Gaussian 09 GINC-KIMIK2077 CBGUSER 000213435 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.64039999999983 0 1 AuxInfo=1/0/N:8,9,14,15,5,12,13,19,20,17,18,6,7,21,16,10,11,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41ClOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s4;s4;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s16;s17;s18;s1s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29572.inp" -scrdir="/scratch/" chk=000213435.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 000213435 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 35 16 16 14 12 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 7 10 11 16 6 8 9 6 7 22 23 24 25 26 27 28 29 30 31 32 33 11 12 13 14 34 15 35 15 36 37 17 18 19 38 20 39 21 40 21 41 1.7262 1.4683 1.3659 1.4016 1.3889 1.5008 1.4945 1.4952 1.5386 1.5237 1.1089 1.1118 1.1136 1.1108 1.1029 1.102 1.1018 1.1009 1.1012 1.1018 1.1012 1.1008 1.4222 1.3991 1.3918 1.4013 1.0856 1.4017 1.0901 1.3954 1.0905 1.0881 1.4015 1.4089 1.3969 1.0878 1.3915 1.0888 1.3964 1.0905 1.4012 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 11 6 6 8 6 6 6 7 7 22 4 4 4 5 5 24 2 2 2 5 5 26 4 4 4 28 28 29 4 4 4 31 31 32 2 2 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 16 8 9 9 7 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 12 12 10 13 13 14 34 34 15 35 35 15 36 36 14 37 37 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 118.2981 117.7787 110.9405 110.0569 109.7276 111.6819 110.021 109.6857 110.1144 109.4435 105.7187 109.1542 113.3388 108.6159 109.3859 109.5039 106.769 102.8177 108.0122 108.7683 112.5221 113.4822 110.7493 109.2343 114.7097 108.8479 108.1044 107.2527 108.4394 108.8613 114.8691 109.1799 108.0432 106.9611 108.6384 114.3427 126.4157 119.241 121.5624 116.9826 121.1312 119.2616 121.0487 119.6844 119.017 119.6613 121.3199 121.1436 119.0798 119.7765 120.2027 119.5395 120.2577 124.456 113.0752 122.413 118.5068 120.7931 120.6998 118.5369 119.6707 121.7915 119.1657 120.305 120.5293 119.1152 120.5044 120.3803 118.9502 118.8007 122.2482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 10 10 10 7 7 16 16 11 11 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 2 2 12 12 2 2 11 11 3 3 10 10 10 10 34 34 11 11 35 35 12 12 36 36 3 3 18 18 3 3 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 41 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 10 10 11 11 16 16 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 26 27 11 12 10 13 17 18 5 24 25 5 24 25 28 29 30 28 29 30 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 2 26 27 2 26 27 2 26 27 3 13 3 13 14 34 14 34 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 1 20 1 20 1 19 1 19 174.6545 -66.1986 54.0631 -171.4977 8.7746 65.7449 -120.7212 20.2105 -162.4553 -75.831 46.3478 164.8316 162.5367 -75.2846 43.1993 58.9267 -62.5965 175.736 -179.2483 59.2285 -62.439 -177.8519 60.8753 -61.4141 59.7963 -61.4765 176.234 -178.849 56.6227 -60.0638 -56.2501 179.2216 62.5352 59.6374 -64.8909 178.4226 -70.9674 173.0787 46.3296 166.4871 50.5331 -76.2159 50.6862 -65.2678 167.9832 -6.062 -179.3291 173.6869 0.4198 179.1384 -0.023 -0.5774 -179.7387 -173.5039 6.0128 0.0597 179.5764 0.2701 -179.6066 179.443 -0.4337 -0.3758 179.655 -179.8841 0.1466 0.2146 -179.8163 -179.9095 0.0595 178.0034 -2.1975 0.9087 -179.2922 -178.2142 2.1165 -0.8179 179.5128 0.0133 -179.9846 -179.7861 0.2161 -0.1927 179.9574 179.4692 -0.3807 178.6385 -1.0286 -1.3636 178.9693 -178.5474 1.1201 1.3027 -179.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 246 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12988 LenP2D= 41148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.04D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00379 0.00432 0.00438 0.00625 0.00750 0.01098 0.01910 0.01962 0.02027 0.02051 0.02064 0.02076 0.02088 0.02096 0.02101 0.02112 0.02119 0.02121 0.02124 0.02127 0.02132 0.02151 0.02164 0.02174 0.02351 0.02418 0.03470 0.04366 0.04678 0.04877 0.05384 0.05724 0.06639 0.06916 0.06949 0.07237 0.07291 0.08376 0.09299 0.11220 0.12167 0.12858 0.13629 0.15545 0.15760 0.15984 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16031 0.16063 0.16123 0.16285 0.17415 0.18572 0.21002 0.21978 0.22001 0.22162 0.22577 0.23349 0.23627 0.24127 0.24223 0.24788 0.25008 0.25095 0.25642 0.28002 0.28690 0.29884 0.30507 0.32218 0.32494 0.32506 0.32717 0.32752 0.33210 0.33342 0.33389 0.33468 0.33497 0.33515 0.33556 0.33604 0.33703 0.33791 0.34723 0.34753 0.34785 0.34815 0.34971 0.35044 0.35161 0.35411 0.36429 0.38890 0.41338 0.41923 0.42074 0.44105 0.45011 0.45136 0.45484 0.45576 0.45942 0.46118 0.46572 0.47636 0.50783 0.58980 0.66033 RFO step: Lambda=-8.16550621D-08. 1 2 0.00122386 0.00000075 0.00000024 0.00000005 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.45517 2.79796 2.63525 2.68257 2.67114 2.80745 2.79609 2.79900 2.91524 2.89064 2.09247 2.08853 2.11192 2.09509 2.09565 2.09838 2.08466 2.11738 2.08748 2.08787 2.11537 2.08795 2.69774 2.67602 2.65493 2.67350 2.06712 2.67448 2.06804 2.66699 2.06989 2.06813 2.67120 2.66982 2.66920 2.06782 2.66590 2.06647 2.65962 2.06695 2.66338 2.06686 2.06750 2.09035 1.96717 1.94009 1.93528 1.96578 1.89921 1.93631 1.89792 1.88744 1.87469 1.96881 1.95103 1.87246 1.90714 1.89185 1.86863 1.86599 1.90364 1.90685 1.94062 1.94348 1.90247 1.93077 1.96902 1.90783 1.88694 1.87835 1.88829 1.91147 1.97856 1.91424 1.88465 1.88454 1.88789 2.02213 2.18612 2.07490 2.10822 2.06295 2.10702 2.09647 2.09949 2.08713 2.09622 2.06467 2.12228 2.10522 2.08156 2.09639 2.08632 2.09333 2.10353 2.15269 2.01971 2.10979 2.08512 2.10292 2.09514 2.08960 2.08022 2.11331 2.08026 2.10020 2.10272 2.07671 2.10263 2.10384 2.07889 2.07946 2.12475 3.12873 -1.05445 1.02351 -3.13430 0.01585 1.11720 -2.13083 0.36412 -2.82525 -1.20039 0.95710 3.00065 2.89773 -1.22795 0.81560 1.07493 -1.04124 3.14027 -3.02058 1.14644 -0.95524 -3.07699 1.10028 -1.01177 1.00338 -1.10253 3.06861 -3.07392 1.02768 -1.00305 -0.96812 3.13347 1.10274 1.09072 -1.09087 -3.12160 -1.14850 3.05851 0.93320 3.02815 0.95197 -1.17334 0.99763 -1.07855 3.07932 -0.07749 -3.10994 3.05613 0.02367 3.11616 -0.00986 -0.01664 3.14053 -3.04969 0.08637 -0.01446 3.12160 0.00058 -3.13510 3.12671 -0.00897 -0.00195 3.14090 -3.13781 0.00504 0.00890 -3.13396 -3.13866 0.00167 3.10748 -0.03652 0.01605 -3.12796 -3.11147 0.04212 -0.01639 3.13720 -0.00336 3.13648 3.14064 -0.00271 0.00399 -3.13398 3.13335 -0.00463 3.11813 -0.00904 -0.02170 3.13430 -3.11845 0.00873 0.01953 -3.13648 0.00005 0.00002 0.00007 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00007 