Gaussian 09 GINC-KIMIK2074 CBGUSER 000294964 EM64L-G09RevD.01 16-Apr-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 247.16040319999985 0 1 AuxInfo=1/0/N:19,18,17,12,13,16,15,9,11,14,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32FOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s1s8;s8;s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1651.inp" -scrdir="/scratch/" chk=000294964.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294964 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 14 7 19 10 6 10 20 8 10 22 7 9 11 14 15 12 21 13 23 13 24 25 16 17 26 18 27 18 28 29 30 31 32 1.3382 1.3855 1.4473 1.2182 1.4296 1.4125 1.0251 1.4261 1.4234 1.0207 1.4315 1.3962 1.3905 1.4184 1.4062 1.403 1.0974 1.4041 1.0856 1.3914 1.0893 1.0889 1.393 1.3966 1.0981 1.3984 1.0901 1.3975 1.0908 1.0884 1.0941 1.0941 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 7 6 6 10 8 8 10 4 4 7 2 2 6 5 5 14 6 6 12 3 3 4 7 7 13 9 9 13 11 11 12 1 1 8 8 8 17 14 14 18 15 15 18 16 16 17 2 2 2 30 30 31 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 10 20 20 10 22 22 7 9 9 6 11 11 14 15 15 12 21 21 4 5 5 13 23 23 13 24 24 12 25 25 8 16 16 17 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 117.6005 124.1341 115.0617 120.8042 124.3443 116.3657 119.2899 117.2013 124.3018 118.4969 112.9956 125.7244 121.28 119.4758 123.1841 117.34 120.0623 120.1883 119.7494 123.9272 123.5159 112.5569 118.9847 121.3539 119.6614 120.7617 118.991 120.2473 120.4145 119.2848 120.3008 119.8323 117.5825 122.5853 120.3678 119.9914 119.6409 118.7367 120.6178 120.6455 121.1002 119.0792 119.8206 119.8701 119.8495 120.2804 110.2535 110.2491 101.7672 111.987 111.0679 111.0691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 19 19 7 7 7 10 10 20 20 6 6 20 20 10 10 22 22 8 8 22 22 4 4 9 9 4 4 7 7 2 2 6 6 5 5 15 15 5 5 14 14 6 6 21 21 7 7 23 23 9 9 24 24 1 1 8 8 8 8 26 26 14 14 27 27 15 15 28 28 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 19 19 19 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 11 30 31 32 7 9 7 9 3 5 3 5 14 15 14 15 3 4 3 4 2 11 2 11 12 21 12 21 13 23 13 23 1 16 1 16 17 26 17 26 13 24 13 24 12 25 12 25 11 25 11 25 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 -179.9881 0.0155 62.0536 -62.1046 179.9748 179.8741 -0.1397 -0.0465 179.9397 0.0623 -179.9416 179.9785 -0.0254 179.8488 -0.1619 -0.0983 179.891 0.0758 -179.9204 -179.9786 0.0253 -0.0119 179.9846 -179.9989 -0.0024 -179.9858 0.0175 0.0001 -179.9965 179.9989 -0.002 0.0029 -179.9981 -0.0096 179.9887 -179.9995 -0.0012 -179.9912 0.0123 -0.0017 -179.9982 0.0015 -179.9988 179.9982 -0.0021 -0.0012 179.9993 179.9997 0.0003 -0.0009 179.9985 179.9993 -0.0012 -179.9986 -0.0009 0.0032 -179.9991 0.0026 -179.9981 179.9992 -0.0016 -0.0022 179.9972 -179.9999 -0.0005 -0.0006 180.0 -179.9999 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8300 LenP2D= 26813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.49D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01064 0.01298 0.01346 0.01365 0.01382 0.01419 0.01526 0.01742 0.01756 0.01865 0.01876 0.01941 0.01971 0.02022 0.02069 0.02085 0.02095 0.02105 0.02109 0.02115 0.02124 0.02128 0.02130 0.02146 0.02149 0.02162 0.05376 0.09997 0.10594 0.13684 0.15530 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16017 0.16058 0.16498 0.18832 0.21954 0.22008 0.22350 0.22529 0.22609 0.23317 0.24183 0.24561 0.24972 0.25000 0.25005 0.26389 0.29690 0.33336 0.33923 0.33942 0.34319 0.34342 0.34611 0.34726 0.34898 0.34943 0.34992 0.35277 0.35483 0.36177 0.38896 0.40481 0.40885 0.41606 0.41727 0.42152 0.43347 0.43501 0.43683 0.44215 0.44739 0.45255 0.45665 0.45969 0.46206 0.46427 0.47424 0.49477 0.50108 0.51738 0.86183 RFO step: Lambda=-2.80270561D-07. 1 2 0.00052396 0.00000015 0.00000020 0.00000018 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 R31 R32 R33 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 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.69425 2.67272 2.76487 2.39340 2.67682 2.64171 1.93759 2.66823 2.66241 1.93360 2.70315 2.67267 2.65840 2.68151 2.68483 2.67300 2.06201 2.67717 2.06742 2.66503 2.06924 2.06925 2.63782 2.66971 2.06163 2.67555 2.06687 2.67192 2.06945 2.06773 2.09129 2.09135 2.07855 2.05535 2.22237 1.96876 2.09205 2.21530 1.99445 2.07343 2.01462 2.19082 2.07774 1.98528 2.18434 2.11357 2.04337 2.19705 2.04276 2.08937 2.07211 2.12170 2.17343 2.15886 1.95090 2.08214 2.10802 2.09303 2.10936 2.07872 2.09510 2.09419 2.08638 2.10262 2.03291 2.08431 2.16597 2.09075 2.06963 2.12281 2.06046 2.09037 2.13235 2.12123 2.07257 2.08939 2.08521 2.09075 2.10723 1.93745 1.93722 1.84037 1.91548 1.91612 1.91594 3.13543 -0.00518 1.06933 -1.06605 -3.13979 -3.13752 0.00324 0.00112 -3.14130 -0.00019 3.14115 -3.13865 0.00270 -3.14077 0.00176 0.00159 -3.13907 0.00386 -3.13749 -3.13852 0.00331 0.00032 3.14099 -3.14049 0.00017 -3.14097 0.00001 -0.00024 3.14075 3.14057 -0.00070 0.00002 -3.14125 -0.00012 -3.14073 3.14061 0.00000 3.14077 -0.00055 0.00012 -3.14121 0.00013 -3.14135 -3.14084 0.00087 -0.00013 3.14155 3.14114 -0.00036 0.00006 3.14156 3.14153 -0.00015 -3.14081 0.00069 -0.00023 3.14127 -0.00001 3.14156 3.14130 -0.00031 0.00033 -3.14141 -3.14117 0.00028 -0.00022 3.14152 3.14139 -0.00005 0.00013 -0.00009 -0.00003 -0.00023 -0.00007 -0.00001 0.00001 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0.00005 -0.00005 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00002 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 0.00022 -0.00022 -0.00009 -0.00032 -0.00011 0.00002 0.00000 0.00000 0.00028 -0.00001 -0.00004 -0.00005 0.00013 -0.00005 0.00009 0.00013 0.00002 0.00011 0.00006 0.00013 0.00003 0.00005 0.00014 0.00008 -0.00007 0.00009 0.00000 0.00014 0.00002 0.00005 0.00006 0.00006 0.00003 0.00000 -0.00052 0.00024 0.00028 0.00003 -0.00012 0.00009 0.00008 -0.00023 0.00014 0.00007 0.00001 -0.00008 -0.00019 0.00027 -0.00008 -0.00003 0.00001 0.00002 -0.00009 0.00031 -0.00022 0.00001 0.00000 -0.00001 -0.00005 0.00011 -0.00006 0.00001 0.00006 -0.00006 0.00003 -0.00014 0.00012 0.00003 0.00014 -0.00017 -0.00002 0.00004 -0.00002 0.00004 -0.00005 0.00000 -0.00009 0.00008 0.00000 0.00002 0.00004 0.00003 0.00006 -0.00008 -0.00006 -0.00045 -0.00051 0.00044 0.00033 0.00037 0.00026 0.00023 0.00000 -0.00002 -0.00002 -0.00005 0.00026 0.00023 0.00010 0.00016 -0.00010 -0.00004 -0.00006 -0.00003 0.00015 0.00018 -0.00007 -0.00001 -0.00005 0.00002 0.00003 -0.00006 0.00000 -0.00009 0.00005 0.00004 -0.00002 -0.00003 0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00002 0.00008 0.00007 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00014 -0.00023 -0.00009 -0.00032 -0.00013 0.00003 0.00001 0.00000 0.00029 -0.00001 -0.00006 -0.00006 0.00014 -0.00002 0.00006 0.00015 0.00002 0.00012 0.00007 0.00014 0.00003 0.00006 0.00015 0.00009 -0.00007 0.00007 0.00002 0.00017 0.00002 0.00005 0.00008 0.00007 0.00003 -0.00005 -0.00054 0.00027 0.00027 0.00004 -0.00008 0.00005 0.00007 -0.00021 0.00014 0.00003 0.00005 -0.00007 -0.00020 0.00023 -0.00004 -0.00002 0.00003 -0.00001 -0.00011 0.00033 -0.00021 0.00002 -0.00001 -0.00001 -0.00005 0.00009 -0.00004 -0.00001 0.00005 -0.00004 0.00004 -0.00009 0.00005 0.00003 0.00014 -0.00016 0.00002 0.00000 -0.00003 0.00003 -0.00005 0.00002 -0.00009 0.00007 0.00002 0.00001 0.00003 -0.00001 0.00006 -0.00006 -0.00004 -0.00042 -0.00048 0.00041 0.00030 0.00034 0.00023 0.00019 0.00001 -0.00004 -0.00004 0.00000 0.00020 0.00024 0.00009 0.00015 -0.00011 -0.00004 -0.00003 -0.00007 0.00017 0.00013 -0.00007 -0.00002 -0.00003 0.00002 0.00004 -0.00005 0.00000 -0.00009 0.00003 0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00004 -0.00004 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00008 0.00007 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 2.69439 2.67249 2.76478 2.39309 2.67668 2.64174 1.93760 2.66823 2.66270 1.93359 2.70309 2.67261 2.65854 2.68149 2.68489 2.67315 2.06203 2.67729 2.06749 2.66517 2.06928 2.06931 2.63798 2.66981 2.06157 2.67562 2.06689 2.67209 2.06947 2.06778 2.09137 2.09142 2.07858 2.05530 2.22183 1.96903 2.09232 2.21534 1.99437 2.07347 2.01469 2.19061 2.07788 1.98531 2.18438 2.11349 2.04318 2.19729 2.04272 2.08935 2.07214 2.12170 2.17332 2.15918 1.95068 2.08215 2.10801 2.09302 2.10932 2.07881 2.09506 2.09417 2.08643 2.10258 2.03294 2.08422 2.16602 2.09077 2.06976 2.12265 2.06049 2.09038 2.13232 2.12126 2.07252 2.08941 2.08512 2.09083 2.10724 1.93746 1.93725 1.84037 1.91555 1.91606 1.91590 3.13501 -0.00566 1.06974 -1.06575 -3.13945 -3.13729 0.00343 0.00113 -3.14134 -0.00023 3.14115 -3.13845 0.00294 -3.14068 0.00191 0.00148 -3.13911 0.00383 -3.13755 -3.13835 0.00345 0.00025 3.14096 -3.14053 0.00019 -3.14093 -0.00004 -0.00024 3.14065 3.14060 -0.00067 0.00000 -3.14128 -0.00009 -3.14072 3.14059 -0.00003 3.14073 -0.00058 0.00014 -3.14117 0.00012 -3.14137 -3.14076 0.00094 -0.00012 3.14157 3.14116 -0.00034 0.00006 3.14156 3.14155 -0.00014 -3.14080 0.00068 -0.00020 3.14128 -0.00001 3.14159 3.14129 -0.00030 0.00033 -3.14144 -3.14115 0.00026 -0.00023 3.14154 3.14136 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000034 0.001890 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.353024e-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 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 19 19 19 14 7 19 10 6 10 20 8 10 22 7 9 11 14 15 12 21 13 23 13 24 25 16 17 26 18 27 18 28 29 30 31 32 1.4257 1.4143 1.4631 1.2665 1.4165 1.3979 1.0253 1.412 1.4089 1.0232 1.4304 1.4143 1.4068 1.419 1.4208 1.4145 1.0912 1.4167 1.094 1.4103 1.095 1.095 1.3959 1.4128 1.091 1.4158 1.0937 1.4139 1.0951 1.0942 1.1067 1.1067 1.0999 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A51 A52 7 6 6 10 8 8 10 4 4 7 2 2 6 5 5 14 6 6 12 3 3 4 7 7 13 9 9 13 11 11 12 1 1 8 8 8 17 14 14 18 15 15 18 16 16 17 2 2 2 30 30 31 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 10 20 20 10 22 22 7 9 9 6 11 11 14 15 15 12 21 21 4 5 5 13 23 23 13 24 24 12 25 25 8 16 16 17 26 26 18 27 27 18 28 28 17 29 29 30 31 32 31 32 32 117.7628 127.3322 112.8017 119.8658 126.9274 114.2738 118.7987 115.4294 125.5246 119.046 113.7482 125.1532 121.0985 117.0766 125.8819 117.0415 119.7121 118.7233 121.5646 124.5286 123.6933 111.7781 119.2976 120.7806 119.9217 120.8577 119.102 120.0404 119.9881 119.5408 120.4712 116.4769 119.422 124.101 119.7909 118.5809 121.6281 118.0558 119.7694 122.1748 121.5373 118.7495 119.7131 119.4735 119.7914 120.7351 111.0077 110.9944 105.4456 109.7492 109.7855 109.7755 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 19 19 7 7 7 10 10 20 20 6 6 20 20 10 10 22 22 8 8 22 22 4 4 9 9 4 4 7 7 2 2 6 6 5 5 15 15 5 5 14 14 6 6 21 21 7 7 23 23 9 9 24 24 1 1 8 8 8 8 26 26 14 14 27 27 15 15 28 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 