 CBGUSER 000236472 EM64L-G09RevD.01 16-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 351.0548999999998 0 1 AuxInfo=1/0/N:23,19,22,15,20,16,12,21,17,14,13,11,18,2,1,10,9,4,7,8,5,6,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:29ClClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s5s6;s7s8;s3;;s9s11;s1s11;s12;s13;s10s15;s3s4s12;s12;s14;s2s16s20;s17;s19s22;s15;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14612.inp" -scrdir="/scratch/" chk=000236472.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 000236472 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 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R30 1 2 3 3 4 5 6 7 8 9 10 11 11 12 12 12 13 14 15 15 16 16 17 19 19 20 20 22 22 23 14 21 11 18 18 9 9 10 10 13 17 13 14 15 18 19 16 20 17 24 21 25 22 23 26 21 27 23 28 29 1.702 1.7132 1.374 1.4226 1.1953 1.2174 1.2186 1.2188 1.2185 1.4792 1.4816 1.407 1.4115 1.4018 1.4764 1.4065 1.4073 1.3924 1.4005 1.0996 1.3933 1.0997 1.4067 1.3984 1.1018 1.4047 1.0957 1.3947 1.0977 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 6 7 7 8 3 3 13 15 15 18 9 9 11 1 1 11 12 12 17 13 13 21 10 10 15 3 3 4 12 12 23 14 14 21 2 2 16 17 17 23 19 19 22 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 6 13 13 8 17 17 13 14 14 18 19 19 11 16 16 11 20 20 17 24 24 21 25 25 15 22 22 4 12 12 23 26 26 21 27 27 16 20 20 23 28 28 22 29 29 121.5153 125.0342 116.9658 117.9995 125.3351 117.2996 117.3651 118.246 121.2621 120.2593 118.5005 120.7869 120.702 121.5474 118.8943 119.5583 118.7859 120.8846 120.3262 118.4461 121.213 120.3407 119.1271 119.6157 121.257 119.3241 119.3067 121.3691 121.055 106.6176 132.3196 119.7893 119.4504 120.7595 118.6911 120.6361 120.6724 119.1667 118.8017 122.0314 119.3177 119.5709 121.1114 120.2893 119.7492 119.9615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 5 5 6 6 7 7 8 8 3 3 14 14 3 3 13 13 18 18 19 19 15 15 19 19 15 15 18 18 9 9 11 11 1 1 11 11 12 12 24 24 13 13 25 25 10 10 15 15 12 12 26 26 14 14 27 27 17 17 28 28 3 3 3 3 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 11 11 18 18 13 13 13 13 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23 13 14 4 12 11 16 11 16 15 22 15 22 9 16 9 16 1 20 1 20 17 24 17 24 3 4 3 4 23 26 23 26 21 25 21 25 21 27 21 27 10 22 10 22 2 20 2 20 23 28 23 28 22 29 22 29 2 16 2 16 19 29 19 29 -124.0605 61.4676 -1.1455 177.9604 -174.8746 5.0718 5.3617 -174.6919 178.8391 -1.105 -1.2965 178.7593 5.614 -174.3321 -179.8566 0.1973 -4.4516 174.8958 -178.8132 0.5341 179.2414 -0.6111 0.4181 -179.4344 150.8569 -30.179 -30.3188 148.6454 -0.1233 179.5601 -178.9206 0.7628 179.3043 -0.5552 -0.7482 179.3924 178.6428 -1.1259 -0.6906 179.5407 179.6153 -0.4418 -0.5309 179.4121 -179.5663 0.5956 0.2908 -179.5473 -179.8901 0.1828 0.167 -179.7602 -0.1611 179.751 -179.8403 0.0718 -179.7116 0.127 0.057 179.8956 0.1398 -179.7721 -179.9342 0.1539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 174 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= 12561 NPrTT= 64760 LenC2= 10049 LenP2D= 31681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.75D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00288 0.00612 0.00811 0.01555 0.01622 0.01741 0.01772 0.02010 0.02019 0.02039 0.02055 0.02068 0.02072 0.02077 0.02086 0.02100 0.02105 0.02117 0.02137 0.02152 0.02518 0.03320 0.05227 0.08554 0.09967 0.15589 0.15972 0.15989 0.16000 0.16002 0.16021 0.18311 0.22011 0.22552 0.23224 0.23552 0.24071 0.24412 0.24646 0.24877 0.24992 0.25001 0.25006 0.25022 0.25138 0.25472 0.26657 0.27263 0.29622 0.31150 0.33589 0.33721 0.33809 0.33948 0.34175 0.34245 0.34506 0.34660 0.34880 0.36435 0.38903 0.41111 0.41610 0.41813 0.42218 0.44440 0.44717 0.44990 0.45270 0.45858 0.46091 0.46301 0.47610 0.51977 0.57379 0.75555 0.93022 0.95981 0.96605 1.07888 RFO step: Lambda=-2.14932829D-08. 1 2 0.00129557 0.00000097 0.00000079 0.00000032 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 R30 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 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 3.40865 3.41893 2.64958 2.72670 2.34287 2.43714 2.43329 2.43817 2.43515 2.81550 2.81494 2.68669 2.67549 2.67492 2.80599 2.68212 2.66797 2.65799 2.65590 2.06687 2.64970 2.06415 2.66919 2.66695 2.06470 2.66383 2.06482 2.66553 2.06593 2.06739 2.05944 2.16590 2.04325 2.07403 2.17125 2.05371 2.05823 2.15161 2.07489 2.05309 2.04755 2.10017 2.13545 2.12846 2.03343 2.12117 2.07622 2.07682 2.13013 2.06568 2.10985 2.10765 2.07010 2.07868 2.13439 2.07367 2.07353 2.13598 2.12959 1.92774 2.22538 2.09414 2.08160 2.10744 2.06509 2.10281 2.11529 2.08253 2.07394 2.12671 2.06882 2.08372 2.13065 2.10158 2.09268 2.08893 -1.46769 1.76731 -0.10917 3.06331 -2.85463 0.27059 0.29155 -2.86641 3.13658 -0.00543 -0.00613 3.13504 0.07243 -3.05198 3.12170 -0.00271 -0.08016 3.06418 -3.13361 0.01072 3.13795 -0.00048 0.00113 -3.13731 3.08435 -0.02423 -0.06211 3.11249 -0.00056 3.13680 -3.13714 0.00022 -3.13363 0.00219 -0.00833 3.12749 3.13699 -0.00656 -0.00735 3.13229 3.14013 -0.00103 -0.00462 3.13740 -3.13216 0.01201 0.01540 -3.12362 -3.14082 0.00242 0.00035 -3.13960 -0.00014 3.13898 -3.13744 0.00169 3.13979 -0.00436 0.00017 3.13920 0.00025 -3.13888 3.14015 0.00102 -0.00003 -0.00001 0.00000 0.00005 -0.00003 -0.00004 0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00012 -0.00004 0.00005 0.00006 