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00006 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00003 0.00006 0.00001 -0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00005 0.00003 0.00003 0.00005 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 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-0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00010 0.00008 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00005 -0.00006 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00033 -0.00022 -0.00027 -0.00021 -0.00010 -0.00076 -0.00073 0.00077 0.00025 0.00027 0.00020 0.00022 0.00005 -0.00002 0.00001 0.00025 0.00025 0.00028 0.00054 0.00054 0.00057 0.00032 0.00026 0.00033 0.00015 0.00009 0.00017 0.00034 0.00037 0.00040 0.00028 0.00031 0.00034 0.00013 0.00016 0.00018 0.00018 0.00010 0.00011 0.00016 0.00008 0.00009 0.00033 0.00025 0.00026 0.00013 0.00010 0.00003 0.00000 -0.00013 -0.00020 -0.00002 -0.00009 0.00000 -0.00004 0.00005 0.00001 -0.00002 -0.00004 0.00004 0.00003 -0.00010 -0.00008 -0.00004 -0.00003 0.00008 0.00006 0.00009 0.00007 -0.00058 -0.00053 -0.00004 0.00001 0.00062 0.00049 0.00011 -0.00001 -0.00008 0.00001 -0.00013 -0.00004 -0.00006 -0.00007 0.00007 0.00005 0.00022 0.00013 0.00012 0.00004 -0.00015 -0.00006 -0.00013 -0.00005 0.00018 0.00006 0.00018 -0.00002 -0.00005 -0.00009 -0.00006 -0.00012 -0.00004 -0.00011 0.00005 -0.00003 -0.00003 -0.00002 0.00004 0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00010 0.00004 0.00014 -0.00007 -0.00001 -0.00010 0.00000 0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00005 -0.00001 0.00002 -0.00001 -0.00008 -0.00001 -0.00019 0.00009 0.00002 0.00025 0.00010 0.00007 0.00004 0.00003 -0.00011 0.00015 -0.00020 -0.00011 0.00006 0.00008 -0.00002 0.00006 -0.00006 0.00010 0.00000 -0.00008 0.00009 -0.00007 -0.00004 0.00012 0.00002 -0.00005 -0.00006 0.00000 -0.00003 0.00002 0.00016 -0.00005 -0.00005 0.00003 -0.00013 0.00005 -0.00003 -0.00002 0.00020 -0.00016 -0.00004 0.00005 -0.00003 -0.00002 0.00006 -0.00020 0.00014 -0.00001 -0.00003 0.00004 -0.00004 0.00004 0.00000 -0.00004 0.00005 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00006 -0.00009 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00004 0.00006 -0.00061 -0.00044 -0.00054 -0.00018 -0.00009 -0.00053 -0.00057 0.00053 0.00023 0.00017 0.00011 0.00012 -0.00017 -0.00023 -0.00022 0.00052 0.00050 0.00056 0.00094 0.00092 0.00098 0.00050 0.00043 0.00052 0.00021 0.00014 0.00023 0.00050 0.00052 0.00057 0.00044 0.00046 0.00050 0.00024 0.00026 0.00030 0.00017 0.00006 0.00010 0.00015 0.00003 0.00007 0.00036 0.00024 0.00028 -0.00003 0.00001 -0.00012 -0.00008 -0.00006 -0.00019 0.00004 -0.00009 0.00009 0.00000 0.00008 -0.00002 0.00001 -0.00008 0.00014 0.00005 -0.00003 -0.00012 0.00007 -0.00002 -0.00001 0.00008 0.00008 0.00017 -0.00038 -0.00038 -0.00007 -0.00007 0.00041 0.00036 0.00012 0.00007 -0.00004 -0.00004 -0.00004 -0.00004 -0.00006 -0.00002 0.00000 0.00004 0.00018 0.00011 0.00018 0.00011 -0.00013 -0.00006 -0.00016 -0.00009 3.45535 2.79801 2.63542 2.68254 2.67109 2.80736 2.79603 2.79889 2.91520 2.89053 2.09252 2.08850 2.11189 2.09507 2.09568 2.09839 2.08470 2.11737 2.08744 2.08788 2.11539 2.08792 2.69764 2.67606 2.65508 2.67343 2.06711 2.67439 2.06804 2.66705 2.06988 2.06812 2.67123 2.66980 2.66921 2.06782 2.66596 2.06645 2.65963 2.06693 2.66331 2.06685 2.06731 2.09044 1.96719 1.94034 1.93538 1.96585 1.89925 1.93633 1.89781 1.88759 1.87449 1.96870 1.95109 1.87254 1.90712 1.89191 1.86858 1.86609 1.90364 1.90678 1.94071 1.94341 1.90243 1.93089 1.96904 1.90778 1.88687 1.87835 1.88826 1.91150 1.97872 1.91419 1.88461 1.88458 1.88776 2.02218 2.18609 2.07488 2.10842 2.06279 2.10698 2.09652 2.09945 2.08711 2.09628 2.06447 2.12242 2.10521 2.08153 2.09643 2.08628 2.09337 2.10353 2.15264 2.01976 2.10977 2.08512 2.10290 2.09516 2.08963 2.08027 2.11322 2.08023 2.10022 2.10273 2.07666 2.10265 2.10387 2.07887 2.07943 2.12481 3.12812 -1.05489 1.02298 -3.13448 0.01576 1.11667 -2.13140 0.36465 -2.82502 -1.20022 0.95721 3.00077 2.89757 -1.22819 0.81537 1.07546 -1.04073 3.14083 -3.01964 1.14736 -0.95426 -3.07650 1.10070 -1.01125 1.00359 -1.10239 3.06884 -3.07342 1.02820 -1.00248 -0.96769 3.13393 1.10325 1.09096 -1.09061 -3.12130 -1.14833 3.05857 0.93329 3.02830 0.95201 -1.17327 0.99798 -1.07831 3.07960 -0.07752 -3.10994 3.05601 0.02359 3.11611 -0.01005 -0.01660 3.14043 -3.04959 0.08637 -0.01438 3.12158 0.00059 -3.13518 3.12685 -0.00892 -0.00198 3.14078 -3.13774 0.00501 0.00888 -3.13388 -3.13858 0.00184 3.10710 -0.03690 0.01598 -3.12803 -3.11106 0.04248 -0.01627 3.13727 -0.00340 3.13644 3.14059 -0.00275 0.00394 -3.13401 3.13335 -0.00459 3.11831 -0.00893 -0.02153 3.13441 -3.11858 0.00867 0.01936 -3.13658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000015 0.004483 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.916018e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 7 10 11 16 6 8 9 6 7 22 23 24 25 26 27 28 29 30 31 32 33 11 12 13 14 34 15 35 15 36 37 17 18 19 38 20 39 21 40 21 41 1.8284 1.4806 1.3945 1.4196 1.4135 1.4856 1.4796 1.4812 1.5427 1.5297 1.1073 1.1052 1.1176 1.1087 1.109 1.1104 1.1032 1.1205 1.1046 1.1049 1.1194 1.1049 1.4276 1.4161 1.4049 1.4148 1.0939 1.4153 1.0944 1.4113 1.0953 1.0944 1.4135 1.4128 1.4125 1.0942 1.4107 1.0935 1.4074 1.0938 1.4094 1.0937 -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 = 0.0001|-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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 7 11 6 6 8 6 6 6 7 7 22 4 4 4 5 5 24 2 2 2 5 5 26 4 4 4 28 28 29 4 4 4 31 31 32 2 2 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14 3 3 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 16 8 9 9 7 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 11 12 12 10 13 13 14 34 34 15 35 35 15 36 36 14 37 37 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 118.459 119.7685 112.7108 111.1591 110.8832 112.6309 108.8169 110.9423 108.7428 108.1425 107.4116 112.8046 111.786 107.2842 109.2713 108.3952 107.0648 106.9135 109.0703 109.2546 111.1893 111.353 109.0034 110.625 112.8167 109.3104 108.1136 107.6218 108.191 109.5193 113.3632 109.6779 107.9828 107.9764 108.1683 115.8595 125.2557 118.8831 120.7924 118.1983 120.7233 120.1187 120.2917 119.5836 120.1046 118.297 121.5976 120.6202 119.2647 120.1142 119.5375 119.9392 120.5233 123.3399 115.7208 120.882 119.4687 120.4885 120.0426 119.7252 119.1875 121.0836 119.19 120.3328 120.4771 118.9867 120.4716 120.5414 119.1114 119.1446 121.739 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 10 7 7 16 16 11 11 