Gaussian 09 GINC-KIMIK2077 CBGUSER 000289872 EM64L-G09RevD.01 13-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 293.6177999999998 0 1 AuxInfo=1/0/N:16,17,19,12,14,21,15,13,10,9,7,18,8,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s9;s9;s11;s12;s15s16;s1s13;s14;s2s3s8;s18s19;s10;s12;s13;s14;s15;s16;s17;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28645.inp" -scrdir="/scratch/" chk=000289872.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 000289872 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 21 18 20 31 20 6 6 11 10 11 12 9 10 20 13 14 22 15 16 23 18 24 19 25 17 26 17 27 28 21 21 29 30 1.7243 1.3832 0.9956 1.2033 1.2195 1.2216 1.4803 1.4726 1.4105 1.4044 1.4782 1.3404 1.4918 1.4033 1.4046 1.1037 1.4063 1.396 1.0953 1.3959 1.0935 1.3971 1.0922 1.3933 1.0973 1.4006 1.0922 1.0908 1.3973 1.3987 1.0904 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 5 10 10 11 9 9 10 8 8 13 7 7 8 6 6 7 7 7 16 9 9 18 9 9 19 11 11 17 12 12 17 15 15 16 1 1 13 14 14 21 2 2 3 18 18 19 2 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 20 20 20 21 21 21 31 5 11 11 11 12 12 10 20 20 13 14 14 8 22 22 7 15 15 16 23 23 18 24 24 19 25 25 17 26 26 17 27 27 16 28 28 13 21 21 21 29 29 3 8 8 19 30 30 112.4424 124.4654 117.3607 118.1712 121.5653 119.7925 118.6318 122.86 114.6283 122.4968 119.6959 119.8834 120.4199 124.9208 114.7555 120.3173 121.6225 117.6866 120.6895 120.5836 119.241 120.1752 118.295 120.8143 120.889 119.9616 119.6976 120.3397 119.8032 119.3975 120.7993 120.3741 119.7771 119.8486 119.9151 119.9388 120.1458 118.8618 118.8897 122.2486 120.4361 119.8672 119.6967 119.8481 109.6098 130.5417 118.6383 120.5893 120.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 31 31 4 4 5 5 11 11 12 12 10 10 12 12 10 10 11 11 10 10 20 20 9 9 20 20 9 9 10 10 8 8 14 14 8 8 13 13 6 6 7 7 7 7 23 23 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 1 1 13 13 14 14 29 29 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 3 8 7 15 7 15 8 22 8 22 6 15 6 15 16 23 16 23 13 14 13 14 7 22 7 22 2 3 2 3 18 24 18 24 19 25 19 25 17 26 17 26 17 27 17 27 1 21 1 21 21 29 21 29 16 28 16 28 15 28 15 28 19 30 19 30 18 30 18 30 -1.899 177.8939 -176.2096 3.3636 4.3511 -176.0757 124.6244 -54.4619 -56.5606 124.3531 -1.2556 179.1839 179.9162 0.3556 -178.7506 1.4393 0.099 -179.7111 52.6583 -127.0159 -125.9684 54.3574 179.8171 -1.1441 -1.663 177.3758 -88.8392 90.9245 92.5286 -87.7078 -179.537 0.9202 0.1354 -179.4074 179.4127 -0.2243 -0.259 -179.8961 179.8156 -0.2728 -0.607 179.3046 -0.3043 179.8688 179.504 -0.3228 179.982 0.032 -0.4755 179.5745 0.2152 -179.8226 179.8499 -0.1879 0.3988 -179.8064 -179.5115 0.2832 0.0526 -179.7417 179.8793 0.085 179.9751 0.0664 -0.0749 -179.9835 -0.0501 179.8584 179.9876 -0.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9730 LenP2D= 31473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.15D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00363 0.00810 0.01126 0.01651 0.01760 0.01825 0.01942 0.01970 0.02015 0.02057 0.02071 0.02087 0.02102 0.02108 0.02112 0.02122 0.02124 0.02131 0.02135 0.02151 0.02170 0.02194 0.02346 0.02515 0.03312 0.06502 0.09394 0.15336 0.15814 0.15871 0.15960 0.15992 0.16003 0.16011 0.16021 0.16076 0.16175 0.18600 0.21573 0.21740 0.21970 0.22599 0.22873 0.23617 0.23745 0.24034 0.24940 0.24998 0.25332 0.26060 0.27995 0.28761 0.32182 0.33236 0.33674 0.33931 0.34277 0.34469 0.34553 0.34622 0.34731 0.34770 0.34815 0.35562 0.37119 0.37262 0.39394 0.42053 0.42219 0.42787 0.44378 0.44842 0.45126 0.45580 0.45853 0.46067 0.46429 0.47399 0.48568 0.49724 0.52371 0.61664 0.67098 0.71508 0.95209 1.04888 RFO step: Lambda=-1.28078871D-07. 1 2 3 0.00152023 0.00000128 0.00000000 0.00000098 0.00000007 0.00000007 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 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 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 D70 3.44969 2.65061 1.88242 2.37497 2.43785 2.45062 2.80414 2.80240 2.70253 2.68718 2.82615 2.60139 2.82458 2.68831 2.68464 2.07308 2.67161 2.66394 2.06118 2.65606 2.06824 2.66349 2.06818 2.65706 2.06508 2.67405 2.06897 2.06803 2.66017 2.67305 2.06920 2.06662 1.89434 2.14619 2.06560 2.07137 2.13664 2.10926 2.03107 2.08164 2.07314 2.12565 2.09229 2.11370 2.07680 2.28283 1.99137 2.00897 2.11168 2.03162 2.13928 2.12216 2.06740 2.09362 2.07971 2.10374 2.09887 2.10499 2.09010 2.08807 2.08408 2.07111 2.12796 2.10426 2.08270 2.09623 2.08549 2.09345 2.10423 2.07206 2.07320 2.13787 2.10691 2.09406 2.08222 2.10809 1.95156 2.22343 2.05994 2.10689 2.11632 -0.01541 3.11151 3.10770 -0.07007 -0.04127 3.06414 2.27697 -0.86857 -0.98849 2.14916 -0.15261 3.02744 3.10765 0.00451 -3.02445 0.11393 0.00047 3.13885 0.65085 -2.46038 -2.41244 0.75952 -3.12665 0.01892 -0.06581 3.07976 0.46502 -2.69245 -2.59620 0.52952 -3.09661 0.08932 0.01526 -3.08199 