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00026 0.00023 0.00002 0.00000 -0.00001 0.00001 -0.00012 0.00005 0.00007 0.00005 0.00003 -0.00008 -0.00001 0.00000 0.00002 -0.00007 0.00010 -0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00194 -0.00181 0.00012 -0.00002 0.00171 0.00178 0.00186 0.00193 -0.00008 -0.00007 -0.00008 -0.00006 0.00025 0.00017 0.00013 0.00005 -0.00002 -0.00007 0.00013 0.00008 -0.00006 -0.00005 -0.00001 -0.00001 -0.00005 -0.00020 -0.00010 -0.00025 0.00001 0.00001 0.00006 0.00006 -0.00020 -0.00018 -0.00013 -0.00012 -0.00017 -0.00009 -0.00012 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00009 0.00009 0.00007 0.00007 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00005 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00010 -0.00002 -0.00004 0.00007 -0.00001 -0.00001 -0.00008 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00010 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00039 0.00044 -0.00011 -0.00008 0.00018 0.00026 0.00021 0.00028 -0.00001 -0.00005 -0.00003 -0.00006 0.00011 0.00004 0.00006 -0.00002 -0.00006 -0.00006 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00007 0.00010 0.00003 0.00006 -0.00005 -0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00003 0.00002 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00006 -0.00001 -0.00005 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00005 0.00002 0.00002 -0.00003 0.00007 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00016 -0.00003 0.00004 0.00016 -0.00003 -0.00005 0.00012 -0.00001 -0.00001 -0.00009 0.00003 -0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00001 0.00005 -0.00006 -0.00001 0.00001 0.00000 -0.00022 0.00018 0.00002 -0.00001 -0.00001 0.00003 -0.00009 0.00004 0.00006 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 -0.00007 0.00009 -0.00002 -0.00002 -0.00001 0.00003 -0.00008 0.00003 0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00156 -0.00137 0.00001 -0.00010 0.00189 0.00204 0.00207 0.00221 -0.00009 -0.00011 -0.00010 -0.00012 0.00036 0.00021 0.00018 0.00003 -0.00008 -0.00013 0.00011 0.00006 -0.00008 -0.00009 0.00001 0.00000 0.00002 -0.00010 -0.00007 -0.00019 -0.00003 -0.00004 0.00006 0.00005 -0.00024 -0.00023 -0.00010 -0.00009 -0.00013 -0.00010 -0.00008 -0.00005 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00008 0.00002 0.00007 0.00003 0.00003 0.00001 0.00001 0.00004 0.00001 0.00005 0.00002 0.00005 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00000 3.40849 3.41890 2.64962 2.72686 2.34284 2.43709 2.43341 2.43817 2.43514 2.81541 2.81497 2.68665 2.67545 2.67493 2.80597 2.68213 2.66796 2.65803 2.65589 2.06687 2.64974 2.06415 2.66919 2.66695 2.06469 2.66380 2.06482 2.66553 2.06592 2.06739 2.05927 2.16590 2.04330 2.07397 2.17124 2.05372 2.05822 2.15139 2.07506 2.05311 2.04754 2.10016 2.13548 2.12837 2.03347 2.12123 2.07625 2.07686 2.13007 2.06567 2.10985 2.10766 2.07003 2.07877 2.13437 2.07365 2.07352 2.13601 2.12951 1.92777 2.22543 2.09416 2.08159 2.10743 2.06512 2.10277 2.11530 2.08250 2.07396 2.12672 2.06880 2.08372 2.13066 2.10157 2.09268 2.08894 -1.46925 1.76594 -0.10916 3.06320 -2.85274 0.27263 0.29361 -2.86420 3.13649 -0.00554 -0.00624 3.13492 0.07280 -3.05176 3.12189 -0.00267 -0.08024 3.06405 -3.13350 0.01078 3.13788 -0.00057 0.00114 -3.13731 3.08437 -0.02433 -0.06218 3.11230 -0.00060 3.13675 -3.13708 0.00027 -3.13388 0.00195 -0.00843 3.12740 3.13686 -0.00666 -0.00742 3.13224 3.14011 -0.00103 -0.00462 3.13742 -3.13213 0.01209 0.01542 -3.12355 -3.14079 0.00245 0.00036 -3.13959 -0.00010 3.13900 -3.13739 0.00171 3.13985 -0.00436 0.00020 3.13918 0.00022 -3.13888 3.14012 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000011 0.007074 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.567257e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 4 5 6 7 8 9 10 11 11 12 12 12 13 14 15 15 16 16 17 19 19 20 20 22 22 23 14 21 11 18 18 9 9 10 10 13 17 13 14 15 18 19 16 20 17 24 21 25 22 23 26 21 27 23 28 29 1.8038 1.8092 1.4021 1.4429 1.2398 1.2897 1.2876 1.2902 1.2886 1.4899 1.4896 1.4217 1.4158 1.4155 1.4849 1.4193 1.4118 1.4065 1.4054 1.0937 1.4022 1.0923 1.4125 1.4113 1.0926 1.4096 1.0927 1.4105 1.0932 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 6 7 7 8 3 3 13 15 15 18 9 9 11 1 1 11 12 12 17 13 13 21 10 10 15 3 3 4 12 12 23 14 14 21 2 2 16 17 17 23 19 19 22 3 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 6 13 13 8 17 17 13 14 14 18 19 19 11 16 16 11 20 20 17 24 24 21 25 25 15 22 22 4 12 12 23 26 26 21 27 27 16 20 20 23 28 28 22 29 29 117.9973 124.0968 117.0695 118.8331 124.4036 117.6687 117.9276 123.278 118.8822 117.6332 117.3158 120.3311 122.3525 121.952 116.507 121.5341 118.9589 118.9932 122.0477 118.3548 120.8856 120.7594 118.6078 119.0998 122.2915 118.8127 118.8044 122.3829 122.0163 110.4514 127.505 119.9852 119.2669 120.7474 118.3207 120.4821 121.1972 119.3204 118.8281 121.8514 118.5345 119.3884 122.077 120.4115 119.9015 119.6868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 11 11 5 5 6 6 7 7 8 8 3 3 14 14 3 3 13 13 18 18 19 19 15 15 19 19 15 15 18 18 9 9 11 11 1 1 11 11 12 12 24 24 13 13 25 25 10 10 15 15 12 12 26 26 14 14 27 27 17 17 28 3 3 3 3 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 11 11 18 18 13 13 13 13 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 13 14 4 12 11 16 11 16 15 22 15 22 9 16 9 16 1 20 