Gaussian 09 GINC-KIMIK2080 CBGUSER 000264737 EM64L-G09RevD.01 6-Mar-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 270.20369999999986 0 1 AuxInfo=1/0/N:15,19,13,17,12,10,18,16,11,14,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,14.2/rA:30SOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1;s2s5s10;s3s10;s2s12;s1s5s6;s4s13;s5s7;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20568.inp" -scrdir="/scratch/" chk=000264737.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 000264737 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 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 15 15 16 17 19 10 14 11 13 12 26 15 27 11 14 16 14 17 16 19 18 19 18 29 30 11 12 20 21 13 22 15 23 24 25 17 18 28 1.8309 1.7392 1.4197 1.4558 1.4308 0.9797 1.4289 0.9837 1.4843 1.4401 1.3967 1.326 1.4133 1.3675 1.3631 1.3834 1.368 1.3684 1.0087 1.0083 1.5513 1.5432 1.1143 1.1156 1.5476 1.1153 1.5351 1.1168 1.1076 1.1084 1.45 1.4261 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 15 11 11 14 14 16 18 18 18 29 1 1 1 11 11 12 2 2 2 5 5 10 3 3 3 10 10 13 2 2 2 12 12 15 1 1 5 4 4 4 13 13 24 5 5 7 6 6 16 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 13 26 27 14 16 16 17 19 19 29 30 30 11 12 20 12 20 20 5 10 21 10 21 21 10 13 22 13 22 22 12 15 23 15 23 23 5 6 6 13 24 25 24 25 25 7 17 17 16 18 18 9 17 17 8 28 28 93.6491 111.7185 110.8055 110.5439 118.3906 135.6749 105.8864 104.1845 113.6625 118.8024 120.3605 120.7454 118.8138 109.9364 110.0877 108.9983 105.5795 111.6226 110.5809 110.3458 107.744 104.8668 105.8016 110.3055 117.7108 108.864 105.492 110.2514 105.6863 114.0484 112.0486 107.2125 108.4867 103.0558 114.258 111.3491 111.7193 110.431 135.6336 113.8846 111.9228 110.4588 102.9578 110.2924 111.1661 109.8314 130.871 104.8237 124.3002 111.2205 131.959 116.8158 118.4366 118.9029 122.6592 127.5156 116.6001 115.8843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 13 13 13 11 11 11 26 26 26 27 27 27 14 14 14 16 16 16 11 11 16 16 11 11 14 14 17 17 14 14 19 19 16 16 19 19 18 18 29 29 30 30 1 1 1 12 12 12 20 20 20 1 1 1 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 2 2 2 12 12 12 23 23 23 5 5 7 7 6 6 16 16 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 10 10 10 14 14 11 11 11 13 13 13 12 12 12 15 15 15 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 17 17 16 16 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 11 12 20 5 6 5 10 21 12 15 23 10 13 22 13 24 25 2 10 21 2 10 21 1 6 1 6 7 17 7 17 1 5 16 18 5 17 8 28 9 17 7 28 8 17 8 17 2 5 21 2 5 21 2 5 21 3 13 22 3 13 22 3 13 22 2 15 23 2 15 23 2 15 23 4 24 25 4 24 25 4 24 25 6 18 6 18 8 9 8 9 -12.9692 102.9337 -135.6151 9.9051 -172.9455 99.7685 -15.293 -141.4563 12.9657 -110.8888 130.5511 -96.5646 150.4067 29.2435 -78.7121 44.5971 161.8163 -121.4793 -5.1997 123.1172 55.5866 171.8662 -59.8168 -4.3156 177.864 177.8155 -0.0049 3.6264 -177.1944 -179.057 0.1222 -177.196 -0.1175 0.1971 179.3589 179.2095 0.1701 0.0594 -179.8968 179.6835 0.087 -0.1901 179.7663 178.319 -2.1006 1.6165 -178.8031 129.9467 11.9159 -111.8655 11.2338 -106.7969 