3.09276 -0.04340 -0.01874 3.12829 -3.11277 0.02080 -0.00799 3.12558 -0.00193 -3.14148 -3.14026 0.00337 -3.13251 -0.00289 -0.03513 3.09449 0.00968 -3.13203 -3.13734 0.00413 0.00629 -3.14088 -3.12701 0.00901 -0.00151 -3.13749 3.13802 0.00204 3.12337 -0.00997 -0.00625 -3.13959 0.00284 3.13613 -3.13863 -0.00534 0.00000 0.00001 0.00001 -0.00012 0.00005 -0.00001 -0.00002 0.00001 -0.00011 -0.00001 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0.00027 0.00013 0.00018 0.00019 0.00024 -0.00021 0.00011 -0.00027 0.00004 -0.00052 -0.00052 -0.00045 -0.00045 0.00006 0.00010 0.00001 0.00005 -0.00007 -0.00014 -0.00002 -0.00009 -0.00008 -0.00001 0.00001 0.00008 -0.00012 0.00007 -0.00024 -0.00005 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00008 0.00004 0.00003 -0.00011 -0.00004 -0.00018 0.00003 0.00016 -0.00016 -0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00006 0.00003 0.00002 -0.00010 0.00006 0.00004 -0.00008 0.00007 -0.00032 0.00003 0.00001 -0.00008 0.00011 0.00000 -0.00005 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00013 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00014 0.00003 0.00000 -0.00003 0.00021 -0.00028 0.00008 -0.00002 0.00029 -0.00026 -0.00010 0.00012 -0.00004 -0.00040 0.00009 0.00031 -0.00022 0.00014 0.00008 -0.00004 0.00015 -0.00011 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00011 0.00001 0.00011 -0.00009 0.00014 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0.00001 -0.00005 0.00004 3.44973 2.65067 1.88243 2.37480 2.43788 2.45061 2.80409 2.80251 2.70212 2.68712 2.82621 2.60128 2.82479 2.68834 2.68457 2.07311 2.67169 2.66380 2.06126 2.65603 2.06827 2.66348 2.06816 2.65698 2.06506 2.67423 2.06893 2.06804 2.66016 2.67302 2.06920 2.06662 1.89443 2.14627 2.06555 2.07133 2.13695 2.10890 2.03114 2.08145 2.07351 2.12547 2.09209 2.11395 2.07674 2.28253 1.99141 2.00924 2.11143 2.03178 2.13939 2.12218 2.06756 2.09344 2.07974 2.10369 2.09889 2.10504 2.09006 2.08807 2.08391 2.07117 2.12808 2.10412 2.08286 2.09620 2.08560 2.09343 2.10414 2.07206 2.07320 2.13787 2.10692 2.09403 2.08224 2.10812 1.95140 2.22355 2.05991 2.10691 2.11634 -0.01545 3.11104 3.10712 -0.07049 -0.04193 3.06364 2.27667 -0.86963 -0.98871 2.14818 -0.15230 3.02758 3.10791 0.00461 -3.02456 0.11399 0.00045 3.13901 0.65190 -2.45874 -2.41147 0.76107 -3.12771 0.01863 -0.06675 3.07959 0.46294 -2.69499 -2.59838 0.52688 -3.09631 0.08959 0.01499 -3.08230 3.09241 -0.04394 -0.01849 3.12834 -3.11298 0.02072 -0.00804 3.12566 -0.00203 3.14152 -3.14054 0.00301 -3.13251 -0.00276 -0.03509 3.09465 0.00962 -3.13213 -3.13721 0.00423 0.00622 -3.14098 -3.12721 0.00878 -0.00137 -3.13732 3.13825 0.00230 3.12354 -0.00989 -0.00620 -3.13963 0.00276 3.13614 -3.13868 -0.00530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.007846 0.001520 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.779596e-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 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 21 18 20 31 20 6 6 11 10 11 12 9 10 20 13 14 22 15 16 23 18 24 19 25 17 26 17 27 28 21 21 29 30 1.8255 1.4026 0.9961 1.2568 1.2901 1.2968 1.4839 1.483 1.4301 1.422 1.4955 1.3766 1.4947 1.4226 1.4206 1.097 1.4138 1.4097 1.0907 1.4055 1.0945 1.4095 1.0944 1.4061 1.0928 1.415 1.0949 1.0944 1.4077 1.4145 1.095 1.0936 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 4 4 5 10 10 11 9 9 10 8 8 13 7 7 8 6 6 7 7 7 16 9 9 18 9 9 19 11 11 17 12 12 17 15 15 16 1 1 13 14 14 21 2 2 3 18 18 19 2 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 20 20 20 21 21 21 31 5 11 11 11 12 12 10 20 20 13 14 14 8 22 22 7 15 15 16 23 23 18 24 24 19 25 25 17 26 26 17 27 27 16 28 28 13 21 21 21 29 29 3 8 8 19 30 30 108.5376 122.9678 118.3503 118.6806 122.4207 120.8519 116.3717 119.2691 118.7821 121.7907 119.8793 121.1063 118.992 130.7966 114.0974 115.1057 120.9906 116.4033 122.5719 121.5908 118.4532 119.9558 119.1587 120.5355 120.2567 120.6073 119.7542 119.6378 119.4093 118.666 121.923 120.5651 119.3297 120.1051 119.4899 119.9458 120.5635 118.7205 118.7853 122.4907 120.717 119.9807 119.3023 120.7849 111.816 127.3929 118.0261 120.7159 121.2563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 31 31 4 4 5 5 11 11 12 12 10 10 12 12 10 10 11 11 10 10 20 20 9 9 20 20 9 9 10 10 8 8 14 14 8 8 13 13 6 6 7 7 7 7 23 23 9 9 24 24 9 9 25 25 11 11 26 26 12 12 27 27 1 1 13 13 14 14 29 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 20 20 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 3 8 7 15 7 15 8 22 8 22 6 15 6 15 16 23 16 23 13 14 13 14 7 22 7 22 2 3 2 3 18 24 18 24 19 25 19 25 17 26 17 26 17 27 17 27 1 21 1 21 21 29 21 29 16 28 16 28 15 28 15 28 19 30 19 30 18 30 18 -0.8827 178.2761 178.0583 -4.0149 -2.3644 175.5625 130.4606 -49.7654 -56.6365 123.1376 -8.744 173.4595 178.0551 0.2586 -173.2883 6.5278 0.0269 179.843 37.2909 -140.9695 -138.2226 