1 20 17 24 17 24 3 4 3 4 23 26 23 26 21 25 21 25 21 27 21 27 10 22 10 22 2 20 2 20 23 28 23 28 22 29 22 29 2 16 2 16 19 29 19 -84.0926 101.2596 -6.2549 175.5145 -163.5584 15.5038 16.7044 -164.2334 179.7129 -0.3108 -0.3515 179.6248 4.1501 -174.8653 178.8603 -0.1551 -4.5927 175.5644 -179.5428 0.6143 179.7915 -0.0275 0.0646 -179.7545 176.7203 -1.3884 -3.5586 178.3326 -0.0322 179.7252 -179.745 0.0124 -179.5439 0.1254 -0.4775 179.1919 179.7363 -0.3759 -0.4208 179.467 179.9162 -0.0592 -0.2645 179.7601 -179.4596 0.688 0.8822 -178.9703 -179.9555 0.1388 0.0199 -179.8858 -0.0082 179.8504 -179.7619 0.0967 179.8968 -0.2501 0.0098 179.863 0.0145 -179.8444 179.9175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.0548999999998 AuxInfo=1/0/N:23,19,22,15,20,16,12,21,17,14,13,11,18,2,1,10,9,4,7,8,5,6,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:29ClClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s5s6;s7s8;s3;;s9s11;s1s11;s12;s13;s10s15;s3s4s12;s12;s14;s2s16s20;s17;s19s22;s15;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.378173 0.000000 2.962992 5.863133 0.000000 2.845695 6.594435 2.281810 0.000000 6.258017 5.205249 4.041206 5.600119 0.000000 5.291023 6.248580 2.486804 4.070162 2.161093 0.000000 8.026653 12.728750 6.980903 6.536202 10.213109 8.056670 0.000000 6.623551 11.599847 6.234269 5.233081 9.871183 7.786106 2.165165 0.000000 5.199505 5.165956 2.834185 4.446358 1.217390 1.218609 9.127685 8.699299 0.000000 6.893741 11.660072 6.010751 5.390676 9.434595 7.295818 1.218793 1.218475 8.303228 0.000000 2.683832 4.492810 1.374036 2.761428 3.586747 2.792139 8.299360 7.394989 2.518983 7.284427 0.000000 4.193164 8.110755 2.324801 2.446344 5.759889 3.694735 4.717154 4.130893 4.587377 3.765316 3.640731 0.000000 3.996380 3.989259 2.386921 3.858837 2.302848 2.316335 9.285656 8.552206 1.479173 8.336978 1.406976 4.583408 0.000000 1.701994 3.976827 2.427642 3.041373 4.745900 4.200811 8.849397 7.672961 3.809728 7.758818 1.411539 4.425474 2.444090 0.000000 4.722767 9.203903 3.580809 3.019730 7.147909 5.076625 3.569643 2.731277 5.973152 2.487815 4.822698 1.401755 5.887329 5.360362 0.000000 4.513978 2.683877 3.671919 4.874511 2.717101 3.574270 10.630619 9.786781 2.485949 9.648149 2.431756 5.922734 1.407258 2.812491 7.178407 0.000000 6.008758 10.461269 4.684786 4.396264 7.983559 5.840235 2.310216 2.310748 6.865549 1.481625 6.008675 2.407630 6.977917 6.640934 1.400532 8.323218 0.000000 3.054097 6.780891 1.422565 1.195271 5.101664 3.323957 6.023526 5.052696 3.893551 4.961256 2.440321 1.476390 3.526834 3.106796 2.473797 4.753865 3.753214 0.000000 5.164837 8.465051 2.691039 3.614530 5.305411 3.174567 4.945195 4.954557 4.251264 4.270515 4.026056 1.406545 4.640837 5.085753 2.441645 6.042756 2.788918 2.505717 0.000000 2.696006 2.688390 3.692103 4.241962 4.963883 5.002398 10.238232 9.013583 4.302640 9.139234 2.432272 5.789862 2.823637 1.392388 6.739596 2.447614 8.029983 4.439161 6.381947 0.000000 3.987107 1.713236 4.150320 5.006069 4.108907 4.727637 11.034184 9.967920 3.761874 9.979952 2.779579 6.402677 2.414641 2.406262 7.518344 1.393314 8.758937 5.095206 6.763511 1.404743 0.000000 6.734079 10.752416 4.890790 5.150027 7.676476 5.540140 2.733068 3.575547 6.660176 2.492910 6.263627 2.800708 7.030278 7.111111 2.447776 8.423550 1.406750 4.276939 2.422448 8.480160 9.040145 0.000000 6.365934 9.827541 4.062143 4.826864 6.408878 4.316358 4.126499 4.727246 5.455759 3.770165 5.403726 2.426593 5.980393 6.429889 2.818798 7.380705 2.417767 3.783749 1.398421 7.740376 8.131181 1.394718 0.000000 4.430677 9.199417 3.973409 2.820235 7.710223 5.740673 3.910988 2.429865 6.512669 2.703453 5.037307 2.184405 6.219281 5.316775 1.099612 7.407152 2.174055 2.699820 3.444046 6.652665 7.568909 3.442350 3.918342 0.000000 5.613497 2.853545 4.554822 5.810607 2.399874 3.894721 11.439980 10.701700 2.686916 10.499970 3.427310 6.740856 2.172356 3.912130 8.046738 1.099662 9.133323 5.654473 6.705822 3.446626 2.177293 9.122136 7.993110 8.341662 0.000000 5.205359 7.798631 2.376540 3.841288 4.279555 2.198134 6.027412 6.032127 3.288721 5.372257 3.540203 2.171703 3.872736 4.775905 3.433307 5.265973 3.890638 2.719843 1.101814 5.955258 6.134547 3.425145 2.178444 4.346760 5.825809 0.000000 2.871570 2.844537 4.588920 4.853303 6.034349 6.080165 10.794949 9.426686 5.398211 9.666330 3.429941 6.539847 3.919291 2.166604 7.349560 3.437173 8.663161 5.185626 7.250171 1.095697 2.178120 9.223900 8.584725 7.130395 4.347842 6.911872 0.000000 7.776197 11.812783 5.958659 6.230136 8.573655 6.464743 2.418257 3.902593 7.611393 2.694889 7.331930 3.898248 8.059770 8.186331 3.434220 9.456873 2.169794 5.374382 3.424194 9.554116 10.102682 1.097701 2.175388 4.336523 10.123053 4.342269 10.293471 0.000000 7.200615 10.265946 4.709265 5.748007 6.434309 4.482398 4.795206 5.693260 5.629797 4.649813 5.978570 3.416492 6.357612 7.104598 3.911448 7.735164 3.411114 4.663260 2.160071 8.352529 8.605468 2.159013 1.092665 5.010986 8.231765 2.504115 9.250065 2.507610 0.000000 0.5034098 0.1039353 0.0884698 -18.80919 -18.80918 -18.80338 -14.25237 -14.23411 -10.06816 -10.02955 -10.01118 -10.00735 -10.00539 -9.98567 -9.96947 -9.96616 -9.96283 -9.95637 -9.95365 -9.94700 -9.94529 -9.22794 -9.22327 -7.05367 -7.04884 -7.03959 -7.03876 -7.03505 -7.03432 -1.20206 -1.18600 -1.07696 -1.03161 -1.01647 -1.00487 -0.88700 -0.86003 -0.84260 -0.82580 -0.77113 -0.75900 -0.74158 -0.71665 -0.68936 -0.66206 -0.64244 -0.59966 -0.57912 -0.57375 -0.56128 -0.53215 -0.52232 -0.51670 -0.51556 -0.51041 -0.48454 -0.47825 -0.47415 -0.46766 -0.46498 -0.45223 -0.44794 -0.44659 -0.42888 -0.42373 -0.42212 -0.40955 -0.39444 -0.38296 -0.37151 -0.36550 -0.35923 -0.35103 -0.33105 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22401 0.97488 1.00882 1.09495 0.92515 1.79634 1.79708 1.79530 0.22700 0.22739 0.22741 0.85125 0.85579 0.83463 0.76720 0.80575 0.76862 0.74382 1.22403 0.97452 1.00969 1.09157 0.92564 1.78291 1.80292 1.80297 0.22821 0.22710 0.22688 0.67948 0.92801 0.93100 0.50246 0.94644 0.93390 1.13228 0.85934 0.94241 0.89433 0.98835 1.25073 1.22530 0.16232 0.45233 0.37982 1.13247 0.85915 0.97784 0.83854 1.28722 1.03058 1.09118 0.37335 0.32838 0.21430 1.13260 0.85891 0.98360 0.90822 1.18568 1.07244 1.09014 0.31079 0.32463 0.29707 1.13258 0.85891 0.97963 0.91473 0.92833 1.15437 1.27348 0.14705 0.37512 0.40402 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0.96508 0.71956 0.92118 0.10017 0.19368 0.07504 1.17435 0.81399 0.75289 0.52799 0.90351 0.83389 0.88830 0.01032 0.16197 0.14943 1.17433 0.81399 0.75160 0.62270 0.81510 0.88200 0.91502 -0.07473 0.15913 0.07791 1.17439 0.81402 0.75870 0.55906 0.96735 0.73503 0.91224 0.15570 0.19856 0.07553 1.17437 0.81408 0.75527 0.52915 0.91367 0.75926 0.95336 -0.07299 0.22428 0.14732 0.50086 0.18982 0.49879 0.19218 0.50286 0.18518 0.50494 0.20869 0.50491 0.20613 0.51369 0.23568 3.6821 1.3553 1.6892 4.2718 -157.4463 -145.4423 -149.3732 9.1241 -20.2829 3.0987 -6.6924 5.3116 1.3807 9.1241 -20.2829 3.0987 56.3615 -99.1614 74.9432 -50.2254 -60.7227 82.3965 -54.5305 -13.7445 6.5837 -9.9441 -12783.1097 -832.1085 -1861.1010 492.9042 -532.9933 208.0822 433.5412 -242.6142 468.6730 -2063.4074 -2265.4554 -475.0526 197.2320 -48.6641 157.8787 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 0 351.0548999999998 AuxInfo=1/0/N:23,19,22,15,20,16,12,21,17,14,13,11,18,2,1,10,9,4,7,8,5,6,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:29ClClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s5s6;s7s8;s3;;s9s11;s1s11;s12;s13;s10s15;s3s4s12;s12;s14;s2s16s20;s17;s19s22;s15;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539033 0.000000 2.989114 6.034640 0.000000 3.989616 6.654917 2.348595 0.000000 6.418513 5.268789 4.231524 4.891613 0.000000 5.493466 6.392447 2.703938 3.143347 2.276664 0.000000 8.901071 12.991509 7.206761 6.483303 9.871134 7.609157 0.000000 8.002363 11.691061 6.422898 5.036402 8.932541 6.729612 2.281241 0.000000 5.325754 5.240207 2.982255 3.678449 1.289681 1.287643 8.826002 7.863373 0.000000 7.876675 11.816818 6.169600 5.244436 8.855192 6.590517 1.290226 1.288625 7.775151 0.000000 2.780492 4.636052 1.402095 2.767503 3.665483 2.884318 8.491670 7.499645 2.546193 7.393253 0.000000 4.589494 8.296193 2.405007 2.446126 5.699982 3.514498 4.802934 4.186745 4.479485 3.784495 3.710333 0.000000 4.092328 4.089121 2.484908 3.415220 2.373163 2.393367 9.231141 8.170806 1.489898 8.122974 1.421733 4.560842 0.000000 1.803779 4.082736 2.426525 3.538987 4.787461 4.289126 9.322200 8.277449 3.815890 8.218214 1.415807 4.627221 2.427557 0.000000 5.614913 9.348415 3.710365 2.902359 6.657793 4.407362 3.645224 2.772052 5.483257 2.492416 4.902049 1.415507 5.673525 5.762388 0.000000 4.621003 2.779184 3.770083 4.516154 2.728764 3.622803 10.593857 9.426368 2.467926 9.457400 2.472690 5.926653 1.411830 2.817257 7.003992 0.000000 6.681721 10.658991 4.826100 4.304965 7.715902 5.440486 2.380863 2.382754 6.596850 1.489600 6.120442 2.422518 6.897893 6.979942 1.405442 8.266707 0.000000 3.688832 6.895030 1.442910 1.239794 4.772013 2.812759 6.104752 5.073544 3.491743 4.968976 2.438702 1.484864 3.301705 3.378255 2.477403 4.596715 3.765041 0.000000 4.900549 8.767107 2.753937 3.709129 6.013223 3.958957 5.017852 5.026013 4.877003 4.289361 4.149024 1.419317 5.009501 5.043553 2.459115 6.387243 2.799768 2.544569 0.000000 2.773355 2.778456 3.729507 4.604988 4.996120 5.092154 10.667915 9.512478 4.310931 9.533656 2.469061 5.973906 2.822405 1.406548 7.071001 2.457487 8.330419 4.647798 6.411590 0.000000 4.079798 1.809221 4.225864 4.990020 4.124083 4.797872 11.223251 10.010666 3.758681 10.069054 2.826861 6.498637 2.419720 2.417991 7.587399 1.402162 8.876652 5.119124 6.961628 1.409636 0.000000 6.923640 11.054156 5.037004 5.148052 7.973673 5.761139 2.770925 3.652388 6.897351 2.498303 6.422349 2.834687 7.227950 7.288402 2.469159 8.627952 1.412475 4.318886 2.448828 8.674920 9.246168 0.000000 6.116236 10.171204 4.164815 4.894171 7.186909 5.104043 4.180752 4.808606 6.122894 3.786399 5.559418 2.451199 6.384428 6.421734 2.839472 7.770856 2.426551 3.828354 1.411291 7.799007 8.367743 1.410540 0.000000 5.804323 9.257845 4.095018 2.607650 6.774975 4.607840 3.987170 2.446754 5.620872 2.707491 5.078286 2.188466 5.770561 5.877384 1.093740 7.009444 2.178044 2.685462 3.455073 7.091588 7.565553 3.457434 3.933169 0.000000 5.712975 2.945269 4.645164 5.256870 2.362811 3.894695 11.222227 10.037724 2.635380 10.094120 3.451117 6.670573 2.164806 3.909255 7.697003 1.092303 8.939495 5.387831 7.123590 3.456566 2.189889 9.306789 8.469420 7.673146 0.000000 4.487220 8.157849 2.373600 4.003926 5.580112 3.792536 6.089358 6.092555 4.495013 5.381873 3.668354 2.173581 4.520539 4.526279 3.442357 5.842077 