19 19 19 6 6 6 6 10 10 10 10 8 8 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 11 30 31 32 7 9 7 9 3 5 3 5 14 15 14 15 3 4 3 4 2 11 2 11 12 21 12 21 13 23 13 23 1 16 1 16 17 26 17 26 13 24 13 24 12 25 12 25 11 25 11 25 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 179.6471 -0.297 61.2683 -61.0801 -179.8965 -179.7668 0.1855 0.0642 -179.9835 -0.011 179.9749 -179.8313 0.1545 -179.9529 0.1009 0.0909 -179.8553 0.2213 -179.7647 -179.8242 0.1898 0.0185 179.9652 -179.9371 0.0096 -179.9645 0.0008 -0.0137 179.9515 179.9414 -0.0402 0.0011 -179.9805 -0.0071 -179.9507 179.9439 0.0003 179.9529 -0.0316 0.0067 -179.9778 0.0074 -179.9858 -179.9568 0.05 -0.0076 179.9976 179.9741 -0.0206 0.0034 179.9981 179.9966 -0.0087 -179.9553 0.0396 -0.0132 179.9816 -0.0006 179.9981 179.9834 -0.0179 0.019 -179.9895 -179.9757 0.0158 -0.0127 179.9959 179.9886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 247.16040319999985 AuxInfo=1/0/N:19,18,17,12,13,16,15,9,11,14,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32FOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s1s8;s8;s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.576446 0.000000 5.017336 4.884019 0.000000 4.884738 2.626239 2.323750 0.000000 2.786928 4.671981 2.329149 2.358791 0.000000 6.313659 2.349138 2.899747 1.429608 3.723037 0.000000 7.114028 1.385549 4.315596 2.442081 4.784647 1.431456 0.000000 2.385536 6.098017 2.905113 3.719106 1.426076 5.005802 6.160896 0.000000 7.165666 3.636819 2.799160 2.498618 4.411810 1.396249 2.430175 5.475846 0.000000 4.208880 4.031859 1.218154 1.412510 1.423433 2.511014 3.773525 2.519976 3.009113 0.000000 8.494170 2.470427 5.289734 3.732260 6.091009 2.459561 1.390484 7.429820 2.819854 4.963404 0.000000 8.542511 4.162150 4.145854 3.764916 5.805081 2.424979 2.782374 6.876945 1.402995 4.409846 2.426059 0.000000 9.126059 3.718979 5.210333 4.241454 6.513986 2.814132 2.407733 7.731020 2.429278 5.211357 1.404119 1.391424 0.000000 1.338151 6.914354 4.314053 4.803633 2.456835 6.179863 7.200493 1.418371 6.795928 3.791565 8.531515 8.198504 8.965622 0.000000 3.641432 6.960984 2.778424 4.391102 2.491232 5.454191 6.768678 1.406192 5.574174 2.998783 7.911796 6.922546 7.969063 2.412713 0.000000 2.336126 8.297435 5.286988 6.109487 3.751289 7.446415 8.532742 2.465881 7.936710 4.982348 9.841022 9.335687 10.193296 1.393048 2.815433 0.000000 4.102103 8.331207 4.112187 5.780664 3.757780 6.847202 8.165180 2.431779 6.909037 4.394206 9.303010 8.228840 9.321810 2.764203 1.396599 2.419771 0.000000 3.609438 8.926137 5.197735 6.517229 4.254611 7.729837 8.955508 2.829423 7.979582 5.219788 10.182711 9.343008 10.347695 2.401942 2.433090 1.398411 1.397532 0.000000 7.668892 1.447268 6.328164 4.070605 6.024414 3.687973 2.423308 7.445968 4.849363 5.471245 2.872077 5.077407 4.274260 8.155048 8.372958 9.547491 9.730834 10.261857 0.000000 4.581684 2.155504 3.229131 1.025078 2.521139 2.082327 2.541636 3.946728 3.370576 2.128136 3.930234 4.507187 4.728376 4.784632 4.880770 6.158443 6.225356 6.772758 3.510040 0.000000 6.912692 4.514646 2.087136 2.763508 4.128035 2.166720 3.433838 4.962673 1.097378 2.717276 3.917134 2.168080 3.418615 6.351176 4.819823 7.371622 6.089115 7.252321 5.817577 3.766104 0.000000 2.398327 4.325177 3.220011 2.499206 1.020722 3.928240 4.732175 2.090084 4.875023 2.118883 6.104928 6.218365 6.735424 2.597117 3.375108 3.987984 4.521631 4.772346 5.560603 2.227741 4.793215 0.000000 9.198913 2.771406 6.327196 4.605365 6.947016 3.450602 2.163967 8.324457 3.905342 5.912683 1.085576 3.404941 2.158397 9.351990 8.893319 10.692417 10.288954 11.113603 2.587420 4.622389 5.002550 6.845685 0.000000 9.268470 5.250717 4.562591 4.646549 6.489672 3.404352 3.871631 7.424591 2.153198 5.067373 3.414393 1.089261 2.156267 8.797922 7.274632 9.845525 8.502196 9.707058 6.147973 5.471843 2.475457 7.016235 4.304682 0.000000 10.214610 4.616801 6.215424 5.330154 7.598155 3.902998 3.392141 8.799840 3.416304 6.282434 2.157063 2.156510 1.088871 10.047353 8.988612 11.264410 10.324668 11.384672 4.934896 5.795554 4.315759 7.823117 2.473972 2.489499 0.000000 4.549686 6.714380 2.049440 4.088268 2.746359 4.920715 6.311659 2.174155 4.803634 2.688808 7.335611 6.090642 7.230860 3.417961 1.098104 3.913387 2.161771 3.422129 8.157206 4.777282 3.937431 3.751099 8.364606 6.340430 8.207996 0.000000 2.579799 8.993971 6.325757 6.964452 4.618886 8.341714 9.349846 3.450569 8.918997 5.930187 10.689185 10.321585 11.122557 2.162370 3.905541 1.090130 3.412401 2.167496 10.169998 6.896845 8.402520 4.674818 11.493709 10.870911 12.202175 5.003515 0.000000 5.192863 9.060960 4.518978 6.455575 4.637041 7.381354 8.756940 3.413355 7.246599 5.043724 9.804702 8.489361 9.675762 3.854972 2.149661 3.407621 1.090771 2.158469 10.486866 7.013802 6.321502 5.481128 10.829462 8.626996 10.629009 2.469815 4.314106 0.000000 4.489759 10.014368 6.195557 7.598814 5.342959 8.793616 10.034582 3.917759 8.991085 6.287112 11.250079 10.337764 11.378593 3.391258 3.417320 2.157579 2.161373 1.088365 11.347466 7.860730 8.219106 5.842735 12.190166 10.650808 12.404366 4.315252 2.495790 2.488754 0.000000 8.312912 2.094752 6.757869 4.587492 6.605536 4.048505 2.733269 8.019684 5.075223 5.977027 2.859976 5.132045 4.205290 8.766671 8.894613 10.151056 10.258495 10.830018 1.094113 4.123511 6.080225 6.189315 2.391866 6.160500 4.739599 