43.517 -179.1439 1.0839 -3.7705 176.4572 26.6438 -154.2658 -148.7514 30.339 -177.4228 5.1177 0.8744 -176.5851 177.2019 -2.4866 -1.0736 179.2379 -178.3487 1.1917 -0.4576 179.0828 -0.1104 180.0066 -179.9238 0.1932 -179.4797 -0.1654 -2.0129 177.3014 0.5547 -179.4522 -179.7564 0.2367 0.3606 -179.959 -179.1642 0.5162 -0.0866 -179.765 179.7955 0.117 178.9557 -0.5712 -0.3582 -179.885 0.1629 179.687 -179.8303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 293.6177999999998 AuxInfo=1/0/N:16,17,19,12,14,21,15,13,10,9,7,18,8,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s9;s9;s11;s12;s15s16;s1s13;s14;s2s3s8;s18s19;s10;s12;s13;s14;s15;s16;s17;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.117922 0.000000 6.629128 2.240075 0.000000 7.552268 6.821517 5.857554 0.000000 5.528618 5.554880 4.781905 2.160012 0.000000 6.730979 5.718482 4.926165 1.219504 1.221609 0.000000 6.982856 3.542675 3.580404 3.597525 2.800716 2.523996 0.000000 5.181299 2.350249 2.450908 5.185259 3.488287 4.001794 2.495044 0.000000 3.988861 3.169794 3.321620 6.140750 4.161644 4.977591 3.861509 1.478190 0.000000 5.605894 3.204295 3.316026 4.173689 2.574646 2.957700 1.472630 1.340405 2.476261 0.000000 7.444283 4.824892 4.384133 2.310401 2.321901 1.480334 1.410520 3.608825 4.881223 2.516522 0.000000 8.073872 3.181323 3.794553 4.730615 4.200288 3.793891 1.404396 3.138040 4.545132 2.489204 2.420813 0.000000 2.691778 4.505997 4.188153 5.957210 3.851798 4.900597 4.500781 2.491862 1.403262 3.082592 5.215952 5.471132 0.000000 4.500555 3.174731 3.912151 7.491834 5.536188 6.308106 4.873643 2.495410 1.404642 3.583709 6.052180 5.251345 2.436845 0.000000 8.840422 5.610284 5.205784 2.699952 3.568307 2.470534 2.447852 4.830029 6.187526 3.804782 1.406281 2.801331 6.603116 7.284997 0.000000 9.366300 4.274631 4.717601 4.926667 4.988770 4.270387 2.432309 4.479710 5.916128 3.774966 2.790797 1.395992 6.796301 6.625242 2.418564 0.000000 9.708316 5.382041 5.350187 4.092827 4.739238 3.756999 2.818741 5.179979 6.621315 4.291142 2.422139 2.426452 7.283920 7.527844 1.393335 1.400576 0.000000 1.724342 5.505731 5.307128 7.200525 5.076668 6.193596 5.861328 3.760384 2.403069 4.414985 6.586816 6.778889 1.395914 2.776219 7.981323 8.130204 8.660835 0.000000 3.988389 4.510091 5.107402 8.504789 6.441048 7.351404 6.157784 3.777495 2.425934 4.785167 7.266417 6.613903 2.812918 1.397123 8.553785 7.997178 8.871184 2.404621 0.000000 6.234745 1.383197 1.203305 5.808148 4.481781 4.727996 2.985513 1.491782 2.499670 2.484084 4.083489 3.156104 3.616459 3.039034 5.037685 4.314711 5.132701 4.765753 4.363420 0.000000 2.693322 5.534800 5.716978 8.389626 6.260479 7.314945 6.589258 4.285344 2.807193 5.135922 7.509355 7.291138 2.445948 2.426538 8.873270 8.679163 9.388851 1.397318 1.398679 5.093031 0.000000 5.140704 4.171215 4.317732 4.097922 2.262721 2.915212 2.178966 2.123275 2.715078 1.103666 2.862582 3.286174 2.925197 3.855783 4.199325 4.485728 4.854491 4.145297 4.849123 3.488588 4.980867 0.000000 8.026124 2.453310 3.696127 5.705844 4.883510 4.681341 2.162097 2.974012 4.247645 2.690621 3.413537 1.095258 5.373388 4.678086 3.896567 2.164589 3.419386 6.580669 6.043406 2.859943 6.888577 3.524688 0.000000 2.847639 4.961434 4.302557 5.049151 2.964375 4.082965 4.211866 2.717745 2.176470 2.936534 4.648101 5.378974 1.093513 3.431892 6.039511 6.608488 6.890239 2.170630 3.906392 3.881933 3.435224 2.659116 5.501688 0.000000 5.592693 2.513761 3.800154 7.869918 6.059758 6.670386 4.872023 2.702797 2.164683 3.794756 6.173288 4.949929 3.422857 1.092151 7.280887 6.268627 7.319456 3.868353 2.164777 2.851241 3.417239 4.257465 4.198198 4.330503 0.000000 9.340782 6.637101 6.019842 2.362729 3.870231 2.656538 3.435933 5.725684 7.023145 4.681849 2.167180 3.898543 7.283789 8.197014 1.097316 3.419441 2.170531 8.643852 9.422822 5.966350 9.633978 4.950220 4.993763 6.597652 8.266814 0.000000 10.227453 4.533133 5.261759 5.993850 6.062726 5.362540 3.419215 5.201899 6.603457 4.645864 3.883017 2.157820 7.605972 7.139057 3.407167 1.092221 2.162705 8.900460 8.517401 4.859549 9.325501 5.387233 2.488951 7.519460 6.632436 4.321670 0.000000 10.776577 6.289285 6.243878 4.745334 5.692271 4.625688 3.909518 6.250006 7.700229 5.381887 3.411958 3.414285 8.367456 8.582096 2.155970 2.164689 1.090784 9.747262 9.936052 6.110325 10.474614 5.926220 4.319094 7.953413 8.328218 2.499584 2.491983 0.000000 4.850891 4.959439 5.800311 9.531870 7.487703 8.362206 7.000232 4.651904 3.413867 5.686314 8.182967 7.302812 3.903290 2.158271 9.426667 8.664319 9.636750 3.395420 1.090373 5.059101 2.157846 5.792870 6.612254 4.996765 2.491797 10.338091 9.081187 10.680817 0.000000 2.843051 6.551169 6.733811 9.339721 7.201749 8.297150 7.662843 5.375200 3.897040 6.202554 8.558063 8.368901 3.429572 3.417768 9.932087 9.759279 10.468338 2.165712 2.168872 6.151958 1.089885 5.983350 