3.892273 2.764514 1.092591 5.845594 6.379843 3.442296 2.182240 4.350704 6.589612 0.000000 2.905612 2.921303 4.600330 5.398385 6.060825 6.165966 11.360955 10.191758 5.403496 10.234166 3.455733 6.759422 3.915050 2.175198 7.817925 3.448584 9.058700 5.476425 7.180037 1.092655 2.185547 9.401439 8.534022 7.816001 4.365015 6.613919 0.000000 7.918929 12.133380 6.107998 6.214940 8.942586 6.750250 2.420418 3.969141 7.909331 2.689909 7.499002 3.927482 8.292165 8.352096 3.446191 9.695953 2.169285 5.411191 3.451701 9.743559 10.324619 1.093241 2.196052 4.341355 10.357027 4.364330 10.454159 0.000000 6.631340 10.672850 4.797384 5.850613 7.664002 5.734138 4.838379 5.777827 6.679930 4.666866 6.151576 3.442401 6.952671 6.973004 3.933485 8.307976 3.421030 4.715145 2.174395 8.323420 8.893314 2.171408 1.094016 5.027180 8.989221 2.515280 9.034825 2.533051 0.000000 0.4760956 0.0962606 0.0889084 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= 237 237 237 237 237 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 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 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 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= 12561 NPrTT= 64760 LenC2= 9971 LenP2D= 31353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.38D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 237 237 237 237 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1977.68810542110 -1977.57332291546 0.114782505641 -1978.13150265710 -0.558179741634 -1978.08560022590 0.045902431197 -1978.18591821855 -0.100317992651 -1978.27670365322 -0.090785434668 -1978.28148658345 -0.004782930231 -1978.28324529245 -0.001758709003 -1978.28339812276 -0.000152830309 -1978.28341673882 -0.000018616062 -1978.28342437256 -0.000007633733 -1978.28349477586 -0.000070403302 -1978.28349456298 0.000000212884 -1978.28349446136 0.000000101615 -1978.28349487063 -0.000000409270 -1978.28349529365 -0.000000423017 -1978.28349530001 -0.000000006365 -1978.28349530057 -0.000000000553 -1978.28349530063 -0.000000000063 -1978.28349530065 -0.000000000018 -1978.28349530071 -0.000000000063 -1978.28349530 21 1.973071324959e+03 -8.884843035277e+03 2.822020549121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072422. IVT= 221396 IEndB= 221396 NGot= 939524096 MDV= 381138535 LenX= 381138535 LenY= 381071530 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44864896e+00 5.33231561e-01 6.64585597e-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 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.022262410 0.034671840 -0.031174873 0.047339640 0.000310050 -0.006677197 -0.006407743 0.013115899 0.008004622 0.006364460 -0.029762298 -0.066684656 0.065980609 -0.041211156 0.060414823 -0.093023083 -0.012327669 0.011833439 -0.085132765 0.006627075 0.046540980 0.014996759 0.011063430 -0.095617602 0.025857237 0.038377620 -0.054020040 0.056855981 -0.014146205 0.039596085 0.000604742 -0.003352168 0.002706264 0.000009658 -0.000861121 -0.006891387 0.014030111 0.008330334 -0.012147116 0.017547634 -0.020652978 0.022425570 -0.004719076 0.000182363 -0.013064510 0.000173603 -0.009469804 0.012810568 0.009914188 -0.002562015 0.008072596 -0.013019844 0.017667672 0.058529283 0.013160761 -0.002035003 0.011576761 0.005886035 0.001651740 -0.004532947 -0.029972432 0.001529654 0.001961496 -0.016928424 0.002761298 0.000067412 0.001663378 -0.001715775 0.009736560 -0.000548859 -0.000514519 0.003499088 -0.003316439 0.001912735 -0.002462113 -0.005783615 0.001212264 -0.004392136 -0.000824047 -0.000617481 0.001262361 0.001871590 0.000059404 -0.002228175 -0.000317648 -0.000245188 0.000854843 0.095617602 0.027599609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1978.33094296061 -1978.33106658164 -0.000123621030 -1978.33106589144 0.000000690194 -1978.33106467470 0.000001216745 -1978.33106710283 -0.000002428133 -1978.33106809274 -0.000000989910 -1978.33106810132 -0.000000008580 -1978.33106810199 -0.000000000668 -1978.33106810215 -0.000000000166 -1978.33106810226 -0.000000000106 -1978.33106810223 0.000000000035 -1978.33106810 11 1.971216102616e+03 -8.788560074532e+03 2.775177557015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072422. IVT= 221396 IEndB= 221396 NGot= 939524096 MDV= 381138535 LenX= 381138535 LenY= 381071530 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= 33411 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.747579 -100.742711 -18.854763 -18.829095 -18.827584 -18.815234 -18.815039 -18.803374 -14.242014 -14.225821 -10.074139 -10.040502 -10.023172 -10.019938 -10.019913 -9.997144 -9.979558 -9.975379 -9.972657 -9.962671 -9.962416 -9.960229 -9.956022 -9.226328 -9.221614 -7.052683 -7.047781 -7.038221 -7.037503 -7.033495 -7.032985 -1.140098 -1.125087 -1.057838 -0.988240 -0.983187 -0.970120 -0.875377 -0.842582 -0.834251 -0.815910 -0.769886 -0.758441 -0.742586 -0.722043 -0.689906 -0.665386 -0.644832 -0.599446 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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0.49959 0.18507 0.51005 0.20711 0.50448 0.20234 0.50524 0.20034 0.51271 0.23901 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 Cl O O O O O O N N C C C C C C C C C C C C C H H H H H H 0.022742 -0.001464 -0.303426 -0.174632 -0.184665 -0.175896 -0.197906 -0.189802 0.024198 0.024487 0.415350 0.299112 0.323385 -0.236450 -0.452493 -0.331347 0.383166 