129.4216 -108.9703 132.999 9.2175 124.9873 -122.112 1.4126 -116.4007 -3.5 120.0246 4.4847 117.3854 -119.0901 110.0974 -129.6574 -1.9272 -5.1375 115.1077 -117.1621 -129.9164 -9.6712 118.0591 98.2196 -25.1835 -147.2593 -21.3117 -144.7148 93.2094 -148.8525 87.7444 -34.3314 -0.2026 -179.5042 179.0461 -0.2556 -179.0116 1.4099 0.113 -179.4656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8865 LenP2D= 29094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.20D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00439 0.00746 0.00943 0.01231 0.01287 0.01579 0.01618 0.01648 0.01825 0.01871 0.01972 0.02108 0.02112 0.02132 0.02704 0.02963 0.03813 0.04289 0.04695 0.05047 0.05314 0.05533 0.05622 0.05831 0.06029 0.06319 0.06416 0.06851 0.08153 0.08735 0.09281 0.11679 0.12265 0.13963 0.15571 0.15996 0.16001 0.16058 0.16526 0.17486 0.18692 0.20098 0.21082 0.21865 0.23327 0.23900 0.24731 0.24835 0.24997 0.25007 0.25573 0.26853 0.27399 0.28179 0.29017 0.31319 0.31933 0.32058 0.32103 0.32428 0.32726 0.32918 0.33035 0.33213 0.34094 0.36518 0.37977 0.40260 0.40465 0.41354 0.42017 0.44243 0.44856 0.46228 0.46275 0.46800 0.49548 0.51008 0.51298 0.51406 0.51790 0.52806 0.58035 RFO step: Lambda=-6.53894477D-07. 1 2 3 0.00244522 0.00000279 0.00000000 0.00000427 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.60930 3.42444 2.73246 2.84456 2.75447 1.87059 2.75543 1.88787 2.80993 2.66068 2.64196 2.52036 2.67758 2.57701 2.59160 2.60400 2.57832 2.58526 1.92314 1.92353 2.93115 2.94189 2.07929 2.08311 2.92223 2.09474 2.90196 2.09053 2.09551 2.08636 2.69713 2.69046 2.06716 1.52244 1.90889 1.91060 1.91006 2.04213 2.38265 1.85447 1.79569 1.95036 2.06897 2.09501 2.07554 2.11220 1.89196 1.98806 1.89908 1.77390 1.96435 1.94471 2.01544 1.84394 1.86340 1.79372 1.92022 2.03170 1.98179 1.88399 1.95239 1.80890 1.91324 1.91738 1.84640 1.87769 1.87876 2.02015 1.90036 1.93358 1.97021 2.31504 1.99775 1.95171 1.94480 1.85739 1.90186 1.90936 1.89748 2.25345 1.82499 2.20137 1.95143 2.29671 2.03373 2.07302 2.07383 2.13631 2.23658 2.02375 2.02281 -0.49319 1.46741 -2.63473 0.22351 -2.89599 1.55517 -0.41387 -2.58726 0.02066 -2.14835 2.05028 -1.45952 2.82868 0.71725 -1.19603 0.93728 3.00311 -2.48073 -0.48264 1.69220 0.77192 2.77001 -1.33833 0.12268 -3.03677 -3.09844 0.02529 -0.21630 3.01061 3.02833 -0.02795 3.10921 -0.01003 -0.00902 -3.09242 -3.09401 -0.05471 0.01240 -3.13956 3.11101 -0.02263 0.02514 -3.10609 -3.12154 0.01180 -0.01147 3.12187 2.73190 0.61246 -1.48716 0.63221 -1.48723 2.69634 -1.44988 2.71386 0.61425 1.60916 -2.63465 -0.58853 -2.64335 -0.60397 1.44214 -0.54736 1.49202 -2.74505 2.48235 -1.72375 0.46744 0.37550 2.45258 -1.63941 -1.66771 0.40937 2.60056 0.97927 -1.17844 3.03241 -1.08055 3.04493 0.97259 3.02852 0.87082 -1.20152 0.02386 3.11682 -3.03578 0.05718 3.06737 -0.06597 -0.01384 3.13601 -0.00017 -0.00007 -0.00006 0.00012 -0.00012 -0.00001 0.00002 0.00010 0.00017 0.00003 -0.00001 0.00002 -0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00005 0.00011 0.00001 -0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00007 -0.00001 -0.00006 0.00007 -0.00003 0.00003 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00005 0.00006 0.00003 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 0.00007 -0.00002 0.00000 -0.00004 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00006 0.00003 -0.00005 -0.00003 -0.00006 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00003 -0.00001 -0.00007 -0.00002 0.00001 -0.00003 0.00001 0.00004 0.00004 0.00004 0.00000 0.00004 0.00005 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00014 -0.00007 0.00008 -0.00002 -0.00005 0.00001 0.00019 -0.00004 -0.00007 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00001 0.00000 0.00001 0.00017 0.00009 0.00002 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-0.00125 -0.00136 -0.00149 -0.00123 -0.00134 0.00098 0.00098 0.00105 0.00127 0.00127 0.00134 0.00125 0.00125 0.00132 -0.00068 -0.00070 -0.00092 -0.00059 -0.00062 -0.00083 -0.00065 -0.00068 -0.00089 0.00079 0.00082 0.00080 0.00067 0.00069 0.00068 0.00091 0.00094 0.00093 -0.00057 -0.00001 -0.00103 -0.00048 0.00074 0.00046 0.00006 -0.00023 -0.00097 -0.00054 -0.00032 0.00012 -0.00028 -0.00004 -0.00025 0.00010 0.00073 0.00019 -0.00015 -0.00003 -0.00020 0.00008 -0.00003 -0.00003 0.00005 -0.00002 0.00001 0.00002 0.00031 0.00045 0.00004 -0.00004 -0.00010 0.00002 0.00000 0.00002 0.00008 -0.00002 0.00009 0.00005 -0.00001 0.00042 0.00031 -0.00007 -0.00033 -0.00008 0.00013 -0.00010 0.00015 -0.00001 -0.00006 0.00004 0.00004 -0.00009 0.00037 0.00005 0.00031 -0.00013 -0.00027 -0.00035 -0.00079 0.00051 0.00059 -0.00031 -0.00012 0.00007 -0.00005 -0.00031 0.00029 0.00020 0.00021 -0.00037 -0.00014 -0.00086 0.00068 0.00024 -0.00033 0.00042 -0.00001 0.00011 -0.00009 0.00013 -0.00025 0.00039 -0.00034 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0.00035 -0.00110 0.00079 -0.00032 -0.00006 -0.00037 -0.00011 -0.00287 -0.00180 -0.00158 -0.00299 -0.00192 -0.00170 -0.00236 -0.00129 -0.00107 0.00118 0.00090 0.00074 0.00186 0.00158 0.00142 0.00127 0.00099 0.00084 0.00021 -0.00085 -0.00058 0.00040 -0.00066 -0.00039 0.00017 -0.00089 -0.00063 0.00081 0.00130 0.00142 0.00133 0.00182 0.00194 0.00148 0.00197 0.00208 0.00127 0.00061 0.00019 -0.00047 -0.00048 -0.00074 0.00034 0.00008 3.60819 3.42383 2.73221 2.84465 2.75414 1.87057 2.75537 1.88794 2.81060 2.66086 2.64187 2.52032 2.67737 2.57708 2.59155 2.60396 2.57843 2.58525 1.92315 1.92356 2.93164 2.94242 2.07935 2.08302 2.92205 2.09479 2.90193 2.09051 2.09559 2.08631 2.69722 2.69052 2.06716 1.52299 1.90929 1.91044 1.90978 2.04231 2.38259 1.85438 1.79587 1.95035 2.06891 2.09506 2.07555 2.11213 1.89251 1.98788 1.89940 1.77410 1.96394 1.94424 2.01420 1.84474 1.86404 1.79368 1.92014 2.03154 1.98160 1.88363 1.95273 1.80930 1.91341 1.91700 1.84649 1.87678 1.87957 2.02019 1.89998 1.93400 1.97020 2.31519 1.99764 1.95192 1.94453 1.85778 1.90145 1.90935 1.89759 2.25348 1.82509 2.20132 1.95129 2.29680 2.03375 2.07300 2.07387 2.13630 2.23666 2.02379 2.02267 -0.49192 1.46915 -2.63349 0.22294 -2.89781 1.55821 -0.41066 -2.58466 0.01838 -2.15022 2.04797 -1.45928 2.82877 0.71784 -1.19557 