8.627773 10.790198 10.981648 11.913863 0.000000 8.312034 2.094698 6.759101 4.587481 6.606248 4.048778 2.733565 8.020436 5.075612 5.977816 2.860427 5.132540 4.205810 8.766666 8.896137 10.151181 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0.85947 0.93579 0.89496 1.15526 0.98711 1.31853 0.36608 0.17719 0.48614 1.13240 0.85929 0.96641 0.84088 1.31124 1.05264 1.06710 0.43757 0.20138 0.39624 1.15909 0.83120 0.81594 0.75330 0.94946 0.99248 1.18589 0.14700 0.17913 0.49266 1.15908 0.83121 0.81448 0.75552 0.94867 0.98216 1.19595 0.15694 0.17164 0.49936 1.17432 0.81402 0.76129 0.31349 0.81277 0.94211 0.83935 -0.06944 -0.08004 0.20779 1.17436 0.81388 0.77054 0.30089 0.95859 0.75812 0.84886 0.01150 -0.02531 0.21058 1.17432 0.81410 0.76159 0.30278 0.81471 0.94481 0.83774 -0.06353 -0.06936 0.21568 1.17432 0.81406 0.75143 0.54013 0.95850 0.91509 0.76764 0.05324 0.08540 0.23526 1.17442 0.81433 0.79038 0.12063 0.85294 0.86612 0.79692 0.10987 0.03913 0.14193 1.17427 0.81413 0.74703 0.50513 0.91425 0.93484 0.81208 0.08592 0.06447 0.28451 1.17436 0.81411 0.75153 0.52911 0.91595 0.94166 0.77261 -0.03368 0.14042 0.24853 1.17436 0.81413 0.75213 0.52328 0.94370 0.90987 0.77316 0.11980 -0.00607 0.24437 1.17435 0.81392 0.77580 0.27807 0.97022 0.69330 0.88427 0.02134 0.04818 0.19995 1.17432 0.81407 0.75239 0.53788 0.95941 0.91274 0.76701 0.03409 0.09472 0.23104 1.17432 0.81414 0.75095 0.52380 0.91396 0.94194 0.79149 0.08503 0.09573 0.25492 1.17437 0.81410 0.75279 0.53253 0.91873 0.94302 0.76452 -0.02743 0.13427 0.24383 1.17437 0.81416 0.75433 0.50571 0.94501 0.90972 0.77217 0.13180 -0.03758 0.24458 1.17433 0.81427 0.75151 0.68156 0.84688 0.82602 0.97591 0.13385 0.14270 0.18424 0.48620 0.18658 0.50314 0.18824 0.49398 0.19663 0.51908 0.23714 0.51858 0.25190 0.51911 0.25405 0.50095 0.18453 0.51213 0.23522 0.51778 0.25140 0.51852 0.24802 0.51618 0.25450 0.51618 0.25451 0.51452 0.24593 -2.0295 -3.3152 0.3314 3.9012 -87.1180 -99.2238 -115.7169 11.6294 -2.0511 -2.0700 13.5682 1.4624 -15.0306 11.6294 -2.0511 -2.0700 -34.5326 -11.6464 -33.1786 -41.8726 -20.8384 -6.6473 -7.3037 -8.6258 -9.3720 4.4105 -7145.3132 -1366.7076 -152.8915 39.3500 72.2861 -51.7106 42.0821 149.7766 62.5734 -1423.4836 -1534.6320 -288.7550 -16.0050 25.9461 -51.2984 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 0 0 0 247.16040319999985 AuxInfo=1/0/N:19,18,17,12,13,16,15,9,11,14,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32FOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s1s8;s8;s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.052698 0.000000 5.006600 4.930438 0.000000 4.654312 2.608316 2.359123 0.000000 2.697409 4.533057 2.359845 2.323924 0.000000 6.065944 2.382445 2.976004 1.416510 3.695141 0.000000 6.718305 1.414343 4.379672 2.406823 4.695205 1.430444 0.000000 2.418724 5.939944 2.960759 3.687149 1.411965 5.002123 6.083547 0.000000 7.053636 3.691121 2.932681 2.516932 4.462905 1.414316 2.451721 5.580841 0.000000 4.091489 3.985503 1.266535 1.397932 1.408889 2.522385 3.749937 2.523681 3.086313 0.000000 8.124609 2.504094 5.396123 3.717045 6.037062 2.470607 1.406763 7.401700 2.843898 4.976756 0.000000 8.404675 4.219592 4.302402 3.782262 5.856984 2.446257 2.809980 6.995054 1.414490 4.494474 2.448085 0.000000 8.877590 3.770212 5.360451 4.251109 6.525223 2.838880 2.436496 7.793557 2.456821 5.274401 1.416698 1.410274 0.000000 1.425735 6.621153 4.361113 4.710839 2.414782 6.103234 7.017090 1.418995 6.847055 3.761111 8.392536 8.252286 8.937779 0.000000 3.708492 6.940992 2.915890 4.457608 2.522645 5.584036 6.840254 1.420752 5.828380 3.091255 8.052686 7.214404 8.211992 2.421819 0.000000 2.436486 8.017013 5.392071 6.051254 3.730003 7.421771 8.389302 2.486571 8.066081 4.995759 9.753968 9.479865 10.241954 1.395876 2.849629 0.000000 4.193516 8.287273 4.284049 5.850211 3.784319 6.996524 8.242756 2.451301 7.212870 4.497670 9.464646 8.585274 9.613416 2.768042 1.412752 2.444116 0.000000 3.719706 8.770221 5.354847 6.535496 4.265886 7.810701 8.937865 2.858325 8.223785 5.292460 10.240575 9.626656 10.547270 2.410838 2.466707 1.415841 1.413917 0.000000 7.081146 1.463109 6.391997 4.069480 5.887322 3.730955 2.463513 7.275554 4.911827 5.438311 2.909439 5.139352 4.324819 7.823143 8.345847 9.211342 9.666907 10.063889 0.000000 4.266005 2.065987 3.260816 1.025330 2.467104 2.045369 2.452721 3.875122 3.367647 2.105479 3.858663 4.489895 4.688786 4.630772 4.899861 6.021032 6.228786 6.713400 3.446059 0.000000 6.896182 4.543905 2.225072 2.768719 4.208963 2.162001 3.436066 5.117772 1.091167 2.804914 3.934953 2.192553 3.452525 6.473729 5.124736 7.586566 6.459683 7.576392 5.859396 3.762050 0.000000 2.201171 4.120821 3.253797 2.453533 1.023217 3.864895 4.587261 2.056327 4.886620 2.102588 5.985289 6.216127 6.682018 2.500476 3.383279 3.896306 4.506226 4.723568 5.350746 2.153297 4.838627 0.000000 8.755349 2.789378 6.429877 4.586253 6.867654 3.464948 2.179702 8.261189 3.937915 5.913951 1.094029 3.438316 2.179490 9.158651 9.004651 10.540698 10.411354 11.116759 2.603904 4.539038 5.028982 6.692282 0.000000 9.209551 5.314014 4.743402 4.678017 6.582466 3.433218 3.904975 7.603613 2.169431 5.181230 3.441050 1.094997 2.175781 8.926603 7.637451 10.084023 8.954227 10.093388 6.214755 5.471103 2.518386 7.053175 4.343587 0.000000 9.966269 4.670989 6.380197 5.345687 7.618553 3.933882 3.427248 8.878232 3.449473 