7.946692 4.329436 4.322631 10.671674 10.396058 11.555404 2.496500 0.000000 7.885253 0.995629 2.365618 7.428815 6.324883 6.393266 4.247633 3.245237 4.023224 4.097328 5.438399 3.718100 5.327764 3.918384 6.065648 4.584793 5.702466 6.279843 5.167214 1.988964 6.239578 5.109918 3.012755 5.776239 3.175425 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4.259448 3.803396 1.421995 3.295337 4.693907 2.526676 2.423621 0.000000 2.788165 3.904315 4.929501 5.877118 3.623317 4.766790 4.421609 2.525898 1.422591 2.980833 5.124089 5.474376 0.000000 4.621459 2.976882 4.177875 7.626087 5.472415 6.375185 5.054391 2.539717 1.420650 3.689927 6.215945 5.564752 2.449719 0.000000 8.628323 6.543989 5.043647 2.729601 3.640114 2.463010 2.494169 5.019935 6.292903 3.855879 1.413757 2.824076 6.533861 7.511895 0.000000 9.305592 5.988210 3.908289 4.989216 5.063017 4.279038 2.471740 4.674183 6.088731 3.825085 2.796868 1.409694 6.804338 6.970868 2.436846 0.000000 9.566311 6.777067 4.894513 4.135642 4.822258 3.763162 2.874189 5.394458 6.778988 4.352268 2.434731 2.453234 7.263800 7.837929 1.406054 1.415047 0.000000 1.825499 4.837605 6.141729 7.055656 4.829073 6.027074 5.795561 3.808486 2.438789 4.341933 6.480262 6.807282 1.405526 2.796083 7.888014 8.151651 8.631788 0.000000 4.101743 4.150855 5.576353 8.558029 6.328616 7.358831 6.295607 3.832450 2.458418 4.861841 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6.756861 2.173380 3.921675 4.038155 3.450703 2.245799 5.443192 0.000000 5.715820 2.727653 3.719321 8.112743 6.072970 6.833498 5.172318 2.756713 2.181574 3.986659 6.457265 5.414094 3.443184 1.094433 7.652396 6.781785 7.792425 3.890483 2.170254 2.841789 3.441403 4.383422 4.727219 4.356941 0.000000 9.043824 7.380071 6.018924 2.339236 3.915044 2.624197 3.466322 5.894769 7.091786 4.713299 2.162207 3.916218 7.171820 8.375616 1.092794 3.441956 2.190013 8.490690 9.524681 6.278975 9.593604 4.917302 5.006940 6.387692 8.590794 0.000000 10.199354 6.512333 4.277227 6.058110 6.136911 5.373821 3.454210 5.390461 6.794671 4.691279 3.891677 2.167481 7.635251 7.523650 3.430710 1.094854 2.180654 8.952628 8.866632 5.192485 9.529302 5.394996 2.490648 7.429327 7.196185 4.354948 0.000000 10.616797 7.765542 5.808451 4.774998 5.777895 4.632584 3.968537 6.476217 7.870432 5.446185 3.428686 3.446189 8.352077 8.912327 2.170438 2.185139 1.094354 9.718012 10.204962 6.510729 10.586679 5.927752 4.345129 7.821934 8.830672 2.530282 2.520688 0.000000 4.962233 4.721719 6.166286 9.618698 7.400757 8.403414 7.190741 4.711694 3.449065 5.800437 8.338262 7.649634 3.923027 2.174387 9.648378 9.048704 9.964866 3.413324 1.094971 5.148642 2.171613 5.798337 7.037510 5.016575 2.497846 10.498847 9.527901 11.034051 0.000000 2.920837 5.962514 7.514355 9.231952 7.001315 8.183177 7.692169 5.443624 3.948907 6.209636 8.531543 8.519778 3.453131 3.450816 9.928112 9.909942 10.551652 2.179513 2.191382 6.327485 1.093611 5.819880 8.181830 4.346286 4.350911 10.594641 10.594065 11.642542 2.517941 0.000000 7.378520 0.996133 2.366499 7.520804 5.884643 6.392484 4.960407 3.257651 3.781416 4.396621 5.968239 5.128440 4.898824 3.822763 6.923098 6.204143 7.028380 5.805028 4.956682 1.961659 5.863464 5.293061 4.718505 5.288877 3.377911 7.761519 6.615410 7.946645 5.393118 6.814373 0.000000 0.4296665 0.1713340 0.1324068 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= 229 229 229 229 229 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9696 LenP2D= 31186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.59D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 231 231 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1391.44822624754 -1390.94312692723 0.505099320312 -1389.03168655686 1.911440370369 -1391.68901750618 -2.657330949321 -1391.82358256271 -0.134565056530 -1391.79318399311 0.030398569601 -1391.87794209444 -0.084758101335 -1391.93143913162 -0.053497037182 -1391.93187473571 -0.000435604084 -1391.93212931697 -0.000254581266 -1391.93213845953 -0.000009142553 -1391.93230646759 -0.000168008065 -1391.93230848910 -0.000002021504 -1391.93230750784 0.000000981254 -1391.93230905161 -0.000001543771 -1391.93231062616 -0.000001574546 -1391.93231067410 -0.000000047941 -1391.93231067609 -0.000000001995 -1391.93231067629 -0.000000000198 -1391.93231067629 0.000000000007 -1391.93231067629 -0.000000000005 -1391.93231068 21 1.387732628343e+03 -6.632944676534e+03 2.171784233972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92667727e-01 -2.45076361e+00 4.38613955e-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 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.017827076 0.042499099 0.003613400 -0.002130333 -0.027553536 0.015698483 0.010074687 0.030510671 -0.064482832 0.063447457 0.070481065 -0.015206805 -0.093694420 0.014559972 0.014384307 0.027950873 -0.066760584 -0.000891879 -0.011309818 0.006333107 -0.000320971 -0.012216736 -0.004901363 -0.005455720 0.007355361 -0.001004183 0.000427669 0.008587656 0.014314608 0.017161794 0.011938116 -0.010366926 0.001236750 -0.002742777 -0.010683243 -0.000788339 0.003591903 0.004911022 0.001140419 0.000576910 -0.010626251 -0.003365439 0.004837169 0.015703463 -0.000575420 0.004852176 -0.011126811 -0.000455455 0.010568483 -0.001956245 -0.001104085 0.009346796 -0.021516656 -0.001197015 -0.005387861 -0.008339391 0.000488300 -0.002629801 -0.017193455 0.044244769 -0.007858744 -0.001634654 0.001112096 -0.004086841 -0.005483273 -0.005348927 -0.000034976 0.002011980 0.001075244 0.000517282 0.000106726 -0.000429233 0.000903680 -0.001126783 0.000236031 -0.002589104 -0.001351704 0.000278620 0.000728782 -0.001986947 0.000231860 0.002563331 0.000147394 -0.000185088 -0.002228883 -0.002350270 0.000577389 -0.002779651 0.001161612 0.000331793 -0.000323638 0.003221555 -0.002431716 0.093694420 0.019996052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1391.96228082109 -1391.96235296292 -0.000072141836 -1391.96234545248 0.000007510449 -1391.96235361103 -0.000008158556 -1391.96235384858 -0.000000237553 -1391.96235414065 -0.000000292067 -1391.96235417604 -0.000000035388 -1391.96235417700 -0.000000000964 -1391.96235417713 -0.000000000129 -1391.96235417717 -0.000000000035 -1391.96235418 10 1.386347109761e+03 -6.581976477379e+03 2.147372009343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191400 IEndB= 191400 NGot= 402653184 MDV= 402535307 LenX= 402535307 LenY= 402478222 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97465 1.01026 1.08827 0.93019 1.80146 1.78401 1.80204 0.22739 0.22877 0.22789 0.90702 0.68470 0.90861 0.93506 0.60987 0.97209 1.13239 0.85933 0.95586 0.89642 1.18742 1.19430 1.05722 0.41294 0.42515 0.28724 1.13254 0.85915 0.97527 0.86290 1.06966 1.06959 1.23584 0.26599 0.33365 0.43498 1.13276 0.85882 0.99168 0.93210 1.18607 1.04710 1.05253 0.34796 0.27947 0.37040 1.13276 0.85880 0.98943 0.93898 0.87515 1.35622 1.05559 0.17153 0.44569 0.37908 1.15967 0.83045 0.89416 0.65534 0.94971 0.99371 0.96197 0.07088 0.15452 0.30632 1.17436 0.81384 0.75705 0.43688 0.91281 0.91118 0.77257 -0.13445 -0.14151 0.19190 1.17434 0.81391 0.75196 0.43852 0.91824 0.84713 0.84063 -0.10017 0.07638 0.05075 1.17436 0.81386 0.75378 0.45810 0.89335 0.91821 0.78515 -0.12793 -0.25453 0.21055 1.17442 0.81381 0.75659 0.58782 0.90518 0.84883 0.83178 0.00208 0.21003 0.20421 1.17438 0.81379 0.75865 0.44808 0.92389 0.79543 0.85037 -0.12082 -0.03070 0.21700 1.17442 0.81396 0.76068 0.54372 0.92832 0.92931 0.74342 0.05458 0.13246 0.21295 1.17435 0.81392 0.74952 0.56913 0.91336 0.93274 0.77769 0.05675 0.16422 0.21517 1.17438 0.81400 0.75311 0.55517 0.90864 0.93490 0.76980 0.06165 0.18626 0.21447 1.17438 0.81400 0.75488 0.57736 0.90900 0.95840 0.74848 0.10559 0.11905 0.21238 1.17443 0.81409 0.75958 0.53931 0.92325 0.93633 0.73822 0.01723 0.11195 0.22816 1.17441 0.81413 0.75629 0.54444 0.94981 0.90411 0.75242 0.13412 -0.04552 0.22516 1.17451 0.81392 0.74806 0.66745 0.93630 0.76956 0.82549 -0.01889 -0.04968 0.24001 1.17441 0.81414 0.75636 0.52065 0.92191 0.92132 0.76312 0.05494 0.05254 0.23200 1.17464 0.81377 0.80087 0.30410 0.79744 0.82161 0.81867 0.10462 0.17241 0.13159 1.17439 0.81409 0.75431 0.53383 0.93512 0.90118 0.77697 0.14626 -0.01910 0.22571 0.51049 0.21724 0.51129 0.20710 0.50859 0.19031 0.51589 0.24851 0.50592 0.20609 0.51397 0.24248 0.51366 0.24151 0.51491 0.25160 0.51126 0.22926 0.47249 0.14544 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 Cl O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.060140 -0.408265 -0.239560 -0.198906 -0.203229 0.023264 0.305374 0.188305 0.375091 -0.334747 0.169930 -0.293817 -0.366852 -0.372381 -0.373521 -0.242567 -0.209364 -0.106736 -0.211391 0.060295 -0.242751 0.272264 0.281608 0.301100 0.235600 0.287993 0.243544 0.244827 0.233489 0.259474 0.382070 0.00000 7.08783630e-01 -2.10620551e+00 3.40965016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8015 -5.3534 0.8666 5.7145 -107.1236 -134.7420 -124.8464 4.5329 4.1252 2.2205 15.1137 -12.5047 -2.6090 4.5329 4.1252 2.2205 149.8189 -99.4165 -67.0538 4.4666 -71.3384 14.7254 28.3248 -24.6879 -15.0454 -7.9490 -6260.6255 -2502.6909 -519.5198 224.1137 101.7830 97.8455 -170.2279 125.0904 -125.1160 -1620.9472 -1382.4788 -441.2790 -125.2766 102.9494 68.1210 0 -1391.9623542 6.817E-9 3.777E-5 11.2366756,-9.2969131,-1.9397625,3.3701188,3.0669716,1.6509 C01 [X(C15H10Cl1N1O4)] 0.7087836 -2.1062055 0.340965 @ 0.000000673 0.000004584 0.000004466 0.000007437 0.000008190 -0.000003417 -0.000099498 0.000075716 0.000001534 0.000040522 0.000026277 0.000001370 0.000013139 -0.000010420 -0.000003707 -0.000064098 -0.000041484 0.000019673 0.000079912 0.000135850 -0.000019397 0.000005315 0.000056102 0.000028129 0.000002207 -0.000021331 -0.000016043 -0.000077722 -0.000039566 -0.000017213 -0.000031710 -0.000102532 0.000008634 -0.000017122 0.000028736 -0.000003255 -0.000018606 -0.000002713 0.000014910 -0.000010151 0.000026355 0.000030870 0.000046808 0.000005108 -0.000005823 -0.000045851 -0.000090686 0.000003288 -0.000021333 0.000058835 -0.000008744 0.000013141 -0.000012581 -0.000006016 0.000005698 0.000007168 0.000002135 0.000152359 -0.000113940 -0.000016280 -0.000002685 -0.000005798 -0.000003733 0.000007121 0.000009853 0.000007528 0.000013072 -0.000019579 -0.000006635 0.000008029 0.000004430 0.000000769 -0.000003929 0.000005770 -0.000002676 -0.000007072 -0.000001693 0.000004646 0.000002497 0.000014590 0.000005818 0.000003751 -0.000006926 -0.000005623 0.000000616 0.000000571 -0.000002188 0.000002755 0.000000632 0.000001390 -0.000005273 0.000000481 -0.000014412 293.6177999999998 AuxInfo=1/0/N:16,17,19,12,14,21,15,13,10,9,7,18,8,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s9;s9;s11;s12;s15s16;s1s13;s14;s2s3s8;s18s19;s10;s12;s13;s14;s15;s16;s17;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000289872 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6177999999998 0 1 AuxInfo=1/0/N:16,17,19,12,14,21,15,13,10,9,7,18,8,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s9;s9;s11;s12;s15s16;s1s13;s14;s2s3s8;s18s19;s10;s12;s13;s14;s15;s16;s17;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30480.inp" -scrdir="/scratch/" chk=000289872-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 000289872 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000138 0.000045 0.083987 0.021327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.303162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1656.2950609792 238 556 238 78 78 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 31 31 31 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 0 293.6177999999998 AuxInfo=1/0/N:16,17,19,12,14,21,15,13,10,9,7,18,8,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s9;s9;s11;s12;s15s16;s1s13;s14;s2s3s8;s18s19;s10;s12;s13;s14;s15;s16;s17;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.419583 0.000000 7.702431 2.313304 0.000000 7.260329 6.947186 6.303791 0.000000 5.233497 5.141419 5.022356 2.273035 0.000000 6.474264 5.770768 5.146603 1.290052 1.296811 0.000000 6.876921 4.417848 3.099935 3.687699 2.844412 2.536240 0.000000 5.308677 2.399958 2.468845 5.387799 3.482497 4.105203 2.600356 0.000000 4.115776 2.801508 3.733836 6.219421 4.052298 4.981361 3.918855 1.495536 0.000000 5.542896 3.630984 3.041137 4.280117 2.615415 2.995484 1.482963 1.376595 2.478859 0.000000 7.254125 5.451637 4.271923 2.384158 2.393891 1.483889 1.430114 3.754087 4.942849 2.553131 0.000000 8.053172 4.782519 2.865687 4.807550 4.259448 3.803396 1.421996 3.295337 4.693906 2.526676 2.423621 0.000000 2.788165 3.904315 4.929501 5.877117 3.623317 4.766789 4.421608 2.525897 1.422591 2.980833 5.124088 5.474376 0.000000 4.621459 2.976881 4.177874 7.626086 5.472415 6.375185 5.054391 2.539716 1.420649 3.689927 6.215944 5.564751 2.449718 0.000000 8.628324 6.543989 5.043647 2.729601 3.640114 2.463011 2.494169 5.019936 6.292904 3.855879 1.413758 2.824077 6.533861 7.511895 0.000000 9.305592 5.988210 3.908289 4.989215 5.063017 4.279038 2.471741 4.674183 6.088731 3.825084 2.796868 1.409694 6.804337 6.970868 2.436846 0.000000 9.566311 6.777067 4.894512 4.135641 4.822257 3.763162 2.874189 5.394458 6.778988 4.352267 2.434731 2.453234 7.263799 7.837929 1.406053 1.415047 0.000000 1.825499 4.837605 6.141729 7.055656 4.829074 6.027074 5.795561 3.808486 2.438790 4.341934 6.480262 6.807282 1.405526 2.796083 7.888015 8.151651 8.631788 0.000000 4.101742 4.150855 5.576353 8.558029 6.328617 7.358831 6.295607 3.832450 2.458419 4.861841 7.372408 6.888526 2.828057 1.409461 8.713610 8.297660 9.122104 2.419448 0.000000 6.515721 1.402641 1.256781 6.098558 4.441268 4.872451 3.137433 1.494704 2.573586 2.509405 4.309332 3.398430 3.767899 3.095505 5.361563 4.648020 5.502998 4.940223 4.469366 0.000000 2.790859 4.973407 6.445269 8.324974 6.077214 7.227501 6.628422 4.350166 2.855351 5.145653 7.504652 7.447601 2.466321 2.454426 8.897542 8.840908 9.494199 1.407700 1.414519 5.257810 0.000000 4.846618 4.437398 4.114218 4.147073 2.375111 2.938612 2.175108 2.092837 2.592080 1.097026 2.859282 3.302398 2.613836 3.861107 4.191385 4.494279 4.858120 3.868773 4.800726 3.469064 4.822737 0.000000 8.095633 4.414798 2.418399 5.785134 4.935378 4.692304 2.165571 3.104537 4.425529 2.723265 3.414562 1.090731 5.422924 5.047176 3.914788 2.170823 3.439518 6.676584 6.388605 3.035759 7.119623 3.556706 0.000000 2.909365 4.323699 5.106748 4.896885 2.656394 3.870416 4.038364 2.748387 2.191743 2.764640 4.460876 5.274827 1.094466 3.447537 5.866568 6.501093 6.756861 2.173380 3.921675 4.038155 3.450702 2.245800 5.443191 0.000000 5.715820 2.727653 3.719320 