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 2 2 12 12 2 2 11 11 3 3 10 10 10 10 34 34 11 11 35 35 12 12 36 36 3 3 18 18 3 3 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 10 10 11 11 16 16 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 26 27 11 12 10 13 17 18 5 24 25 5 24 25 28 29 30 28 29 30 31 32 33 31 32 33 4 24 25 4 24 25 4 24 25 2 26 27 2 26 27 2 26 27 3 13 3 13 14 34 14 34 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 1 20 1 20 1 19 1 179.2629 -60.4157 58.6429 -179.582 0.9082 64.011 -122.0876 20.8628 -161.8749 -68.7775 54.838 171.9247 166.0279 -70.3565 46.7302 61.5891 -59.6585 179.9243 -173.0664 65.686 -54.7313 -176.2987 63.0411 -57.9701 57.4897 -63.1705 175.8183 -176.1227 58.8815 -57.4706 -55.4694 179.5348 63.1826 62.4936 -62.5022 -178.8544 -65.8039 175.2397 53.4683 173.5003 54.544 -67.2274 57.1598 -61.7965 176.432 -4.4396 -178.1866 175.1033 1.3563 178.543 -0.5648 -0.9532 179.939 -174.7342 4.9485 -0.8284 178.8543 0.0333 -179.628 179.1474 -0.5138 -0.1114 179.9605 -179.7835 0.2885 0.5097 -179.5627 -179.8319 0.0957 178.0457 -2.0926 0.9196 -179.2187 -178.2744 2.4132 -0.9392 179.7484 -0.1925 179.7071 179.9452 -0.1552 0.2288 -179.5641 179.5278 -0.265 178.6559 -0.5182 -1.2436 179.5823 -178.6738 0.5001 1.1189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.75280 0.53356 0.89135 0.91081 0.81980 0.16707 -0.02647 0.19842 1.17435 0.81416 0.75230 0.51538 0.87660 0.93547 0.81986 0.07562 0.10444 0.16167 1.17443 0.81399 0.77990 0.28362 0.78183 0.81496 0.94868 -0.04413 0.14567 -0.09662 1.17429 0.81408 0.75068 0.50454 0.92151 0.81362 0.91732 0.09717 0.24678 0.09523 1.17432 0.81407 0.75078 0.54783 0.90370 0.79456 0.94219 0.05736 0.21333 0.18873 1.17435 0.81404 0.75171 0.51321 0.89789 0.79071 0.94122 -0.01200 0.19663 0.12918 1.17436 0.81406 0.75327 0.50625 0.92250 0.79211 0.91508 0.08849 0.22633 0.00223 1.17434 0.81401 0.75076 0.60774 0.80365 0.85685 0.94723 -0.01927 0.22535 0.01794 0.50834 0.27601 0.50951 0.27114 0.51126 0.25399 0.51556 0.29234 0.51756 0.26052 0.51658 0.27542 0.51664 0.26456 0.51665 0.25375 0.51485 0.26260 0.51484 0.26427 0.51473 0.27002 0.51595 0.26189 0.51926 0.22286 0.51343 0.22343 0.51812 0.25364 0.51849 0.24765 0.51425 0.21982 0.51284 0.22127 0.51384 0.23163 0.51422 0.22118 2.2038 0.0493 1.4306 2.6279 -129.5129 -133.8541 -126.2805 0.2184 8.1529 1.3050 0.3696 -3.9716 3.6020 0.2184 8.1529 1.3050 146.3645 133.2666 3.3102 55.7446 13.5973 17.6292 10.7566 14.4324 2.2155 0.0116 -5493.8225 -3546.8611 -749.7169 -705.4514 6.9863 -706.6972 101.3390 -130.8204 81.8035 -1371.9617 -1003.1529 -698.7113 60.6464 -36.7113 -271.0612 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 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:8,9,14,15,5,12,13,19,20,17,18,6,7,21,16,10,11,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41ClOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s4;s4;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s16;s17;s18;s1s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.447409 0.000000 6.033244 2.764420 0.000000 5.217365 4.351290 6.123098 0.000000 6.586296 2.418653 4.886590 2.522614 0.000000 5.242736 2.983919 4.987718 1.485637 1.542680 0.000000 7.111006 1.480614 4.244193 3.880161 1.529658 2.556514 0.000000 5.251016 4.701458 6.054445 1.479628 3.086763 2.468556 4.495631 0.000000 4.486816 5.334199 6.827676 1.481169 3.820709 2.447354 4.984935 2.438359 0.000000 7.150335 1.394512 2.475481 5.690075 3.733898 4.272129 2.470768 6.070753 6.565535 0.000000 6.906958 2.391501 1.419554 6.442750 4.797816 5.109826 3.755299 6.631457 7.202660 1.427584 0.000000 8.336299 2.495941 3.754118 6.574840 4.419148 5.118607 2.921153 7.126494 7.450094 1.416086 2.448722 0.000000 7.912227 3.693941 2.423580 7.816656 6.111735 6.452788 4.930956 8.035133 8.526674 2.461944 1.404929 2.829686 0.000000 9.183123 3.764425 4.231935 7.930392 5.825297 6.463456 4.335049 8.453140 8.739671 2.453047 2.815755 1.414757 2.442173 0.000000 9.003513 4.235045 3.724830 8.481521 6.550695 7.041864 5.170181 8.857711 9.225767 2.844202 2.443661 2.455060 1.415276 1.411312 0.000000 4.622408 2.967033 1.413504 5.324150 4.650581 4.320515 4.326927 5.292468 5.798493 3.134576 2.450635 4.478139 3.522796 5.139158 4.763179 0.000000 4.114116 3.226200 2.488443 5.194444 4.747149 4.118461 4.367765 5.508183 5.394937 3.342581 2.928411 4.480141 3.865994 5.136062 4.891039 1.413538 0.000000 4.112713 3.844208 2.393192 5.215513 5.010186 4.562650 5.074486 4.834273 5.646079 4.310527 3.685165 5.710667 4.745958 6.443495 6.049021 1.412808 2.458492 0.000000 2.797805 4.231475 3.759547 4.915840 5.167981 4.143836 5.130550 5.265493 4.743849 4.611143 4.331120 5.714783 5.263705 6.445099 6.260492 2.440828 1.412482 2.833681 0.000000 2.799905 4.720109 3.697440 4.939334 5.411115 4.586876 5.744671 4.556504 5.029539 5.354889 4.875116 6.723398 5.940345 7.528860 7.201796 2.441867 2.837933 1.410734 2.460520 0.000000 1.828398 4.860751 4.205246 4.773716 5.467506 4.368855 5.749563 4.780770 4.535702 5.456092 5.111185 6.703464 6.133372 7.508263 7.270641 2.794277 2.432071 2.429744 1.407409 1.409400 0.000000 7.392982 3.379737 5.958579 2.734158 1.107288 2.169766 2.157413 3.437574 4.024460 4.590454 5.769287 5.037234 7.028520 6.448748 7.325098 5.752247 5.779437 6.096238 6.127076 6.427216 6.426190 0.000000 6.722083 2.609031 4.707167 2.820118 1.105204 2.195484 2.148060 2.813952 4.238325 3.943267 4.827903 4.790341 6.170786 6.148002 6.740100 4.570595 4.980098 4.703802 5.454059 5.203029 5.539692 1.783242 0.000000 4.433881 2.627030 4.095820 2.165301 2.183318 1.117581 2.795969 2.723534 2.819699 3.830329 4.401185 4.889694 5.753017 6.136543 6.507809 3.273028 3.093995 3.503271 3.130245 3.537001 3.340093 3.093496 2.548144 0.000000 5.452899 3.370072 5.480737 2.101193 2.165287 1.108673 2.767456 3.396932 2.558335 4.466183 5.398444 5.095121 6.643180 6.402133 7.082687 4.794335 4.279148 5.242530 4.229994 5.204129 4.707451 2.504296 3.094595 1.790345 0.000000 8.162859 2.120136 4.718875 4.701768 2.189967 3.521675 1.108969 5.187603 5.919128 2.760473 4.090880 2.871756 5.120992 4.219196 5.178633 5.073061 5.274675 5.813152 6.151683 6.619292 6.750344 2.477480 2.513900 3.831864 3.765164 0.000000 7.200958 2.123575 4.752310 4.158184 2.193126 2.780749 1.110413 5.064281 5.028279 2.751571 4.082519 2.861485 5.121649 4.217563 5.182377 4.729563 4.439624 5.629956 5.122270 6.183424 5.939683 2.563704 3.087152 3.089602 2.530314 1.806872 0.000000 6.144019 4.458132 5.941773 2.134519 2.767653 2.749545 4.178378 1.103153 3.399919 5.832719 6.458353 6.842866 7.854281 8.179445 8.627489 5.421609 5.835078 5.010483 5.841822 