0.93717 3.00321 -2.47954 -0.48110 1.69348 0.77258 2.77103 -1.33758 0.12230 -3.03613 -3.09845 0.02631 -0.21599 3.00980 3.02815 -0.02925 3.11026 -0.01024 -0.00969 -3.09230 -3.09549 -0.05483 0.01336 -3.14049 3.11161 -0.02229 0.02404 -3.10530 -3.12186 0.01174 -0.01184 3.12176 2.72904 0.61066 -1.48873 0.62922 -1.48916 2.69464 -1.45224 2.71257 0.61318 1.61034 -2.63375 -0.58779 -2.64150 -0.60240 1.44356 -0.54608 1.49302 -2.74421 2.48257 -1.72460 0.46686 0.37590 2.45193 -1.63980 -1.66754 0.40848 2.59993 0.98008 -1.17714 3.03382 -1.07922 3.04675 0.97453 3.03000 0.87278 -1.19944 0.02513 3.11743 -3.03559 0.05671 3.06689 -0.06671 -0.01349 3.13609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000035 0.009797 0.002445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.356883e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 15 15 16 17 19 10 14 11 13 12 26 15 27 11 14 16 14 17 16 19 18 19 18 29 30 11 12 20 21 13 22 15 23 24 25 17 18 28 1.91 1.8121 1.446 1.5053 1.4576 0.9899 1.4581 0.999 1.487 1.408 1.3981 1.3337 1.4169 1.3637 1.3714 1.378 1.3644 1.3681 1.0177 1.0179 1.5511 1.5568 1.1003 1.1023 1.5464 1.1085 1.5357 1.1063 1.1089 1.1041 1.4273 1.4237 1.0939 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 12 15 11 11 14 14 16 18 18 18 29 1 1 1 11 11 12 2 2 2 5 5 10 3 3 3 10 10 13 2 2 2 12 12 15 1 1 5 4 4 4 13 13 24 5 5 7 6 6 16 8 8 9 7 7 8 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 13 26 27 14 16 16 17 19 19 29 30 30 11 12 20 12 20 20 5 10 21 10 21 21 10 13 22 13 22 22 12 15 23 15 23 23 5 6 6 13 24 25 24 25 25 7 17 17 16 18 18 9 17 17 8 28 28 87.2293 109.3713 109.4693 109.4381 117.0054 136.516 106.2531 102.8852 111.7473 118.5433 120.0352 118.9195 121.0201 108.4014 113.9077 108.8093 101.6369 112.5489 111.4239 115.4761 105.65 106.7648 102.7727 110.0203 116.408 113.5484 107.9447 111.8638 103.6425 109.6204 109.8579 105.7911 107.5836 107.6453 115.7463 108.8828 110.786 112.8849 132.6421 114.4626 111.8245 111.4287 106.4207 108.9684 109.3983 108.7175 129.113 104.564 126.129 111.8085 131.592 116.5242 118.7751 118.8216 122.4017 128.1466 115.9525 115.8985 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 14 14 14 10 10 13 13 13 11 11 11 26 26 26 27 27 27 14 14 14 16 16 16 11 11 16 16 11 11 14 14 17 17 14 14 19 19 16 16 19 19 18 18 29 29 30 30 1 1 1 12 12 12 20 20 20 1 1 1 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 2 2 2 12 12 12 23 23 23 5 5 7 7 6 6 16 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 10 10 10 14 14 11 11 11 13 13 13 12 12 12 15 15 15 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 17 17 16 16 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 11 12 20 5 6 5 10 21 12 15 23 10 13 22 13 24 25 2 10 21 2 10 21 1 6 1 6 7 17 7 17 1 5 16 18 5 17 8 28 9 17 7 28 8 17 8 17 2 5 21 2 5 21 2 5 21 3 13 22 3 13 22 3 13 22 2 15 23 2 15 23 2 15 23 4 24 25 4 24 25 4 24 25 6 18 6 18 8 9 8 -28.2579 84.0762 -150.9586 12.8059 -165.9283 89.1049 -23.713 -148.239 1.1838 -123.0916 117.4721 -83.6241 162.0714 41.0953 -68.5276 53.7023 172.0654 -142.1352 -27.6531 96.9561 44.228 158.7101 -76.6807 