8.112742 6.072971 6.833498 5.172318 2.756713 2.181574 3.986659 6.457264 5.414093 3.443185 1.094434 7.652396 6.781785 7.792424 3.890483 2.170255 2.841788 3.441404 4.383422 4.727218 4.356941 0.000000 9.043825 7.380071 6.018924 2.339236 3.915044 2.624198 3.466323 5.894769 7.091787 4.713299 2.162208 3.916219 7.171820 8.375616 1.092794 3.441957 2.190012 8.490690 9.524681 6.278975 9.593604 4.917302 5.006940 6.387693 8.590794 0.000000 10.199354 6.512333 4.277227 6.058110 6.136911 5.373821 3.454210 5.390461 6.794671 4.691279 3.891676 2.167481 7.635251 7.523649 3.430709 1.094854 2.180654 8.952628 8.866632 5.192485 9.529302 5.394995 2.490648 7.429327 7.196185 4.354948 0.000000 10.616798 7.765542 5.808451 4.774998 5.777894 4.632585 3.968538 6.476217 7.870432 5.446184 3.428687 3.446190 8.352076 8.912327 2.170437 2.185139 1.094354 9.718012 10.204963 6.510729 10.586679 5.927752 4.345130 7.821934 8.830672 2.530281 2.520689 0.000000 4.962232 4.721718 6.166286 9.618698 7.400757 8.403414 7.190740 4.711694 3.449065 5.800437 8.338261 7.649634 3.923028 2.174387 9.648379 9.048704 9.964865 3.413323 1.094971 5.148641 2.171613 5.798338 7.037510 5.016574 2.497846 10.498847 9.527901 11.034051 0.000000 2.920837 5.962514 7.514355 9.231952 7.001315 8.183177 7.692169 5.443624 3.948907 6.209637 8.531542 8.519778 3.453131 3.450816 9.928113 9.909942 10.551652 2.179513 2.191382 6.327485 1.093611 5.819880 8.181830 4.346286 4.350911 10.594641 10.594065 11.642542 2.517941 0.000000 7.378519 0.996133 2.366500 7.520803 5.884643 6.392484 4.960407 3.257651 3.781415 4.396621 5.968238 5.128440 4.898823 3.822762 6.923098 6.204143 7.028380 5.805028 4.956682 1.961660 5.863464 5.293061 4.718504 5.288876 3.377910 7.761520 6.615411 7.946645 5.393118 6.814373 0.000000 C15H10ClNO4 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 0 293.6177999999998 AuxInfo=1/0/N:16,17,19,12,14,21,15,13,10,9,7,18,8,11,20,1,6,2,3,4,5/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:31ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4s5;;;s8;s7s8;s6s7;s7;s9;s9;s11;s12;s15s16;s1s13;s14;s2s3s8;s18s19;s10;s12;s13;s14;s15;s16;s17;s19;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4296666 0.1713340 0.1324068 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= 11325 NPrTT= 58440 LenC2= 9696 LenP2D= 31186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.59D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 231 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1391.46834022408 -1390.79424882358 0.674091400495 -1389.38582371746 1.408425106118 -1391.68870623739 -2.302882519924 -1391.83610179500 -0.147395557611 -1391.78634565975 0.049756135245 -1391.87202255038 -0.085676890624 -1391.96138008558 -0.089357535199 -1391.96126369748 0.000116388097 -1391.96222789246 -0.000964194983 -1391.96227096584 -0.000043073377 -1391.96232096220 -0.000049996365 -1391.96232091311 0.000000049096 -1391.96232038376 0.000000529345 -1391.96232109507 -0.000000711305 -1391.96232542156 -0.000004326494 -1391.96232575975 -0.000000338187 -1391.96232576348 -0.000000003734 -1391.96232576385 -0.000000000369 -1391.96232576384 0.000000000013 -1391.96232576383 0.000000000013 -1391.96232576 21 1.386347199668e+03 -6.581976696697e+03 2.147372110286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191788 IEndB= 191788 NGot= 402653184 MDV= 402534919 LenX= 402534919 LenY= 402477834 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 8.83D+02 1.16D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 7.99D+02 1.06D+01. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 1.97D+00 1.46D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 3.51D-03 4.63D-03. 86 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 1.06D-06 7.81D-05. 19 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 8.36D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 1.92D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.818 -8.008 222.897 9.801 15.755 99.898 611.601 -36.819 507.009 30.119 56.293 173.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3555.100S 2018-04-13T03:06:06.000+02:00 -100.70236 -18.82157 -18.81065 -18.80895 -18.77930 -14.22071 -10.05364 -9.98831 -9.97192 -9.96628 -9.95283 -9.95031 -9.94462 -9.94202 -9.94167 -9.94046 -9.93866 -9.92627 -9.92467 -9.92411 -9.92133 -9.18137 -7.00715 -6.99343 -6.99303 -1.11869 -1.02931 -0.96230 -0.94711 -0.83007 -0.81621 -0.78057 -0.75465 -0.74956 -0.72143 -0.68500 -0.67458 -0.65510 -0.62881 -0.58852 -0.56964 -0.55857 -0.54494 -0.52765 -0.50084 -0.48646 -0.47762 -0.46810 -0.46330 -0.44531 -0.43815 -0.43427 -0.42716 -0.41991 -0.41370 -0.40873 -0.39677 -0.38769 -0.38593 -0.36032 -0.35831 -0.35659 -0.34841 -0.34194 -0.32893 -0.32622 -0.30502 -0.28741 -0.28495 -0.27792 -0.26878 -0.26685 -0.26534 -0.26322 -0.24675 -0.23947 -0.22996 -0.22003 -0.14832 -0.10901 -0.06749 -0.06139 -0.05513 -0.04991 -0.01527 0.00692 0.03347 0.04589 0.06474 0.08298 0.09201 0.10591 0.11027 0.11488 0.12168 0.12370 0.12874 0.13876 0.14517 0.15441 0.15733 0.16733 0.17957 0.18417 0.19014 0.20229 0.20423 0.21232 0.22101 0.22651 0.23257 0.23958 0.25125 0.26134 0.26924 0.27507 0.28529 0.29250 0.30763 0.31037 0.31693 0.32349 0.32741 0.33610 0.33946 0.34552 0.34896 0.35280 0.36036 0.36587 0.36934 0.37151 0.37435 0.38395 0.38617 0.38757 0.39913 0.40960 0.41159 0.41293 0.42175 0.43329 0.43919 0.44951 0.46101 0.47442 0.47871 0.48593 0.50052 0.50792 0.52448 0.53098 0.53583 0.54346 0.55096 0.57026 0.58503 0.59230 0.59915 0.60748 0.61441 0.61573 0.62247 0.63515 0.64320 0.66677 0.67683 0.68390 0.68858 0.69633 0.70445 0.73353 0.73750 0.75867 0.78386 0.79237 0.79662 0.81080 0.83132 0.84053 0.87244 0.87953 0.88440 0.90418 0.92780 0.93653 0.95349 0.95909 0.96769 0.97341 1.00460 1.01250 1.02702 1.06814 1.07159 1.09047 1.11283 1.14078 1.14483 1.18374 1.18812 1.21864 1.25851 1.28396 1.32013 1.37205 1.42493 1.45252 1.46831 1.56346 1.59920 1.72551 1.77000 5.87676 5.90869 5.91125 8.81720 22.23219 22.36752 22.45071 22.51325 22.52418 22.54166 22.54785 22.60578 22.62959 22.64570 22.66147 22.68087 22.72393 22.74497 22.77152 31.33642 41.44267 41.45116 41.53814 41.55427 217.72006 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 Cl O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.060144 -0.408281 -0.239569 -0.198905 -0.203233 0.023237 0.305209 0.188269 0.375110 -0.334633 0.170030 -0.293718 -0.366741 -0.372411 -0.373539 -0.242504 -0.209385 -0.106706 -0.211406 0.060298 -0.242770 0.272208 0.281575 0.301059 0.235588 0.287993 0.243518 0.244833 0.233489 0.259467 0.382060 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 Cl O O O O N C C C C C C C C C C C C C C C -0.060144 -0.026221 -0.239569 -0.198905 -0.203233 0.023237 0.305209 0.188269 0.375110 -0.062425 0.170030 -0.012143 -0.065682 -0.136823 -0.085545 0.001013 0.035448 -0.106706 0.022083 0.060298 0.016697 0.00000 -8.11683837e-01 -1.93477562e+00 -8.08156956e-01 3.13818138e+02 -8.00848956e+00 2.22896625e+02 9.80074205e+00 1.57551161e+01 9.98983656e+01 -7.9755 -4.5945 -1.1456 -0.0021 -0.0015 0.0011 17.4189 26.3202 37.3880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3198 26.2820 37.3837 40.5273 63.7949 67.1413 99.8205 132.5919 160.9558 179.0600 200.4091 223.1171 247.8764 274.0316 289.4038 355.2868 377.9893 390.3207 402.9922 428.8207 438.5861 447.2264 492.4645 507.6146 549.9170 565.3027 599.3026 625.3048 644.6557 654.0094 666.1834 688.7634 698.5945 718.3501 750.6213 761.2398 780.0829 784.4547 792.0058 839.2665 869.7774 894.0054 904.8252 919.1602 973.3946 976.5677 979.7206 990.7243 1001.1050 1039.0429 1049.3792 1064.3232 1079.3582 1096.2590 1137.1140 1173.0850 1183.2650 1200.5732 1209.0255 1248.6385 1275.2600 1294.2027 1303.1206 1341.8409 1360.3628 1373.9511 1386.1332 1419.6517 1430.9283 1461.4223 1471.6020 1565.4902 1568.4449 1600.0271 1604.7615 1611.7415 1626.6775 3117.7735 3140.8698 3146.9920 3159.9995 3162.0703 3165.7485 3177.5199 3187.0316 3202.8114 3510.1520 9.6104 10.4778 10.0127 9.1268 7.8239 7.5561 5.4360 9.1688 5.1993 5.8493 5.8959 5.8682 8.9809 6.3855 6.7160 8.4407 6.7836 5.6268 6.2307 3.6669 3.9335 3.7154 5.6929 3.6780 5.1897 5.0321 3.6158 1.5752 5.3694 6.6670 5.4001 3.8796 2.5576 4.8201 5.4104 5.9275 3.0385 2.0722 1.5704 4.2989 1.3817 1.4467 1.3733 1.5360 1.5407 1.4281 3.9376 4.8757 1.3438 3.0527 2.8348 2.5960 2.0471 1.6244 2.0555 1.1896 1.1038 3.4528 2.7473 2.3039 1.8119 1.6544 1.4023 2.8298 4.6655 6.1637 3.8868 2.8829 2.5116 2.4193 2.5836 6.2113 6.2393 6.8904 6.6976 8.4860 8.0314 1.0871 1.0869 1.0876 1.0934 1.0934 1.0934 1.0984 1.0960 1.0955 1.0640 0.0017 0.0043 0.0082 0.0088 0.0188 0.0201 0.0319 0.0950 0.0794 0.1105 0.1395 0.1721 0.3251 0.2825 0.3314 0.6277 0.5710 0.5051 0.5962 0.3973 0.4458 0.4378 0.8135 0.5584 0.9247 0.9475 0.7652 0.3629 1.3147 1.6802 1.4120 1.0844 0.7354 1.4655 1.7961 2.0238 1.0894 0.7513 0.5804 1.7840 0.6158 0.6812 0.6625 0.7646 0.8601 0.8024 2.2268 2.8197 0.7935 1.9418 1.8392 1.7326 1.4051 1.1502 1.5659 0.9646 0.9105 2.9322 2.3661 2.1164 1.7361 1.6326 1.4030 3.0020 5.0869 6.8555 4.4000 3.4233 3.0299 3.0443 3.2965 8.9688 9.0432 10.3932 10.1623 12.9881 12.5211 6.2259 6.3173 6.3460 6.4326 6.4411 6.4561 6.5339 6.5589 6.6211 7.7241 0.8233 1.7673 0.3275 0.4859 0.7535 2.5005 0.3981 2.7672 1.2099 0.5825 0.3608 1.2191 0.6451 3.0168 3.8352 0.7145 2.4814 0.6646 5.6165 1.7847 7.0386 3.0315 14.4583 17.0903 5.2331 31.8060 29.7041 86.5220 6.4272 9.4792 19.8452 15.9484 56.0829 25.2242 10.7697 14.2273 8.2649 34.0679 49.4603 12.2930 9.7536 4.0815 7.8922 6.7194 2.4427 3.6142 17.6404 22.2889 0.7306 2.4081 286.2677 89.0252 12.6110 4.7964 10.4334 23.6226 0.6152 144.0887 58.8798 20.7707 10.2738 10.0589 3.2877 261.5633 72.1909 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