5.018429 5.438053 3.056502 2.177820 3.085146 3.771569 4.668264 4.923711 0.000000 4.415050 4.583790 5.427948 2.174982 3.536388 2.775514 4.732443 1.120470 2.787241 5.869118 6.196797 7.066485 7.578910 8.308441 8.538589 4.549650 4.856346 3.899909 4.550990 3.513240 3.876440 4.154991 3.182756 2.556371 3.733583 5.500822 5.331353 1.800273 0.000000 5.608358 5.802214 7.098041 2.119088 4.060572 3.416348 5.525021 1.104647 2.639416 7.174228 7.723939 8.213430 9.126331 9.549350 9.961555 6.283432 6.472615 5.701133 6.080338 5.252173 5.455696 4.218206 3.792668 3.740416 4.207890 6.175884 6.049687 1.781855 1.802359 0.000000 4.960620 6.317205 7.769501 2.123237 4.623264 3.402834 5.914519 2.664930 1.104854 7.591446 8.218489 8.487319 9.561967 9.797617 10.287661 6.727000 6.399924 6.415885 5.672960 5.692667 5.282634 4.681805 4.915688 3.822021 3.578012 6.778061 6.011662 3.648097 3.126490 2.384648 0.000000 3.368132 5.320009 6.380002 2.182185 4.273040 2.782587 5.273600 2.774811 1.119404 6.460938 6.892103 7.460924 8.179843 8.665903 8.992489 5.206327 4.747576 4.966120 3.901540 4.167172 3.553952 4.717378 4.612411 2.698119 2.947016 6.286947 5.331149 3.810151 2.657845 3.063034 1.799286 0.000000 4.954701 5.516247 7.208144 2.125277 4.029612 2.680033 5.013747 3.395559 1.104895 6.652780 7.397771 7.371067 8.658702 8.638608 9.223543 6.211274 5.598035 6.277622 4.957777 5.716097 5.021628 4.098348 4.688049 3.189246 2.309833 5.958972 4.817636 4.235049 3.804256 3.640541 1.787457 1.801435 0.000000 8.759267 2.779599 4.650783 6.388777 4.128792 4.968603 2.607368 7.068406 7.307165 2.182776 3.446403 1.093871 3.923456 2.173967 3.440747 5.236008 5.145712 6.399122 6.248776 7.315992 7.229753 4.527140 4.637047 4.981124 4.836634 2.372879 2.362704 6.749002 7.179012 8.116263 8.313021 7.474383 7.133752 0.000000 7.989411 4.542486 2.612078 8.479228 6.946844 7.182717 5.876326 8.585222 9.122702 3.440607 2.151541 3.923646 1.094359 3.445547 2.196278 3.678364 4.132578 4.754586 5.463503 5.948085 6.225232 7.917966 6.920858 6.375198 7.428911 6.108359 6.113132 8.441674 8.010018 9.651754 10.135552 8.667826 9.320595 5.017457 0.000000 10.139810 4.659738 5.326991 8.684220 6.511941 7.217391 4.985533 9.292914 9.492799 3.440065 3.911078 2.171718 3.437354 1.095336 2.177788 6.214688 6.129474 7.527168 7.392994 8.587767 8.508491 7.002087 6.903998 7.000215 7.057607 4.738906 4.738945 8.995591 9.228738 10.375849 10.547474 9.489054 9.303769 2.490262 4.358854 0.000000 9.845501 5.328970 4.599282 9.564797 7.640084 8.122451 6.243535 9.938621 10.277407 3.938587 3.433707 3.448263 2.178707 2.181385 1.094405 5.652330 5.758615 6.915391 7.102056 8.068680 8.129212 8.396983 7.824475 7.571603 8.132399 6.205541 6.213565 9.709693 9.592356 11.041709 11.345932 10.013289 10.253710 4.345142 2.534918 2.516712 0.000000 4.974862 3.185709 2.756147 5.686425 4.927322 4.442435 4.247627 6.195378 5.910605 2.954750 2.647458 3.832697 3.373541 4.357756 4.174736 2.182888 1.094244 3.450032 2.177169 3.932165 3.426322 5.891394 5.316407 3.574086 4.390906 5.097934 4.111688 6.466290 5.679486 7.195136 6.973262 5.374537 5.932126 4.513340 3.779974 5.283766 5.011615 0.000000 4.985659 4.207721 2.579721 5.716129 5.353705 5.144367 5.444699 5.101668 6.312293 4.650712 3.960676 6.050448 4.958013 6.743735 6.290837 2.167643 3.440486 1.093528 3.926986 2.186071 3.431134 6.417534 4.835410 4.181081 5.950285 6.025058 6.156383 5.091786 4.176487 5.929693 7.001571 5.716423 7.032282 6.758650 4.887398 7.832287 7.124945 4.341438 0.000000 2.926026 4.845146 4.660624 5.224751 5.628350 4.482183 5.560287 5.804881 4.813597 5.165064 5.012585 6.089673 5.838778 6.780128 6.679082 3.436027 2.179892 3.927429 1.093782 3.448827 2.176856 6.484199 6.085427 3.627861 4.303968 6.618000 5.339511 6.474077 5.207246 6.555102 5.743323 3.981424 4.811604 6.536787 6.084479 7.637246 7.474820 2.512696 5.020764 0.000000 2.929886 5.585016 4.571759 5.261945 6.016920 5.187329 6.534572 4.623063 5.299818 6.306067 5.828537 7.696846 6.891090 8.527814 8.185361 3.437156 3.931638 2.179758 3.448920 1.093736 2.179298 6.977014 5.681978 4.235716 5.894660 7.370883 7.049295 5.107949 3.509020 5.134649 5.776064 4.430252 6.118604 8.264102 6.840758 9.594664 9.043564 5.025873 2.529967 4.348033 0.000000 0.3724941 0.1893511 0.1413867 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 72890 LenC2= 12866 LenP2D= 40342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1323.43134966381 -1323.53149705086 -0.100147387041 -1323.74270821552 -0.211211164661 -1323.74587803488 -0.003169819363 -1323.77830371808 -0.032425683199 -1323.78018470321 -0.001880985136 -1323.78031373797 -0.000129034759 -1323.78033429228 -0.000020554302 -1323.78033793006 -0.000003637786 -1323.78045922077 -0.000121290712 -1323.78046480342 -0.000005582645 -1323.78046438232 0.000000421096 -1323.78046490847 -0.000000526150 -1323.78046491559 -0.000000007120 -1323.78046491601 -0.000000000422 -1323.78046491605 -0.000000000040 -1323.78046491603 0.000000000022 -1323.78046492 17 1.319006421379e+03 -6.771751913572e+03 2.295495416605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. 8.67055743e-01 1.93877365e-02 5.62845167e-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 33 34 35 36 37 38 39 40 41 17 8 8 7 6 6 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 1 1 1 1 1 1 1 1 1 1 -0.043649569 -0.014164302 0.012726018 -0.005636760 -0.006236400 -0.002750519 0.007349024 0.000798474 -0.002702850 -0.009479636 0.014463765 0.003529853 0.003223441 -0.008378660 0.002393554 0.001137868 -0.009005353 -0.003175211 -0.003860843 -0.001454329 -0.013213046 0.007120021 -0.012583265 0.002706590 0.006248194 -0.011744092 -0.002448900 -0.005290387 0.012183580 -0.005043082 0.007087648 0.006190441 -0.001969860 0.002373227 -0.003543669 0.003224304 0.001016584 0.003809600 -0.000830488 0.010038189 -0.000094534 0.006663201 0.004712883 0.011535530 0.001534563 -0.005279557 -0.001650848 -0.012999572 0.005762094 0.002800938 0.000454919 0.002143824 0.002145121 0.001785066 -0.001693013 0.001044806 0.005830070 -0.005727468 -0.002092729 -0.005281846 0.020671160 0.009650416 -0.006437065 -0.002066107 0.001260375 0.002501226 0.003563287 0.002553644 0.004512943 -0.001449512 -0.002273586 -0.000508828 -0.000538573 -0.002400040 -0.001732671 0.003420357 -0.003506872 0.001812983 0.000706718 -0.002584027 0.004803067 0.000018802 0.000065496 -0.001606206 -0.003281352 0.007925418 0.001680574 -0.001938190 -0.001810055 -0.000379369 -0.001971955 -0.001311063 -0.001337963 -0.002710459 0.007760898 -0.001064381 0.001519982 0.000129715 0.002806864 0.001724347 -0.004959119 0.002023200 -0.001882786 0.001027042 -0.001925573 0.002962777 0.000232111 0.001768711 0.002391996 0.003818839 0.001008968 0.002679914 0.001538695 0.002646640 0.001719621 0.000332926 -0.002161235 -0.001072944 -0.000538325 0.002122622 -0.002062849 -0.000936561 -0.000967272 0.043649569 0.006660881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1323.79510158371 -1323.79512631454 -0.000024730836 -1323.79512626579 0.000000048757 -1323.79512641245 -0.000000146660 -1323.79512641711 -0.000000004657 -1323.79512642132 -0.000000004214 -1323.79512642152 -0.000000000202 -1323.79512642151 0.000000000012 -1323.79512642152 -0.000000000009 -1323.79512642 9 1.318142477065e+03 -6.669268532906e+03 2.244775842593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700497 -18.804922 -18.799317 -13.982654 -9.976304 -9.975359 -9.970578 -9.963597 -9.962601 -9.923718 -9.923319 -9.918402 -9.917212 -9.916503 -9.916330 -9.915786 -9.911799 -9.911493 -9.901722 -9.900990 -9.899553 -9.179472 -7.005168 -6.991530 -6.991237 -0.991861 -0.971739 -0.827246 -0.808709 -0.785912 -0.758908 -0.722077 -0.698282 -0.691747 -0.676980 -0.656473 -0.628163 -0.626701 -0.580787 -0.574299 -0.563347 -0.540585 -0.532460 -0.511227 -0.504680 -0.480461 -0.448073 -0.440434 -0.435946 -0.432232 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2.871847 3.374799 2.967308 3.036733 3.694380 5.493269 5.461039 16.515806 16.515876 16.579977 34.858938 57.406231 57.406860 57.402257 57.406179 57.405275 57.392619 57.405462 57.407031 57.395726 57.396189 57.401687 57.394526 57.394917 57.381422 57.397930 57.383247 57.382078 80.071739 105.841144 105.839599 561.917380 1.318142477065D+03 PT6345.400S 2017-11-17T02:53:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N C C 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 H H H H H H H H H H -0.022233 -0.252266 -0.283671 -0.089332 -0.422504 -0.337088 -0.310256 -0.643682 -0.641496 0.276801 0.134425 -0.354514 -0.348995 -0.235816 -0.229849 0.397665 -0.335227 -0.386870 -0.196929 -0.194666 -0.178588 0.215651 0.219348 0.234759 0.192107 0.221915 0.208003 0.218800 0.229600 0.222549 0.220896 0.215242 0.222154 0.257882 0.263131 0.228236 0.233859 0.265924 0.265890 0.254540 0.264604 0.00000 -9.97536 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248 249 250 251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70050 -18.80492 -18.79932 -13.98265 -9.97630 -9.97536 -9.97058 -9.96360 -9.96260 -9.92372 -9.92332 -9.91840 -9.91721 -9.91650 -9.91633 -9.91579 -9.91180 -9.91149 -9.90172 -9.90099 -9.89955 -9.17947 -7.00517 -6.99153 -6.99124 -0.99186 -0.97174 -0.82725 -0.80871 -0.78591 -0.75891 -0.72208 -0.69828 -0.69175 -0.67698 -0.65647 -0.62816 -0.62670 -0.58079 -0.57430 -0.56335 -0.54058 -0.53246 -0.51123 -0.50468 -0.48046 -0.44807 -0.44043 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0.55187 0.29267 -1.26431 -0.37353 -0.33288 -1.70267 0.13197 0.22857 -0.33757 -0.14207 -0.05144 0.13377 -0.82420 0.40534 0.96859 -0.13579 -0.43573 -1.21348 -2.26706 -0.40591 0.05735 -0.25749 -1.58487 -0.28332 -1.86122 -0.30564 -0.82311 -2.70358 0.21179 -0.25560 -0.02274 -0.04626 -0.09804 -0.05589 -0.29461 -0.09017 0.01418 -0.03111 0.09515 0.01083 -0.04904 0.11263 0.03733 0.01801 0.04130 0.04327 -0.00444 0.00391 -0.00498 -0.01046 0.06888 -0.03235 0.02038 0.01118 -0.03128 -0.05979 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22403 0.97454 1.01049 1.08601 0.93108 1.78515 1.80090 1.80151 0.22875 0.22803 0.22745 0.69842 0.89351 0.90707 0.63563 0.95443 0.94065 1.13232 0.85934 0.94285 0.91446 1.20830 0.96878 1.25510 0.39866 0.15713 0.42802 1.13226 0.85942 0.93860 0.91363 0.97037 1.30761 1.17186 0.18035 0.45106 0.37503 1.15943 0.83089 0.83466 0.73888 0.95395 1.14286 0.90286 0.13172 0.34546 0.04294 1.17426 0.81414 0.72423 0.63368 0.85915 0.89241 0.92133 0.07787 0.13480 0.19107 1.17435 0.81419 0.73179 0.62881 0.84060 0.86680 0.91647 0.04737 0.13986 0.16174 1.17443 0.81411 0.74566 0.63667 0.93113 0.72669 0.91832 0.15605 0.03245 0.16665 1.17429 0.81431 0.73295 0.69737 0.93486 0.93639 0.80344 0.21526 0.22088 0.09703 1.17430 0.81430 0.73358 0.68924 0.84094 0.93914 0.89111 0.13782 0.22435 0.17785 1.17441 0.81393 0.77325 0.29118 0.87043 0.80961 0.86817 0.05560 -0.06820 0.13329 1.17437 0.81396 0.76401 0.35674 0.79506 0.94527 0.81120 0.07978 -0.01865 0.13320 1.17431 0.81413 0.74654 0.53146 0.86704 0.93634 0.83463 0.11065 0.10078 0.22470 1.17438 0.81408 0.75359 0.54045 0.87829 0.91852 0.82330 0.07780 0.15529 0.20199 1.17441 0.81412 0.75281 0.54494 0.88650 0.90106 0.81727 0.16896 -0.02026 0.19889 1.17439 0.81419 0.75234 0.52711 0.87160 0.92654 0.81548 0.08890 0.09762 0.16180 1.17448 0.81403 0.77901 0.29787 0.77093 0.81267 0.94112 -0.05052 0.15601 -0.08843 1.17433 0.81412 0.75172 0.51565 0.91602 0.80336 0.91255 0.10029 0.24961 0.08993 1.17435 0.81410 0.75070 0.54992 0.89619 0.79049 0.94056 0.04600 0.22593 0.18504 1.17438 0.81409 0.75309 0.52647 0.89138 0.78196 0.94115 -0.02007 0.20941 0.13045 1.17439 0.81411 0.75427 0.51782 0.91769 0.78510 0.91179 0.08721 0.22950 -0.00421 1.17448 0.81403 0.74762 0.64705 0.76311 0.84255 0.93279 -0.01224 0.22875 -0.01857 0.50811 0.28113 0.51261 0.26354 0.50931 0.26916 0.51634 0.29309 0.51467 0.26422 0.51361 0.28441 0.51594 0.25888 0.50779 0.29401 0.51336 0.26799 0.51349 0.26722 0.50789 0.28815 0.51417 0.26597 0.51601 0.23044 0.51122 0.23032 0.51553 0.25730 0.51509 0.25292 0.51156 0.22787 0.51066 0.22820 0.51163 0.23463 0.51157 0.23209 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 33 34 35 36 37 38 39 40 41 Cl O O N C C 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 H H H H H H H H H H -0.071485 -0.264948 -0.300178 -0.083654 -0.422947 -0.321977 -0.302168 -0.626788 -0.622621 0.278330 0.145057 -0.340587 -0.337691 -0.238704 -0.229969 0.392835 -0.327588 -0.373266 -0.202316 -0.187678 -0.119579 0.210756 0.223846 0.221536 0.190573 0.221113 0.201980 0.225187 0.198199 0.218651 0.219291 0.203961 0.219855 0.253546 0.258467 0.227172 0.231998 0.260573 0.261142 0.253739 0.256337 0.00000 1.08431611e+00 -1.47122417e-01 4.67125952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7561 -0.3739 1.1873 3.0241 -131.2272 -132.2607 -126.5195 1.8195 8.6566 2.1548 -1.2247 -2.2582 3.4830 1.8195 8.6566 2.1548 175.1961 98.9416 -2.4846 59.0912 3.1590 13.6549 14.4403 6.8958 -4.4622 0.8067 -5838.5249 -3947.2928 -747.5331 -597.1246 44.2926 -597.8170 112.5024 -114.1454 63.9121 -1467.2528 -1046.0433 -766.1681 51.4577 -31.0276 -255.5667 0 -1323.7951264 2.933E-9 2.428E-5 -0.9105556,-1.6789485,2.5895041,1.3527229,6.4359332,1.6020184 C01 [X(C17H20Cl1N1O2)] 1.0843161 -0.1471224 0.467126 @ -0.000046323 -0.000010482 0.000013139 -0.000047516 -0.000042494 -0.000015657 -0.000016282 0.000029557 0.000019365 -0.000025487 0.000028959 0.000019847 -0.000004187 0.000051699 0.000014897 -0.000017102 -0.000027813 -0.000014419 -0.000008264 -0.000036381 -0.000017674 0.000003493 -0.000005727 0.000039719 0.000046055 -0.000022981 -0.000043156 0.000028710 0.000079746 0.000003385 -0.000033649 -0.000093494 -0.000011576 0.000028203 0.000018368 0.000004699 0.000075446 0.000059105 0.000041139 -0.000002417 -0.000033233 0.000002179 -0.000036868 0.000021087 -0.000026467 0.000022813 -0.000009107 -0.000034696 -0.000003639 0.000007686 0.000011069 0.000035392 0.000010790 0.000008515 -0.000012774 0.000000784 0.000019701 -0.000055288 -0.000011313 0.000017305 0.000066156 0.000016697 -0.000045887 0.000011807 -0.000016164 -0.000011375 0.000002572 -0.000015037 0.000010602 0.000009217 -0.000004777 0.000007000 -0.000000306 0.000012464 -0.000003950 0.000012146 0.000002316 -0.000001524 -0.000002653 0.000006176 0.000002354 0.000001467 -0.000003514 -0.000016201 0.000004575 -0.000003666 -0.000005810 0.000004309 0.000009241 0.000003742 -0.000003880 -0.000002779 0.000001137 -0.000010289 -0.000003280 0.000017922 0.000000167 0.000010292 -0.000003902 -0.000005170 0.000004574 0.000003029 -0.000017415 -0.000010522 -0.000008138 -0.000003207 0.000000268 0.000000551 0.000003168 -0.000003155 -0.000000867 0.000001943 -0.000002756 -0.000003212 -0.000009169 -0.000005456 0.000003654 0.000001261 -0.000004495 -0.000004590 0.000002988 -0.000001179 0.000004151 285.64039999999983 AuxInfo=1/0/N:8,9,14,15,5,12,13,19,20,17,18,6,7,21,16,10,11,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41ClOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s4;s4;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s16;s17;s18;s1s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000213435 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:8,9,14,15,5,12,13,19,20,17,18,6,7,21,16,10,11,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41ClOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s4;s4;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s16;s17;s18;s1s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31217.inp" -scrdir="/scratch/" chk=000213435-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213435 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 35 16 16 14 12 12 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 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 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 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 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| 0.000237 0.000056 0.107333 0.026862 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.887438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1782.5551394986 258 596 258 81 81 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 41 41 41 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 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:8,9,14,15,5,12,13,19,20,17,18,6,7,21,16,10,11,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41ClOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s4;s4;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s16;s17;s18;s1s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.447408 0.000000 6.033243 2.764420 0.000000 5.217365 4.351290 6.123097 0.000000 6.586295 2.418652 4.886589 2.522614 0.000000 5.242736 2.983919 4.987718 1.485637 1.542680 0.000000 7.111006 1.480615 4.244193 3.880160 1.529657 2.556514 0.000000 5.251015 4.701457 6.054444 1.479628 3.086764 2.468556 4.495631 0.000000 4.486815 5.334198 6.827675 1.481169 3.820710 2.447354 4.984934 2.438359 0.000000 7.150334 1.394512 2.475482 5.690075 3.733897 4.272129 2.470768 6.070752 6.565534 0.000000 6.906958 2.391502 1.419554 6.442750 4.797816 5.109826 3.755300 6.631457 7.202660 1.427584 0.000000 8.336298 2.495941 3.754119 6.574840 4.419147 5.118607 2.921153 7.126493 7.450094 1.416086 2.448722 0.000000 7.912226 3.693941 2.423580 7.816656 6.111734 6.452788 4.930955 8.035132 8.526673 2.461944 1.404928 2.829686 0.000000 9.183122 3.764425 4.231935 7.930392 5.825297 6.463456 4.335049 8.453139 8.739671 2.453046 2.815755 1.414757 2.442173 0.000000 9.003513 4.235044 3.724830 8.481520 6.550694 7.041864 5.170181 8.857710 9.225767 2.844202 2.443660 2.455060 1.415276 1.411312 0.000000 4.622408 2.967034 1.413504 5.324151 4.650581 4.320515 4.326927 5.292468 5.798492 3.134576 2.450635 4.478138 3.522795 5.139157 4.763179 0.000000 4.114116 3.226200 2.488442 5.194444 4.747149 4.118461 4.367766 5.508182 5.394936 3.342581 2.928411 4.480141 3.865993 5.136062 4.891039 1.413537 0.000000 4.112713 3.844208 2.393191 5.215513 5.010187 4.562651 5.074486 4.834273 5.646079 4.310527 3.685166 5.710667 4.745957 6.443495 6.049020 1.412809 2.458492 0.000000 2.797804 4.231474 3.759547 4.915840 5.167981 4.143836 5.130550 5.265493 4.743849 4.611142 4.331120 5.714783 5.263704 6.445099 6.260492 2.440827 1.412482 2.833681 0.000000 2.799905 4.720109 3.697439 4.939335 5.411115 4.586877 5.744671 4.556504 5.029539 5.354889 4.875115 6.723397 5.940345 7.528859 7.201795 2.441867 2.837932 1.410734 2.460520 0.000000 1.828398 4.860750 4.205246 4.773715 5.467506 4.368854 5.749563 4.780770 4.535701 5.456092 5.111185 6.703463 6.133371 7.508262 7.270640 2.794277 2.432071 2.429744 1.407409 1.409401 0.000000 7.392981 3.379737 5.958579 2.734157 1.107288 2.169766 2.157412 3.437573 4.024460 4.590454 5.769287 5.037233 7.028519 6.448748 7.325097 5.752247 5.779437 6.096238 6.127076 6.427216 6.426189 0.000000 6.722083 2.609031 4.707167 2.820118 1.105204 2.195484 2.148060 2.813951 4.238325 3.943267 4.827903 4.790341 6.170786 6.148002 6.740100 4.570595 4.980098 4.703802 5.454059 5.203029 5.539692 1.783242 0.000000 4.433881 2.627029 4.095820 2.165301 2.183317 1.117580 2.795968 2.723534 2.819699 3.830328 4.401185 4.889694 5.753017 6.136543 6.507808 3.273028 3.093995 3.503272 3.130246 3.537001 3.340093 3.093495 2.548143 0.000000 5.452899 3.370072 5.480737 2.101193 2.165287 1.108672 2.767456 3.396933 2.558336 4.466182 5.398444 5.095120 6.643179 6.402133 7.082686 4.794335 4.279148 5.242531 4.229994 5.204129 4.707450 2.504296 3.094595 1.790345 0.000000 8.162858 2.120136 4.718875 4.701767 2.189966 3.521674 1.108968 5.187602 5.919128 2.760473 4.090880 2.871756 5.120992 4.219196 5.178632 5.073061 5.274675 5.813152 6.151682 6.619291 6.750344 2.477480 2.513901 3.831863 3.765163 0.000000 7.200957 2.123575 4.752311 4.158183 2.193125 2.780749 1.110414 5.064280 5.028279 2.751571 4.082519 2.861485 5.121649 