6.356273 2.176181 2.180389 1.095002 10.031741 9.258827 11.332191 10.653055 11.615826 4.986078 5.758450 4.361187 7.772903 2.502305 2.513724 0.000000 4.580662 6.792841 2.208403 4.201408 2.776483 5.119353 6.472856 2.166053 5.124437 2.808454 7.574235 6.460800 7.565253 3.410792 1.090970 3.940546 2.191479 3.460699 8.241724 4.847430 4.301541 3.772587 8.583900 6.776297 8.573457 0.000000 2.655459 8.614206 6.412405 6.856496 4.573247 8.256337 9.123040 3.462735 8.997551 5.911620 10.511782 10.405748 11.093110 2.158890 3.942824 1.093740 3.450896 2.202295 9.711732 6.698238 8.579980 4.544987 11.237038 11.057301 12.187544 5.033589 0.000000 5.288551 9.092772 4.720122 6.570392 4.678304 7.599439 8.916643 3.436221 7.630418 5.179679 10.064976 8.948412 10.075665 3.863137 2.164112 3.436401 1.095103 2.175627 10.505890 7.060552 6.769322 5.484030 11.056230 9.193303 11.077175 2.511780 4.362100 0.000000 4.608746 9.858431 6.371849 7.627592 5.359749 8.893634 10.030943 3.952514 9.268131 6.372673 11.329492 10.663598 11.613829 3.406195 3.457546 2.177453 2.185814 1.094197 11.141461 7.804147 8.581651 5.793935 12.210075 11.091825 12.676843 4.366901 2.542018 2.515947 0.000000 7.763563 2.127511 6.852695 4.604736 6.502809 4.102631 2.781041 7.891342 5.145520 5.974015 2.892594 5.195139 4.249770 8.477458 8.916911 9.862606 10.250758 10.686241 1.106661 4.079151 6.135205 6.012397 2.394932 6.227278 4.779782 8.763081 10.377208 11.062443 11.764894 0.000000 7.758508 2.127374 6.843099 4.599049 6.495037 4.098033 2.779517 7.881333 5.140360 5.965876 2.893598 5.191450 4.248712 8.468832 8.904025 9.852438 10.236854 10.673571 1.106696 4.074752 6.128821 6.007270 2.400564 6.223297 4.780010 8.749292 10.368133 11.047077 11.751554 1.810292 0.000000 6.681551 2.051268 6.808206 4.449473 5.914798 4.432874 3.342996 7.240269 5.729028 5.725994 3.981471 6.115266 5.390026 7.591443 8.431273 8.949575 9.681554 9.924743 1.099921 3.628469 6.594748 5.218032 3.698317 7.203797 6.082051 8.468961 9.336826 10.592008 10.976869 1.805158 1.805076 0.000000 0.8532243 0.1615453 0.1359499 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8301 LenP2D= 26786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.11D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -899.613113268546 -899.479959392061 0.133153876485 -899.871906199526 -0.391946807465 -899.929930629448 -0.058024429923 -899.966542640787 -0.036612011339 -899.972256458777 -0.005713817990 -899.972667737248 -0.000411278471 -899.972684773550 -0.000017036303 -899.972690021916 -0.000005248366 -899.972708384329 -0.000018362412 -899.972708484296 -0.000000099967 -899.972708639959 -0.000000155663 -899.972708742110 -0.000000102150 -899.972708759150 -0.000000017041 -899.972708760143 -0.000000000992 -899.972708760183 -0.000000000040 -899.972708760188 -0.000000000005 -899.972708760 17 8.964204795395e+02 -4.747196353445e+03 1.629081471771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.98480860e-01 -1.30431969e+00 1.30388375e-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 30 31 32 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019226179 -0.059410808 0.005568157 0.008923872 -0.005798807 0.000193006 0.001998405 0.062166330 -0.005188038 -0.000879048 0.003764786 -0.000319892 0.001294900 0.002768084 -0.000235696 0.008153462 -0.010797422 0.000665802 0.015987568 0.007343521 -0.001090274 -0.011577936 -0.007923285 0.001000212 0.008774745 0.017252454 -0.001642505 -0.002837109 -0.068468171 0.005740885 -0.005876131 -0.001605656 0.000278352 0.000513644 0.008477866 -0.000721052 -0.012698592 0.002176422 0.000193509 0.010355512 0.047990488 -0.004381287 -0.008221743 0.015909902 -0.001086086 0.003652738 -0.001132240 -0.000020226 0.003016074 0.008644189 -0.000780294 0.011703410 0.004146797 -0.000681873 0.012341208 -0.006319231 0.000146564 -0.001626662 0.001805042 -0.000129425 -0.003416401 -0.005180873 0.000533146 0.000357436 -0.001016304 0.000041004 -0.003949446 -0.004122566 0.000478867 -0.000776558 0.003723839 -0.000278547 -0.004227444 0.001484249 0.000019924 0.003523936 -0.006274469 0.000442354 -0.000199803 -0.004054996 0.000343201 0.000310165 0.002842699 -0.000250680 0.004346887 0.000969488 -0.000205983 -0.006866075 -0.002073894 -0.004448415 -0.006543885 -0.001241686 0.005121766 -0.006330948 -0.006045748 0.000693521 0.068468171 0.013564696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.987660552122 -899.987684226261 -0.000023674139 -899.987678613334 0.000005612927 -899.987685404281 -0.000006790947 -899.987685606316 -0.000000202036 -899.987685613850 -0.000000007534 -899.987685615853 -0.000000002003 -899.987685615919 -0.000000000066 -899.987685615980 -0.000000000062 -899.987685616 9 8.956661790520e+02 -4.730341379451e+03 1.621074812860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 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 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 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13098 0.86135 1.02307 0.92229 1.37939 1.13663 1.40031 0.48845 0.37318 0.51264 1.13227 0.85946 0.93605 0.90620 1.15342 0.96792 1.32021 0.38234 0.18132 0.49137 1.13249 0.85922 0.96960 0.86208 1.30827 1.01423 1.06788 0.44569 0.22211 0.40864 1.15906 0.83120 0.81733 0.74375 0.95802 1.00037 1.18177 0.13563 0.17918 0.48494 1.15907 0.83121 0.81644 0.74501 0.95577 0.99016 1.19157 0.14577 0.17024 0.49005 1.17433 0.81405 0.76197 