0.171492 -0.329506 -0.221064 -0.095221 -0.346452 -0.179383 0.321709 0.315342 0.282837 0.293182 0.294427 0.248280 0.00000 1.44453506e+00 1.75966762e+00 1.10432771e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6716 4.4726 2.8069 6.4315 -156.3148 -147.5220 -146.6494 -2.5290 -18.7317 3.9250 -6.1527 2.6401 3.5127 -2.5290 -18.7317 3.9250 44.5823 -60.8873 69.5418 -61.5199 25.9309 83.6548 -61.0923 0.1750 -1.6670 1.0635 -13302.8955 -1729.0880 -1034.0344 -193.7015 -449.0737 9.1119 204.1593 -34.7539 193.2569 -2201.1021 -2219.0082 -467.1819 20.9203 -49.2283 -45.5978 0 -1978.3310681 4.288E-9 2.164E-5 -4.5744119,1.9628269,2.611585,-1.8802239,-13.9265525,2.9181179 C01 [X(C13H6Cl2N2O6)] 1.4445351 1.7596676 1.1043277 @ 0.000014491 -0.000024555 0.000011135 -0.000006264 0.000000714 -0.000001717 0.000042067 0.000031955 0.000036037 0.000004613 0.000016267 0.000029823 -0.000033685 0.000017525 -0.000019594 -0.000078068 -0.000020076 -0.000005199 0.000004807 -0.000001769 -0.000001312 -0.000004571 0.000008712 0.000011352 0.000124334 -0.000002853 0.000004762 -0.000004552 -0.000001025 -0.000004421 -0.000004774 0.000002295 -0.000013936 0.000014190 0.000001912 -0.000000248 -0.000013877 -0.000009771 0.000005658 -0.000025878 0.000026172 -0.000002290 -0.000003147 -0.000003244 -0.000002004 0.000011758 -0.000007861 -0.000005195 0.000007542 0.000001756 0.000007152 -0.000049192 -0.000031657 -0.000059475 -0.000006662 -0.000002604 0.000005967 0.000016700 -0.000007604 0.000001741 -0.000005999 0.000012469 -0.000008466 -0.000000741 -0.000001253 0.000005824 0.000000919 -0.000001382 0.000002799 -0.000001922 0.000003602 0.000000367 0.000000042 0.000001854 -0.000006989 -0.000000259 -0.000005441 0.000000784 -0.000004410 0.000003825 -0.000000465 0.000000398 -0.000003631 0.000003248 0.000002141 -0.000004331 0.000004662 351.0548999999998 AuxInfo=1/0/N:23,19,22,15,20,16,12,21,17,14,13,11,18,2,1,10,9,4,7,8,5,6,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:29ClClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s5s6;s7s8;s3;;s9s11;s1s11;s12;s13;s10s15;s3s4s12;s12;s14;s2s16s20;s17;s19s22;s15;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000236472 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H6Cl2N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.0548999999998 0 1 AuxInfo=1/0/N:23,19,22,15,20,16,12,21,17,14,13,11,18,2,1,10,9,4,7,8,5,6,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:29ClClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s5s6;s7s8;s3;;s9s11;s1s11;s12;s13;s10s15;s3s4s12;s12;s14;s2s16s20;s17;s19s22;s15;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15653.inp" -scrdir="/scratch/" chk=000236472-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 000236472 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 35 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000172 0.000047 0.127730 0.031643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.787895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2063.8352738818 258 600 258 90 90 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 0 351.0548999999998 AuxInfo=1/0/N:23,19,22,15,20,16,12,21,17,14,13,11,18,2,1,10,9,4,7,8,5,6,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:29ClClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s5s6;s7s8;s3;;s9s11;s1s11;s12;s13;s10s15;s3s4s12;s12;s14;s2s16s20;s17;s19s22;s15;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.539033 0.000000 2.989114 6.034640 0.000000 3.989616 6.654917 2.348595 0.000000 6.418514 5.268790 4.231524 4.891613 0.000000 5.493467 6.392447 2.703939 3.143347 2.276663 0.000000 8.901072 12.991510 7.206762 6.483304 9.871134 7.609158 0.000000 8.002364 11.691061 6.422898 5.036402 8.932541 6.729612 2.281241 0.000000 5.325754 5.240208 2.982255 3.678448 1.289681 1.287642 8.826002 7.863372 0.000000 7.876675 11.816818 6.169600 5.244435 8.855191 6.590517 1.290226 1.288625 7.775150 0.000000 2.780493 4.636053 1.402095 2.767503 3.665483 2.884318 8.491670 7.499644 2.546193 7.393252 0.000000 4.589495 8.296194 2.405008 2.446126 5.699982 3.514498 4.802934 4.186744 4.479484 3.784494 3.710333 0.000000 4.092329 4.089121 2.484909 3.415220 2.373163 2.393367 9.231141 8.170806 1.489898 8.122974 1.421734 4.560842 0.000000 1.803779 4.082736 2.426525 3.538987 4.787462 4.289126 9.322201 8.277449 3.815890 8.218214 1.415807 4.627222 2.427558 0.000000 5.614913 9.348415 3.710366 2.902359 6.657793 4.407363 3.645224 2.772051 5.483257 2.492416 4.902049 1.415507 5.673526 5.762389 0.000000 4.621004 2.779184 3.770083 4.516153 2.728764 3.622803 10.593857 9.426367 2.467926 9.457400 2.472690 5.926653 1.411830 2.817257 7.003992 0.000000 6.681721 10.658991 4.826100 4.304965 7.715901 5.440486 2.380864 2.382754 6.596849 1.489600 6.120442 2.422517 6.897893 6.979942 1.405442 8.266706 0.000000 3.688832 6.895031 1.442910 1.239793 4.772013 2.812759 6.104753 5.073544 3.491743 4.968976 2.438701 1.484865 3.301706 3.378255 2.477403 4.596715 3.765041 0.000000 4.900550 8.767108 2.753937 3.709130 6.013223 3.958958 5.017852 5.026013 4.877004 4.289360 4.149024 1.419317 5.009502 5.043554 2.459115 6.387244 2.799768 2.544570 0.000000 2.773355 2.778456 3.729508 4.604989 4.996121 5.092155 10.667916 9.512478 4.310932 9.533656 2.469062 5.973907 2.822405 1.406549 7.071002 2.457487 8.330419 4.647798 6.411591 0.000000 4.079798 1.809221 4.225864 4.990019 