4.217563 5.182377 4.729563 4.439624 5.629956 5.122270 6.183424 5.939682 2.563704 3.087153 3.089601 2.530313 1.806872 0.000000 6.144018 4.458132 5.941773 2.134519 2.767654 2.749546 4.178378 1.103152 3.399919 5.832720 6.458354 6.842867 7.854281 8.179445 8.627489 5.421610 5.835078 5.010484 5.841822 5.018429 5.438053 3.056502 2.177821 3.085147 3.771569 4.668265 4.923712 0.000000 4.415050 4.583790 5.427947 2.174982 3.536388 2.775514 4.732443 1.120470 2.787240 5.869118 6.196797 7.066484 7.578909 8.308441 8.538589 4.549650 4.856346 3.899909 4.550990 3.513240 3.876439 4.154991 3.182756 2.556371 3.733583 5.500822 5.331352 1.800273 0.000000 5.608357 5.802213 7.098040 2.119088 4.060572 3.416348 5.525020 1.104647 2.639416 7.174227 7.723939 8.213430 9.126330 9.549350 9.961555 6.283432 6.472615 5.701133 6.080337 5.252173 5.455695 4.218206 3.792668 3.740416 4.207890 6.175884 6.049687 1.781855 1.802358 0.000000 4.960620 6.317205 7.769500 2.123237 4.623265 3.402834 5.914519 2.664931 1.104854 7.591446 8.218489 8.487319 9.561966 9.797617 10.287661 6.727000 6.399924 6.415885 5.672959 5.692667 5.282633 4.681805 4.915688 3.822021 3.578012 6.778061 6.011662 3.648097 3.126490 2.384648 0.000000 3.368131 5.320009 6.380001 2.182185 4.273040 2.782587 5.273600 2.774811 1.119404 6.460938 6.892103 7.460924 8.179842 8.665903 8.992489 5.206327 4.747576 4.966121 3.901540 4.167173 3.553952 4.717378 4.612411 2.698120 2.947017 6.286947 5.331149 3.810151 2.657845 3.063033 1.799286 0.000000 4.954700 5.516247 7.208144 2.125277 4.029613 2.680033 5.013747 3.395560 1.104896 6.652780 7.397771 7.371067 8.658701 8.638609 9.223543 6.211274 5.598036 6.277622 4.957777 5.716097 5.021627 4.098348 4.688049 3.189246 2.309834 5.958972 4.817635 4.235050 3.804256 3.640542 1.787457 1.801435 0.000000 8.759266 2.779600 4.650784 6.388777 4.128791 4.968603 2.607368 7.068405 7.307165 2.182776 3.446403 1.093872 3.923457 2.173968 3.440747 5.236008 5.145712 6.399122 6.248776 7.315993 7.229753 4.527140 4.637048 4.981124 4.836633 2.372879 2.362704 6.749003 7.179013 8.116263 8.313021 7.474384 7.133752 0.000000 7.989410 4.542485 2.612078 8.479228 6.946843 7.182716 5.876325 8.585221 9.122701 3.440607 2.151540 3.923645 1.094359 3.445546 2.196277 3.678363 4.132577 4.754585 5.463503 5.948084 6.225232 7.917965 6.920858 6.375198 7.428910 6.108358 6.113132 8.441674 8.010017 9.651753 10.135551 8.667825 9.320595 5.017457 0.000000 10.139810 4.659739 5.326992 8.684220 6.511940 7.217391 4.985533 9.292914 9.492799 3.440065 3.911078 2.171719 3.437355 1.095337 2.177789 6.214688 6.129474 7.527168 7.392994 8.587767 8.508491 7.002087 6.903998 7.000215 7.057606 4.738905 4.738945 8.995591 9.228738 10.375849 10.547474 9.489055 9.303769 2.490262 4.358854 0.000000 9.845500 5.328970 4.599283 9.564796 7.640083 8.122451 6.243535 9.938621 10.277407 3.938587 3.433707 3.448263 2.178708 2.181385 1.094405 5.652330 5.758615 6.915391 7.102056 8.068679 8.129212 8.396982 7.824475 7.571603 8.132398 6.205541 6.213565 9.709694 9.592356 11.041709 11.345932 10.013289 10.253710 4.345142 2.534918 2.516712 0.000000 4.974862 3.185709 2.756148 5.686426 4.927322 4.442435 4.247627 6.195378 5.910605 2.954749 2.647458 3.832697 3.373540 4.357756 4.174736 2.182888 1.094245 3.450033 2.177169 3.932166 3.426322 5.891393 5.316408 3.574086 4.390906 5.097934 4.111688 6.466291 5.679486 7.195137 6.973262 5.374537 5.932126 4.513340 3.779973 5.283766 5.011614 0.000000 4.985658 4.207720 2.579721 5.716129 5.353704 5.144367 5.444698 5.101667 6.312292 4.650713 3.960677 6.050448 4.958012 6.743735 6.290837 2.167643 3.440486 1.093527 3.926986 2.186070 3.431134 6.417533 4.835409 4.181081 5.950284 6.025058 6.156383 5.091786 4.176487 5.929692 7.001571 5.716422 7.032282 6.758650 4.887398 7.832288 7.124946 4.341439 0.000000 2.926025 4.845146 4.660624 5.224751 5.628350 4.482183 5.560287 5.804882 4.813597 5.165064 5.012586 6.089673 5.838778 6.780128 6.679082 3.436028 2.179893 3.927429 1.093782 3.448827 2.176856 6.484198 6.085428 3.627862 4.303968 6.617999 5.339511 6.474077 5.207246 6.555102 5.743322 3.981425 4.811603 6.536787 6.084478 7.637247 7.474820 2.512696 5.020764 0.000000 2.929886 5.585015 4.571759 5.261945 6.016920 5.187329 6.534572 4.623062 5.299818 6.306066 5.828537 7.696845 6.891089 8.527814 8.185360 3.437156 3.931638 2.179758 3.448920 1.093736 2.179298 6.977013 5.681978 4.235716 5.894660 7.370882 7.049295 5.107949 3.509019 5.134648 5.776064 4.430252 6.118603 8.264103 6.840757 9.594664 9.043564 5.025873 2.529967 4.348033 0.000000 C17H20ClNO2 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 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:8,9,14,15,5,12,13,19,20,17,18,6,7,21,16,10,11,1,4,2,3/E:(1,2)(8,9)(10,11)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3/rA:41ClOONCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s2s5;s4;s4;s2;s3s10;s10;s11;s12;s13s14;s3;s16;s16;s17;s18;s1s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3724942 0.1893511 0.1413867 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= 14535 NPrTT= 72890 LenC2= 12866 LenP2D= 40342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 249 249 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1323.46509141142 -1323.55159367464 -0.086502263216 -1323.75300179098 -0.201408116347 -1323.76293587155 -0.009934080569 -1323.79291319151 -0.029977319962 -1323.79494244973 -0.002029258214 -1323.79508442798 -0.000141978253 -1323.79510715483 -0.000022726844 -1323.79511077255 -0.000003617729 -1323.79512494291 -0.000014170357 -1323.79512529146 -0.000000348552 -1323.79512521931 0.000000072156 -1323.79512542788 -0.000000208572 -1323.79512543698 -0.000000009104 -1323.79512543741 -0.000000000422 -1323.79512543758 -0.000000000175 -1323.79512543753 0.000000000047 -1323.79512544 17 1.318142471981e+03 -6.669268685672e+03 2.244775948755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863118. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.84D+02 8.76D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 1.01D+02 1.62D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 8.39D-01 1.54D-01. 123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 5.81D-04 2.68D-03. 75 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 9.84D-08 1.95D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 9.84D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.08D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.967 4.441 172.586 -10.853 -9.671 157.785 480.527 9.055 292.907 -26.012 -31.596 319.