0.31682 0.81086 0.94327 0.83664 -0.07995 -0.09245 0.20723 1.17440 0.81391 0.76787 0.33552 0.94588 0.75161 0.84829 0.00571 -0.03281 0.21535 1.17433 0.81411 0.76361 0.30008 0.81830 0.94532 0.82992 -0.08198 -0.08553 0.21102 1.17435 0.81408 0.75215 0.54550 0.94790 0.91108 0.76758 0.05409 0.10832 0.23681 1.17445 0.81436 0.78985 0.13096 0.84677 0.85975 0.79238 0.14238 0.03472 0.15051 1.17431 0.81414 0.74721 0.51925 0.90439 0.93133 0.80395 0.07161 0.07235 0.28409 1.17439 0.81414 0.75217 0.53728 0.90840 0.93601 0.76685 -0.03180 0.12647 0.25087 1.17439 0.81416 0.75182 0.53710 0.93782 0.90067 0.77022 0.12516 -0.00742 0.24817 1.17447 0.81389 0.77291 0.35204 0.94494 0.67337 0.88294 0.00854 0.04385 0.21154 1.17435 0.81409 0.75322 0.54279 0.94276 0.91333 0.76809 0.03479 0.12360 0.23304 1.17434 0.81415 0.75164 0.53355 0.90640 0.94151 0.78519 0.07019 0.09779 0.25167 1.17441 0.81413 0.75398 0.53735 0.91100 0.93810 0.75770 -0.02262 0.11441 0.24613 1.17440 0.81420 0.75367 0.52178 0.94055 0.89607 0.77222 0.13568 -0.03531 0.24976 1.17435 0.81431 0.74840 0.68667 0.85884 0.80543 0.96792 0.15054 0.13291 0.18755 0.48564 0.17854 0.50594 0.18700 0.49118 0.18886 0.51555 0.24553 0.51557 0.25770 0.51578 0.25891 0.50448 0.18234 0.50957 0.23741 0.51510 0.25582 0.51486 0.25140 0.51135 0.26099 0.51130 0.26087 0.51290 0.24503 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 30 31 32 F O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.228306 -0.330578 -0.290216 -0.491256 -0.495296 0.307233 0.174265 0.310802 -0.311866 0.263857 -0.322631 -0.234784 -0.252084 0.121532 -0.300068 -0.326427 -0.224600 -0.223014 -0.526926 0.335826 0.307057 0.319964 0.238924 0.226728 0.225307 0.313175 0.253012 0.229077 0.233741 0.227654 0.227827 0.242075 0.00000 -7.03396662e-01 -1.33507384e+00 1.41638270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7879 -3.3934 0.3600 3.8524 -83.6827 -100.7990 -116.2358 11.8454 -2.1842 -2.0142 16.5565 -0.5599 -15.9966 11.8454 -2.1842 -2.0142 -8.7598 -25.4794 -32.1204 -43.0795 -22.1149 -5.9627 -5.2602 -11.4787 -8.2244 5.0776 -7016.2460 -1408.0533 -153.2522 35.9977 70.0691 -12.9778 39.9100 147.2257 62.0925 -1395.1764 -1541.8829 -297.1230 -17.9642 23.8892 -38.8756 0 -899.9876856 7.151E-9 5.884E-5 12.3093174,-0.4162454,-11.8930721,8.8067649,-1.6238928,-1.49753 C01 [X(C14H13F1N2O2)] -0.7033967 -1.3350738 0.1416383 @ -0.000040753 -0.000127205 0.000002132 -0.000047651 0.000051047 -0.000028850 -0.000062155 -0.000230778 0.000025894 -0.000027601 -0.000051119 -0.000005328 0.000063244 -0.000118716 0.000012788 0.000009415 0.000017999 0.000003399 0.000103209 -0.000108902 0.000019543 -0.000036618 0.000002527 -0.000005003 0.000095085 -0.000042323 0.000000798 -0.000043347 0.000379043 -0.000021664 -0.000022945 -0.000003641 -0.000002853 0.000000444 0.000059129 0.000003664 -0.000045718 -0.000014527 0.000008525 -0.000023891 0.000141465 -0.000012402 -0.000043002 0.000014448 0.000005944 0.000032374 -0.000020106 -0.000003586 -0.000017090 0.000049347 0.000000679 0.000063664 -0.000027875 0.000000830 0.000044113 0.000045057 -0.000002228 0.000001035 -0.000007036 0.000000652 0.000009030 0.000005909 0.000011763 0.000011685 0.000001718 -0.000008836 -0.000017133 -0.000021617 -0.000000377 -0.000012145 0.000007999 0.000011933 -0.000016097 0.000008694 0.000006330 0.000026072 -0.000003085 0.000006963 0.000005738 -0.000004220 -0.000006719 -0.000002863 0.000012735 0.000008711 0.000014947 0.000008894 0.000000843 -0.000012259 -0.000005906 -0.000036320 -0.000011549 -0.000005868 0.000014295 0.000002762 -0.000013088 -0.000011520 247.16040319999985 AuxInfo=1/0/N:19,18,17,12,13,16,15,9,11,14,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32FOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s1s8;s8;s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000294964 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13FN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.16040319999985 0 1 AuxInfo=1/0/N:19,18,17,12,13,16,15,9,11,14,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32FOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s1s8;s8;s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2202.inp" -scrdir="/scratch/" chk=000294964-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294964 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 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000363 0.000067 0.039118 0.011893 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1313.6127063447 216 508 216 68 68 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 32 32 32 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 0 0 0 247.16040319999985 AuxInfo=1/0/N:19,18,17,12,13,16,15,9,11,14,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32FOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s1s8;s8;s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.052698 0.000000 5.006600 4.930438 0.000000 4.654312 2.608316 2.359123 0.000000 2.697409 4.533057 2.359845 2.323923 0.000000 6.065944 2.382445 2.976004 1.416510 3.695141 0.000000 6.718305 1.414343 4.379672 2.406823 4.695205 1.430444 0.000000 2.418723 5.939944 2.960759 3.687149 1.411965 5.002122 6.083547 0.000000 7.053636 3.691121 2.932682 2.516932 4.462905 1.414316 2.451721 5.580841 0.000000 4.091488 3.985503 1.266535 1.397932 1.408888 2.522385 3.749938 2.523681 3.086314 0.000000 8.124609 2.504094 