4.124084 4.797873 11.223251 10.010666 3.758682 10.069054 2.826861 6.498638 2.419721 2.417991 7.587399 1.402162 8.876652 5.119124 6.961628 1.409636 0.000000 6.923640 11.054156 5.037004 5.148053 7.973673 5.761139 2.770926 3.652388 6.897350 2.498303 6.422349 2.834687 7.227951 7.288402 2.469159 8.627952 1.412475 4.318886 2.448828 8.674921 9.246168 0.000000 6.116236 10.171204 4.164814 4.894170 7.186909 5.104042 4.180752 4.808606 6.122893 3.786399 5.559417 2.451198 6.384428 6.421734 2.839472 7.770855 2.426550 3.828354 1.411290 7.799007 8.367742 1.410539 0.000000 5.804324 9.257845 4.095018 2.607650 6.774974 4.607840 3.987171 2.446754 5.620871 2.707491 5.078285 2.188465 5.770561 5.877384 1.093740 7.009443 2.178044 2.685462 3.455073 7.091588 7.565552 3.457434 3.933168 0.000000 5.712976 2.945269 4.645165 5.256870 2.362812 3.894695 11.222228 10.037724 2.635381 10.094120 3.451118 6.670574 2.164806 3.909255 7.697004 1.092304 8.939495 5.387831 7.123591 3.456567 2.189890 9.306789 8.469420 7.673145 0.000000 4.487221 8.157849 2.373599 4.003925 5.580111 3.792536 6.089359 6.092555 4.495013 5.381873 3.668353 2.173582 4.520539 4.526279 3.442358 5.842076 3.892273 2.764514 1.092592 5.845594 6.379843 3.442296 2.182240 4.350704 6.589612 0.000000 2.905611 2.921304 4.600329 5.398384 6.060825 6.165966 11.360956 10.191757 5.403496 10.234166 3.455733 6.759423 3.915050 2.175197 7.817925 3.448584 9.058699 5.476425 7.180037 1.092654 2.185546 9.401438 8.534021 7.816001 4.365015 6.613919 0.000000 7.918929 12.133380 6.107997 6.214939 8.942586 6.750250 2.420419 3.969140 7.909331 2.689909 7.499001 3.927481 8.292165 8.352095 3.446190 9.695953 2.169285 5.411190 3.451700 9.743559 10.324618 1.093240 2.196052 4.341355 10.357027 4.364330 10.454158 0.000000 6.631341 10.672850 4.797384 5.850613 7.664002 5.734138 4.838379 5.777827 6.679930 4.666866 6.151576 3.442401 6.952671 6.973004 3.933485 8.307976 3.421030 4.715145 2.174394 8.323420 8.893314 2.171408 1.094017 5.027180 8.989221 2.515280 9.034825 2.533050 0.000000 C13H6Cl2N2O6 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 0 351.0548999999998 AuxInfo=1/0/N:23,19,22,15,20,16,12,21,17,14,13,11,18,2,1,10,9,4,7,8,5,6,3/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1/rA:29ClClOO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s5s6;s7s8;s3;;s9s11;s1s11;s12;s13;s10s15;s3s4s12;s12;s14;s2s16s20;s17;s19s22;s15;s16;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4760956 0.0962606 0.0889084 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= 12561 NPrTT= 64760 LenC2= 9971 LenP2D= 31353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.38D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 237 237 237 237 237 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1977.70052672510 -1977.37440791779 0.326118807304 -1978.03202608768 -0.657618169890 -1977.42272511057 0.609300977108 -1978.25192240911 -0.829197298533 -1978.27503263511 -0.023110226004 -1978.31968140292 -0.044648767805 -1978.32717867050 -0.007497267583 -1978.32993210475 -0.002753434246 -1978.33095679527 -0.001024690520 -1978.33098061125 -0.000023815983 -1978.33098662232 -0.000006011074 -1978.33107849563 -0.000091873308 -1978.33107524683 0.000003248796 -1978.33107895507 -0.000003708236 -1978.33107886639 0.000000088678 -1978.33107908860 -0.000000222204 -1978.33107909590 -0.000000007308 -1978.33107909783 -0.000000001922 -1978.33107909837 -0.000000000547 -1978.33107909845 -0.000000000072 -1978.33107909843 0.000000000019 -1978.33107910 22 1.971216095217e+03 -8.788559898675e+03 2.775177450478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072838. IVT= 221812 IEndB= 221812 NGot= 939524096 MDV= 381138119 LenX= 381138119 LenY= 381071114 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= 33411 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566860088. 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= 33411 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= 1.68D-14 1.11D-09 XBig12= 8.16D+02 1.06D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.68D-14 1.11D-09 XBig12= 1.11D+03 9.72D+00. 87 vectors produced by pass 2 Test12= 1.68D-14 1.11D-09 XBig12= 2.34D+00 3.04D-01. 87 vectors produced by pass 3 Test12= 1.68D-14 1.11D-09 XBig12= 5.82D-03 9.16D-03. 86 vectors produced by pass 4 Test12= 1.68D-14 1.11D-09 XBig12= 1.94D-06 1.34D-04. 36 vectors produced by pass 5 Test12= 1.68D-14 1.11D-09 XBig12= 2.79D-10 1.47D-06. 3 vectors produced by pass 6 Test12= 1.68D-14 1.11D-09 XBig12= 6.65D-14 3.49D-08. 1 vectors produced by pass 7 Test12= 1.68D-14 1.11D-09 XBig12= 2.50D-16 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 474 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.974 -3.489 161.718 14.453 -1.628 146.047 624.653 -31.701 329.501 60.246 -5.855 356.