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4253.800S 2017-11-17T03:12:08.000+01:00 -100.70050 -18.80492 -18.79934 -13.98265 -9.97632 -9.97535 -9.97057 -9.96360 -9.96259 -9.92371 -9.92332 -9.91841 -9.91721 -9.91649 -9.91632 -9.91579 -9.91180 -9.91149 -9.90171 -9.90099 -9.89955 -9.17948 -7.00517 -6.99154 -6.99125 -0.99186 -0.97174 -0.82724 -0.80871 -0.78591 -0.75891 -0.72207 -0.69828 -0.69175 -0.67698 -0.65647 -0.62816 -0.62670 -0.58079 -0.57430 -0.56335 -0.54058 -0.53246 -0.51123 -0.50468 -0.48046 -0.44807 -0.44043 -0.43594 -0.43223 -0.42415 -0.41057 -0.40989 -0.40743 -0.39861 -0.39282 -0.38759 -0.36819 -0.36443 -0.36244 -0.35609 -0.34567 -0.34080 -0.33699 -0.33289 -0.33208 -0.31862 -0.31459 -0.31334 -0.30948 -0.30059 -0.29412 -0.28417 -0.28173 -0.26715 -0.26666 -0.24007 -0.23078 -0.20502 -0.19443 -0.15388 -0.05201 -0.04785 -0.03663 -0.03343 -0.01305 0.03197 0.06975 0.07071 0.08106 0.08973 0.09120 0.09810 0.10770 0.11037 0.11611 0.12602 0.12703 0.13035 0.13465 0.14159 0.14343 0.14597 0.14772 0.15431 0.15496 0.15814 0.16523 0.17240 0.18059 0.18348 0.18958 0.19684 0.19930 0.20908 0.21414 0.22053 0.22717 0.23014 0.23467 0.24271 0.25045 0.25534 0.26014 0.26700 0.27574 0.27888 0.29627 0.29713 0.30275 0.30895 0.31398 0.31647 0.32536 0.33262 0.34090 0.34498 0.35182 0.35472 0.35788 0.36027 0.36507 0.36960 0.37436 0.37580 0.37876 0.38382 0.39094 0.39562 0.39740 0.40685 0.41186 0.41526 0.41787 0.42892 0.43579 0.43692 0.44410 0.44998 0.45662 0.46706 0.47564 0.48417 0.49250 0.50638 0.50875 0.51665 0.52885 0.55695 0.56704 0.58534 0.59481 0.60727 0.61188 0.61444 0.63128 0.63790 0.64725 0.66500 0.67711 0.68910 0.70210 0.71285 0.72609 0.75840 0.78672 0.80077 0.81413 0.83800 0.85786 0.87175 0.88005 0.89992 0.90375 0.91656 0.92278 0.92728 0.94403 0.94987 0.96705 0.98067 0.99108 0.99827 1.00228 1.01576 1.04310 1.05508 1.06343 1.07947 1.09134 1.10291 1.10539 1.11970 1.14455 1.14699 1.16663 1.18690 1.20067 1.21801 1.22189 1.25424 1.25804 1.27799 1.28776 1.31341 1.31652 1.37251 1.40443 1.46283 1.47332 1.53632 1.80444 1.82992 5.88786 5.90840 5.91295 8.80757 22.25409 22.29801 22.49071 22.49750 22.52448 22.55578 22.56771 22.57415 22.61018 22.61296 22.62037 22.63806 22.65483 22.67626 22.68481 22.75992 22.76503 31.54072 41.56676 41.58227 217.70909 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 33 34 35 36 37 38 39 40 41 Cl O O N C C 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 H H H H H H H H H H -0.071410 -0.264867 -0.300243 -0.083591 -0.422956 -0.322180 -0.302131 -0.626614 -0.622729 0.278011 0.144920 -0.340281 -0.337679 -0.238721 -0.230026 0.393026 -0.327653 -0.373431 -0.202120 -0.187738 -0.119680 0.210781 0.223860 0.221646 0.190626 0.221102 0.201978 0.225142 0.198137 0.218603 0.219315 0.203976 0.219874 0.253540 0.258453 0.227201 0.232012 0.260686 0.261104 0.253706 0.256350 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 N C C C C C C C C C C C C C C C C C -0.071410 -0.264867 -0.300243 -0.083591 0.011685 0.090092 0.120949 0.015268 0.020436 0.278011 0.144920 -0.086741 -0.079226 -0.011519 0.001986 0.393026 -0.066967 -0.112326 0.051586 0.068612 -0.119680 0.00000 9.05075402e-01 6.73021084e-01 -3.77953139e-01 2.86966801e+02 4.44116255e+00 1.72585640e+02 -1.08530722e+01 -9.67089186e+00 1.57784670e+02 -4.3223 -0.0027 -0.0022 -0.0020 6.0145 6.9754 23.8317 32.7503 37.5877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7718 32.6902 37.3617 42.6941 47.4572 63.1219 95.2541 98.7928 118.7971 150.8464 169.2251 196.8822 220.1915 229.1249 242.6848 264.9133 278.1495 282.5740 312.5172 334.9098 350.5568 387.8231 409.4570 411.3780 414.6418 453.0484 479.3978 487.7290 497.5719 539.7639 583.1750 601.6974 621.1634 632.1737 687.8377 719.1030 735.9956 753.3890 765.1908 796.6199 811.0808 822.9103 824.7787 844.6424 851.3498 908.7448 923.4168 928.4164 936.7671 952.1065 969.1372 992.2559 1028.0898 1032.1780 1036.1246 1038.1326 1066.5816 1080.0418 1092.0600 1095.5135 1101.9264 1105.3756 1142.2592 1158.4334 1166.5732 1169.2967 1173.9114 1200.8907 1230.2940 1236.8800 1249.2657 1260.7351 1268.3219 1283.4673 1306.5538 1332.5297 1365.0659 1372.1031 1384.3865 1384.9388 1400.7458 1418.9454 1436.7003 1443.0397 1449.7632 1462.4727 1466.1544 1468.5595 1471.9754 1476.6211 1480.8636 1488.1591 1488.9506 1582.9978 1589.7181 1596.7530 1611.7142 2852.2050 2868.1046 2895.5983 2952.8993 2999.5831 3000.9422 3019.0588 3019.6563 3029.3992 3066.8981 3076.0026 3085.1589 3137.0992 3152.4489 3152.7320 3160.2331 3164.3030 3172.9375 3176.2276 3180.1014 3.9599 6.4093 3.0891 4.3179 3.9642 5.2688 3.1016 4.8327 3.0701 4.2941 5.5524 2.9331 4.0577 1.1724 2.8683 1.1854 4.8654 4.4201 5.2171 5.2199 2.5469 4.2212 2.8293 2.8850 3.2281 3.8490 3.3890 3.0336 4.1145 4.2893 4.8865 5.8672 7.0895 6.3419 3.7494 4.1301 2.7951 1.4399 2.5337 2.9023 1.2555 2.1130 1.7001 1.5012 5.0016 2.3974 2.0767 1.5333 1.3223 1.3418 1.3024 4.0752 1.8024 2.5265 2.0691 1.8335 2.6105 1.6616 1.4807 2.3529 1.3074 1.9888 1.5497 1.5557 1.1881 1.5108 1.4739 3.0953 1.3223 1.8105 3.1545 2.4906 1.5113 1.2538 1.1731 1.3328 1.8038 4.4644 3.0716 1.5919 4.0000 1.1454 2.3709 1.1689 1.0815 1.0508 2.3637 1.0584 1.4731 1.0514 1.0855 1.6840 1.0673 6.7291 7.5212 7.0149 7.0227 1.0566 1.0560 1.0657 1.0557 1.0672 1.0911 1.0748 1.0992 1.0727 1.1024 1.1009 1.1002 1.0855 1.0886 1.0897 1.0886 1.0942 1.0967 1.1003 1.0976 0.0013 0.0040 0.0025 0.0046 0.0053 0.0124 0.0166 0.0278 0.0255 0.0576 0.0937 0.0670 0.1159 0.0363 0.0995 0.0490 0.2218 0.2079 0.3002 0.3450 0.1844 0.3741 0.2795 0.2877 0.3270 0.4655 0.4589 0.4252 0.6002 0.7363 0.9792 1.2515 1.6117 1.4933 1.0452 1.2583 0.8921 0.4815 0.8741 1.0852 0.4866 0.8431 0.6814 0.6310 2.1359 1.1665 1.0433 0.7787 0.6837 0.7167 0.7207 2.3640 1.1225 1.5859 1.3087 1.1643 1.7497 1.1420 1.0404 1.6638 0.9354 1.4317 1.1913 1.2301 0.9527 1.2171 1.1967 2.6301 1.1792 1.6319 2.9006 2.3324 1.4324 1.2169 1.1799 1.3944 1.9804 4.9521 3.4685 1.7990 4.6241 1.3588 2.8833 1.4341 1.3392 1.3242 2.9937 1.3449 1.8806 1.3506 1.4026 2.1973 1.3942 9.9350 11.1989 10.5377 10.7481 5.0643 5.1182 5.2647 5.4236 5.6576 5.7893 5.7719 5.9054 5.7999 6.1091 6.1371 6.1697 6.2944 6.3739 6.3816 6.4056 6.4550 6.5055 6.5400 6.5402 0.0139 0.1941 0.6929 0.1054 0.6823 0.5785 2.5077 0.8125 0.2094 0.7218 1.3094 0.9983 0.7731 0.8048 1.6085 1.0791 0.8996 1.2805 1.4252 9.0383 5.2277 6.3587 1.5944 0.0182 0.2433 9.6666 7.5423 20.6656 5.0366 4.0458 1.4361 3.0349 7.7929 8.4153 1.4705 5.7769 20.3785 77.6945 25.7210 7.7070 1.6257 42.8762 59.7381 0.2588 8.6733 14.3423 25.2124 9.3676 0.0263 0.2319 0.0429 37.8340 20.1302 43.8253 15.6650 21.4538 48.8718 0.9322 8.5244 60.9726 15.9615 10.3191 4.8067 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