5.396123 3.717045 6.037062 2.470608 1.406763 7.401700 2.843899 4.976757 0.000000 8.404674 4.219592 4.302402 3.782262 5.856983 2.446256 2.809980 6.995053 1.414490 4.494474 2.448084 0.000000 8.877589 3.770212 5.360451 4.251109 6.525223 2.838880 2.436496 7.793557 2.456821 5.274402 1.416698 1.410274 0.000000 1.425734 6.621153 4.361113 4.710839 2.414783 6.103235 7.017091 1.418996 6.847056 3.761111 8.392537 8.252286 8.937780 0.000000 3.708492 6.940992 2.915890 4.457608 2.522646 5.584037 6.840255 1.420752 5.828380 3.091255 8.052686 7.214404 8.211992 2.421819 0.000000 2.436486 8.017014 5.392071 6.051254 3.730004 7.421771 8.389303 2.486572 8.066082 4.995759 9.753969 9.479865 10.241955 1.395876 2.849629 0.000000 4.193516 8.287274 4.284049 5.850211 3.784319 6.996525 8.242757 2.451301 7.212870 4.497670 9.464647 8.585274 9.613416 2.768042 1.412752 2.444117 0.000000 3.719706 8.770220 5.354846 6.535495 4.265886 7.810700 8.937864 2.858324 8.223784 5.292459 10.240575 9.626655 10.547270 2.410838 2.466707 1.415841 1.413917 0.000000 7.081145 1.463109 6.391997 4.069480 5.887321 3.730955 2.463513 7.275553 4.911826 5.438311 2.909439 5.139351 4.324819 7.823143 8.345847 9.211343 9.666908 10.063889 0.000000 4.266004 2.065986 3.260816 1.025331 2.467104 2.045369 2.452721 3.875122 3.367648 2.105479 3.858663 4.489894 4.688786 4.630773 4.899861 6.021032 6.228787 6.713400 3.446058 0.000000 6.896182 4.543904 2.225073 2.768719 4.208962 2.162001 3.436066 5.117772 1.091167 2.804915 3.934953 2.192553 3.452525 6.473730 5.124736 7.586566 6.459683 7.576391 5.859396 3.762050 0.000000 2.201170 4.120822 3.253797 2.453534 1.023216 3.864896 4.587262 2.056326 4.886620 2.102587 5.985289 6.216127 6.682018 2.500476 3.383278 3.896305 4.506226 4.723567 5.350746 2.153298 4.838627 0.000000 8.755348 2.789378 6.429877 4.586253 6.867653 3.464948 2.179701 8.261189 3.937915 5.913951 1.094029 3.438316 2.179490 9.158651 9.004652 10.540698 10.411354 11.116759 2.603904 4.539038 5.028982 6.692282 0.000000 9.209551 5.314014 4.743402 4.678017 6.582465 3.433218 3.904974 7.603613 2.169431 5.181231 3.441050 1.094998 2.175780 8.926603 7.637451 10.084024 8.954228 10.093388 6.214754 5.471103 2.518386 7.053175 4.343587 0.000000 9.966269 4.670989 6.380197 5.345687 7.618552 3.933882 3.427248 8.878232 3.449472 6.356273 2.176181 2.180389 1.095001 10.031742 9.258828 11.332192 10.653056 11.615826 4.986079 5.758450 4.361186 7.772904 2.502306 2.513724 0.000000 4.580661 6.792841 2.208403 4.201407 2.776483 5.119353 6.472856 2.166053 5.124438 2.808454 7.574235 6.460800 7.565253 3.410792 1.090970 3.940546 2.191479 3.460698 8.241724 4.847430 4.301541 3.772586 8.583900 6.776297 8.573457 0.000000 2.655459 8.614206 6.412405 6.856496 4.573248 8.256337 9.123040 3.462735 8.997551 5.911620 10.511782 10.405747 11.093110 2.158890 3.942824 1.093740 3.450896 2.202296 9.711732 6.698238 8.579980 4.544987 11.237038 11.057301 12.187545 5.033589 0.000000 5.288551 9.092771 4.720121 6.570391 4.678304 7.599439 8.916642 3.436220 7.630418 5.179678 10.064976 8.948412 10.075665 3.863137 2.164112 3.436401 1.095102 2.175626 10.505889 7.060551 6.769321 5.484029 11.056229 9.193303 11.077174 2.511779 4.362100 0.000000 4.608746 9.858430 6.371848 7.627591 5.359750 8.893634 10.030943 3.952514 9.268131 6.372672 11.329492 10.663598 11.613829 3.406194 3.457545 2.177453 2.185814 1.094197 11.141460 7.804147 8.581651 5.793934 12.210075 11.091825 12.676842 4.366901 2.542019 2.515946 0.000000 7.763563 2.127511 6.852696 4.604736 6.502808 4.102632 2.781041 7.891341 5.145520 5.974015 2.892595 5.195139 4.249771 8.477459 8.916911 9.862607 10.250758 10.686241 1.106661 4.079151 6.135205 6.012397 2.394933 6.227278 4.779783 8.763081 10.377208 11.062442 11.764894 0.000000 7.758508 2.127374 6.843099 4.599049 6.495036 4.098034 2.779517 7.881333 5.140360 5.965876 2.893597 5.191450 4.248712 8.468832 8.904025 9.852438 10.236854 10.673571 1.106696 4.074752 6.128820 6.007270 2.400563 6.223296 4.780011 8.749292 10.368133 11.047076 11.751554 1.810293 0.000000 6.681551 2.051268 6.808206 4.449474 5.914798 4.432875 3.342996 7.240269 5.729029 5.725995 3.981471 6.115265 5.390026 7.591444 8.431273 8.949575 9.681555 9.924742 1.099921 3.628469 6.594748 5.218033 3.698317 7.203797 6.082051 8.468961 9.336827 10.592007 10.976869 1.805157 1.805076 0.000000 C14H13FN2O2 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 0 0 0 247.16040319999985 AuxInfo=1/0/N:19,18,17,12,13,16,15,9,11,14,8,6,7,10,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:32FOO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s6;s3s4s5;s7;s9;s11s12;s1s8;s8;s14;s15;s16s17;s2;s4;s9;s5;s11;s12;s13;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8532243 0.1615453 0.1359499 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= 9870 NPrTT= 51159 LenC2= 8301 LenP2D= 26786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.11D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -899.645811023872 -899.460864667509 0.184946356364 -899.881604089904 -0.420739422396 -899.949052182109 -0.067448092204 -899.980683045725 -0.031630863616 -899.987053901129 -0.006370855404 -899.987551420129 -0.000497519000 -899.987569123183 -0.000017703053 -899.987576510548 -0.000007387365 -899.987670576022 -0.000094065475 -899.987670333572 0.000000242450 -899.987670783972 -0.000000450400 -899.987670812340 -0.000000028369 -899.987670835468 -0.000000023128 -899.987670837246 -0.000000001778 -899.987670837301 -0.000000000055 -899.987670837319 -0.000000000018 -899.987670837 17 8.956662684523e+02 -4.730341487680e+03 1.621074842046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753462. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 6.41D+02 1.83D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.40D+02 2.50D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 7.09D-01 1.17D-01. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 4.19D-04 2.06D-03. 78 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 7.71D-08 2.63D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 9.90D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.99D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.367 -2.880 189.514 -0.106 -0.115 72.600 494.772 -5.866 405.729 -0.197 -0.513 106.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826.900S 2018-04-16T23:45:18.000+02:00 -24.28478 -18.80931 -18.73961 -14.04859 -14.04192 -10.04062 -9.99004 -9.96990 -9.96748 -9.96472 -9.95521 -9.91983 -9.91275 -9.91128 -9.91041 -9.90736 -9.90502 -9.90060 -9.89886 -1.10919 -0.98327 -0.97001 -0.87864 -0.86076 -0.78465 -0.77034 -0.70316 -0.68781 -0.68388 -0.67173 -0.64057 -0.60604 -0.57615 -0.55816 -0.54457 -0.53065 -0.51045 -0.50527 -0.48815 -0.47016 -0.45612 -0.42774 -0.42660 -0.42270 -0.41409 -0.41166 -0.40626 -0.39508 -0.39242 -0.39206 -0.37890 -0.36345 -0.35340 -0.35212 -0.33775 -0.32882 -0.32594 -0.31632 -0.31276 -0.29773 -0.28901 -0.28210 -0.26609 -0.22880 -0.21930 -0.21484 -0.20197 -0.18203 -0.05333 -0.04021 -0.02989 -0.02452 0.01634 0.01681 0.02620 0.05717 0.08085 0.09153 0.10312 0.11230 0.12404 0.13033 0.13089 0.13659 0.14058 0.14363 0.14501 0.15699 0.15710 0.16041 0.17619 0.18023 0.18435 0.20125 0.21365 0.21935 0.22002 0.24236 0.24772 0.24920 0.25581 0.26249 0.26842 0.27379 0.28090 0.29138 0.29259 0.29516 0.30408 0.31038 0.32958 0.33352 0.33446 0.34490 0.34944 0.35349 0.36285 0.36307 0.37016 0.37417 0.37684 0.38712 0.38955 0.38975 0.39878 0.40560 0.40660 0.41292 0.41379 0.42398 0.43438 0.43952 0.44054 0.46020 0.47394 0.48292 0.48623 0.49931 0.51873 0.53687 0.55435 0.55682 0.58626 0.60423 0.60670 0.60682 0.61074 0.61832 0.62717 0.63053 0.65652 0.67423 0.69419 0.70542 0.75477 0.76190 0.76608 0.81005 0.81178 0.81613 0.83888 0.87736 0.89140 0.90240 0.90331 0.91353 0.92975 0.94209 0.94267 0.96530 0.99128 1.00165 1.02384 1.02683 1.03380 1.04036 1.04805 1.06122 1.08194 1.11760 1.12651 1.14257 1.15165 1.17630 1.20056 1.22387 1.26565 1.28192 1.34857 1.38058 1.42435 1.46462 1.49508 1.52113 1.72705 1.77139 1.92530 22.24522 22.30909 22.40904 22.50151 22.52470 22.55146 22.57088 22.58748 22.62418 22.65381 22.66590 22.67549 22.76102 22.77740 31.47255 31.52592 41.54309 41.55279 52.97946 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 30 31 32 F O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.228307 -0.330560 -0.290215 -0.491272 -0.495255 0.307388 0.174283 0.310749 -0.311916 0.263832 -0.322639 -0.234862 -0.252090 0.121551 -0.300016 -0.326423 -0.224617 -0.223047 -0.526991 0.335837 0.307045 0.319948 0.238910 0.226754 0.225296 0.313190 0.253001 0.229085 0.233749 0.227676 0.227841 0.242073 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 F O O N N C C C C C C C C C C C C C C -0.228307 -0.330560 -0.290215 -0.155435 -0.175307 0.307388 0.174283 0.310749 -0.004871 0.263832 -0.083729 -0.008108 -0.026795 0.121551 0.013174 -0.073422 0.004468 0.010702 0.170600 0.00000 7.62370997e-01 1.30994741e+00 1.11788056e-02 3.03366964e+02 -2.88024706e+00 1.89514231e+02 -1.06178976e-01 -1.14530836e-01 7.26003071e+01 -6.4300 -2.9915 -0.0012 -0.0010 -0.0007 7.3808 20.0577 35.2786 59.6305 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0507 35.2699 59.6207 80.2733 89.2956 98.7915 145.7734 179.5366 183.5486 194.6321 238.4935 256.0629 285.5332 293.4827 304.0629 320.2920 433.0769 436.6604 449.8790 477.8393 505.9484 532.5992 534.1295 554.9649 567.4700 583.8803 620.1546 694.7222 710.7105 716.4553 726.7595 735.1198 751.7684 757.0122 766.8812 781.7191 814.5792 852.0222 859.6795 883.5039 934.6844 937.8621 982.7049 987.1813 996.2444 1001.1175 1027.7346 1040.4812 1077.1772 1109.6769 1116.2372 1151.3264 1156.8554 1168.9908 1173.2670 1195.8292 1197.5564 1250.4590 1258.8589 1304.0673 1316.5955 1383.3698 1396.8694 1427.8580 1442.1418 1450.4252 1466.0314 1470.1351 1471.0748 1486.1358 1515.0283 1528.3188 1589.9142 1605.5661 1612.8734 1628.0585 1650.6344 2968.0212 3058.5290 3126.4244 3136.2744 3142.9059 3152.1580 3161.2586 3168.4918 3180.2005 3196.9983 3198.8370 3486.7941 3523.1664 5.4380 5.7937 5.5681 4.2961 5.1274 4.5288 5.3929 3.1395 7.2642 3.5660 1.4476 4.1875 4.4319 8.2320 3.3700 6.8568 6.6001 3.0193 3.1930 6.8750 6.7974 6.9732 2.1771 3.6645 6.0000 1.8266 6.4978 2.4525 2.8280 2.7019 6.0300 3.4456 1.2669 1.2405 6.2779 6.4961 5.9955 1.3794 1.3462 6.0019 1.3466 1.3420 1.2951 1.2908 8.2851 7.3749 2.0119 2.0438 2.7781 1.9834 1.2573 1.4221 1.6505 1.1324 1.0728 2.4389 2.6280 1.7185 1.7993 1.7808 2.0878 5.2795 6.0410 1.5442 2.7474 1.7930 1.0499 1.4772 2.0902 1.5589 2.6000 2.6094 5.4180 5.6972 6.7577 7.3491 3.8667 1.0323 1.1044 1.1003 1.0857 1.0868 1.0913 1.0921 1.0983 1.0981 1.0950 1.0952 1.0763 1.0759 0.0013 0.0042 0.0117 0.0163 0.0241 0.0260 0.0675 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