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.600S 2017-12-16T04:58:43.000+01:00 -100.74758 -100.74270 -18.85476 -18.82911 -18.82759 -18.81523 -18.81504 -18.80336 -14.24203 -14.22582 -10.07413 -10.04051 -10.02318 -10.01994 -10.01992 -9.99715 -9.97956 -9.97538 -9.97265 -9.96267 -9.96242 -9.96023 -9.95602 -9.22633 -9.22161 -7.05269 -7.04777 -7.03822 -7.03751 -7.03349 -7.03298 -1.14010 -1.12508 -1.05783 -0.98824 -0.98319 -0.97012 -0.87538 -0.84258 -0.83425 -0.81591 -0.76988 -0.75844 -0.74258 -0.72205 -0.68991 -0.66538 -0.64483 -0.59945 -0.58848 -0.57803 -0.56207 -0.52243 -0.51407 -0.51231 -0.49652 -0.48482 -0.48354 -0.47767 -0.47488 -0.46891 -0.46444 -0.44905 -0.44500 -0.43511 -0.42993 -0.42554 -0.41616 -0.40756 -0.39683 -0.38311 -0.37383 -0.36903 -0.35874 -0.34945 -0.32409 -0.31733 -0.30826 -0.30478 -0.29318 -0.28500 -0.28351 -0.28153 -0.28050 -0.27775 -0.27620 -0.27061 -0.26336 -0.25917 -0.25262 -0.16600 -0.15348 -0.12663 -0.09842 -0.08689 -0.07676 -0.07266 -0.03471 -0.03007 0.02034 0.03324 0.04171 0.05966 0.06914 0.09002 0.10089 0.10435 0.11783 0.11922 0.12210 0.12490 0.13385 0.14138 0.15054 0.16484 0.16680 0.18435 0.19432 0.19782 0.20670 0.21516 0.22347 0.23183 0.23616 0.24078 0.24250 0.27044 0.27302 0.27766 0.28587 0.29267 0.29553 0.30063 0.30542 0.30737 0.31105 0.31555 0.32933 0.33264 0.33314 0.34274 0.34529 0.34731 0.35447 0.36015 0.36367 0.36873 0.37219 0.38372 0.39109 0.42841 0.43751 0.44497 0.44544 0.45091 0.45991 0.46426 0.47795 0.47978 0.49169 0.50712 0.51122 0.52673 0.52987 0.53521 0.54781 0.56274 0.56336 0.56959 0.57691 0.58428 0.60509 0.61571 0.62111 0.62773 0.64171 0.64450 0.65579 0.66024 0.66566 0.67315 0.68036 0.69531 0.70961 0.71376 0.72684 0.74107 0.76695 0.77179 0.77929 0.79897 0.80367 0.82100 0.83179 0.85413 0.86680 0.88173 0.90618 0.91249 0.92887 0.95027 0.95408 0.95861 0.97043 0.98587 1.00123 1.03113 1.04669 1.06252 1.08983 1.11717 1.14478 1.15974 1.21484 1.22658 1.27067 1.28806 1.33238 1.35948 1.36138 1.43607 1.53313 1.54573 1.69826 1.70114 1.73235 1.79050 5.83506 5.84552 5.86318 5.87102 5.87367 5.88675 8.73875 8.83140 22.18732 22.25462 22.45422 22.46617 22.51015 22.52262 22.56293 22.59348 22.61134 22.61657 22.65903 22.71668 22.72943 31.31059 31.32700 41.42663 41.43421 41.50636 41.51982 41.53923 41.54704 217.63337 217.74470 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 Cl O O O O O O N N C C C C C C C C C C C C C H H H H H H 0.022711 -0.001451 -0.303484 -0.174685 -0.184651 -0.175810 -0.197903 -0.189802 0.024165 0.024519 0.415319 0.299128 0.323559 -0.236567 -0.452409 -0.331431 0.383070 0.171538 -0.329471 -0.220956 -0.095255 -0.346426 -0.179420 0.321666 0.315335 0.282822 0.293150 0.294432 0.248308 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 16 17 18 19 20 21 22 23 Cl Cl O O O O O O N N C C C C C C C C C C C C C 0.022711 -0.001451 -0.303484 -0.174685 -0.184651 -0.175810 -0.197903 -0.189802 0.024165 0.024519 0.415319 0.299128 0.323559 -0.236567 -0.130744 -0.016096 0.383070 0.171538 -0.046649 0.072194 -0.095255 -0.051994 0.068889 0.00000 -1.45480338e+00 -1.18049727e+00 1.70102488e+00 3.23973765e+02 -3.48910418e+00 1.61717781e+02 1.44528605e+01 -1.62781932e+00 1.46046746e+02 -5.0702 -4.4076 -0.0022 -0.0016 -0.0015 3.1962 8.0643 20.6981 28.2355 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 7.6798 20.6882 28.2246 31.3808 53.7500 64.8572 92.7435 121.2212 135.5604 154.4519 168.8091 173.7620 180.7969 190.3175 196.6411 281.9617 309.1381 336.6492 339.5173 362.6867 381.5772 412.3099 417.0745 423.1286 460.1571 467.8067 474.8982 520.0238 545.3665 601.8922 636.6370 644.7539 654.3607 667.7193 692.2878 693.8360 711.2838 727.3299 737.1613 778.5813 795.8433 829.7748 831.3987 864.5026 877.7435 911.3593 966.6155 972.0373 987.5056 1007.7691 1014.5771 1067.2649 1081.9072 1088.7410 1119.8793 1177.6448 1185.2389 1186.8028 1206.3898 1218.6838 1239.0604 1286.3093 1354.9170 1372.3071 1378.4778 1387.2992 1402.1151 1434.2958 1441.6628 1471.9698 1562.3019 1585.6770 1587.2390 1615.5424 1680.1216 3160.6176 3179.8713 3184.3305 3186.3440 3193.1893 3193.3097 9.5110 12.3382 17.0288 12.0577 13.1433 13.7995 11.8526 11.9493 12.6318 6.4183 20.3299 10.6855 4.9103 5.1483 15.7957 8.2277 13.2095 14.5519 13.2047 13.2778 9.2741 7.9862 4.8298 4.8020 5.8553 9.2433 5.9118 6.6535 4.8070 7.0537 6.2513 6.4773 6.9553 9.9674 6.9003 2.6058 9.0238 7.6284 10.4377 10.9612 9.6644 6.1190 1.6646 7.8059 1.4459 1.4046 1.4198 1.4485 6.5362 6.1755 1.3725 2.7091 1.6762 1.7521 3.4308 1.2056 2.2647 2.5816 6.5827 6.4142 4.0621 1.3630 4.5352 11.8231 10.7693 5.0290 8.1179 3.1472 3.9946 2.7814 9.5055 8.2434 7.1157 7.0608 12.7787 1.0889 1.0928 1.0931 1.0938 1.0930 1.0982 0.0003 0.0031 0.0080 0.0070 0.0224 0.0342 0.0601 0.1035 0.1368 0.0902 0.3413 0.1901 0.0946 0.1099 0.3599 0.3854 0.7438 0.9717 0.8968 1.0291 0.7956 0.7999 0.4950 0.5065 0.7305 1.1918 0.7855 1.0601 0.8424 1.5056 1.4928 1.5865 1.7547 2.6183 1.9485 0.7391 2.6898 2.3776 3.3418 3.9149 3.6065 2.4823 0.6779 3.4372 0.6563 0.6874 0.7816 0.8064 3.7554 3.6953 0.8324 1.8181 1.1560 1.2236 2.5350 0.9851 1.8745 2.1424 5.6446 5.6127 3.6744 1.3287 4.9054 13.1185 12.0569 5.7026 9.4029 3.8146 4.8916 3.5507 13.6696 12.2120 10.5621 10.8578 21.2529 6.4092 6.5104 6.5303 6.5428 6.5660 6.5982 1.6295 0.6928 0.3700 0.3299 0.9134 0.6011 0.4111 0.4703 0.6351 1.7070 0.9347 3.6623 0.4395 1.0336 1.0764 5.4237 1.9929 0.5736 0.4732 5.7257 1.3802 1.7986 1.8233 1.4747 1.1514 6.9283 3.3538 1.6368 9.9825 1.8221 0.1808 5.7631 6.1378 15.8761 18.1410 72.0179 20.1666 11.0692 100.4783 21.3180 52.7806 47.8100 23.2504 3.7678 27.4174 12.1192 0.4590 15.2902 77.4055 460.2012 0.4983 119.7237 60.5896 25.3619 89.9884 81.4111 127.6959 118.4277 518.0326 48.2468 32.5324 18.4969 4.1176 79.1605 104.3891 8.4731 4.2138 52.0512 273.3758 25.1724 7.9362 8.7530 27.4178 26.0124 171.4133 7.1861 8.6516 1.4054 3.2641 12.8113 3.5572 17 17 8 8 8 8 8 8 7 7 6 6 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