7.0288 -173.9941 -177.5277 1.4493 -12.3933 172.495 173.5104 -1.6013 178.1443 -0.5744 -0.517 -177.1827 -177.2736 -3.1345 0.7107 -179.8834 178.2477 -1.2968 1.4402 -177.966 -178.851 0.6763 -0.6574 178.8699 156.5264 35.0911 -85.2077 36.223 -85.2123 154.4889 -83.0721 155.4925 35.1937 92.198 -150.9542 -33.7206 -151.453 -34.6051 82.6285 -31.3612 85.4867 -157.2797 142.2283 -98.7636 26.7824 21.5146 140.5228 -93.9313 -95.5528 23.4553 149.0012 56.1081 -67.5195 173.7442 -61.9108 174.4616 55.7253 173.5217 49.8941 -68.8422 1.3672 178.5806 -173.9374 3.2761 175.7474 -3.7797 -0.7927 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 270.20369999999986 AuxInfo=1/0/N:15,19,13,17,12,10,18,16,11,14,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,14.2/rA:30SOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1;s2s5s10;s3s10;s2s12;s1s5s6;s4s13;s5s7;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.818727 0.000000 3.794870 3.274837 0.000000 3.769822 3.254016 3.978810 0.000000 2.616680 2.384135 4.568641 3.539789 0.000000 2.842570 4.529011 6.068583 4.079057 2.319157 0.000000 5.105082 3.501504 6.581967 4.931877 2.514026 3.667783 0.000000 6.255967 5.690712 8.519524 6.038706 4.120254 3.788854 2.449591 0.000000 5.953390 6.740762 8.942669 6.177749 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AuxInfo=1/0/N:15,19,13,17,12,10,18,16,11,14,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,14.2/rA:30SOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1;s2s5s10;s3s10;s2s12;s1s5s6;s4s13;s5s7;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.040357 0.000000 3.674202 3.602896 0.000000 5.020787 2.852801 4.188779 0.000000 2.692700 2.480212 4.397530 3.258825 0.000000 2.887404 4.736301 5.630727 4.613540 2.305736 0.000000 5.161344 3.399891 6.216857 3.117372 2.493938 3.664736 0.000000 6.309649 5.732302 7.975932 4.743626 4.098679 3.782143 2.460458 0.000000 5.986470 6.903282 8.332864 5.944139 4.680861 3.099715 4.240192 2.363331 0.000000 1.909958 2.388879 2.522169 4.009599 2.374186 3.887744 4.636360 6.430433 6.782224 0.000000 2.815001 1.445955 3.697593 3.508091 1.486953 3.656983 3.344970 5.389991 6.161051 1.551099 0.000000 2.912303 2.433932 1.457602 3.091332 2.978558 4.415449 4.777529 6.566742 7.046279 1.556779 2.409068 0.000000 4.142569 1.505275 2.429980 2.479753 3.231145 5.160008 4.318009 6.446041 7.429498 2.439356 2.408427 1.546377 0.000000 1.812135 3.662770 4.513737 4.117577 1.407972 1.333719 3.581078 4.500550 4.330688 2.568495 2.468745 3.284583 4.083971 0.000000 5.183773 2.453716 3.392596 1.458110 3.831776 5.532401 4.137392 6.079560 7.271417 3.753940 3.490117 2.610092 1.535650 4.736662 0.000000 3.916117 3.253416 5.533663 3.222661 1.398066 2.355271 1.363693 2.726356 3.704398 3.743773 2.679984 4.083855 4.066901 2.244735 4.203584 0.000000 3.955223 4.519328 6.163726 4.110909 2.234991 1.416914 2.488346 2.411927 2.446633 4.421748 3.714855 4.795377 5.132664 2.151576 5.235177 1.427257 0.000000 5.343955 5.648514 7.433439 4.810391 3.567993 2.590930 2.873081 1.377975 1.368061 5.816724 5.014715 6.067187 6.268937 3.558390 6.111851 2.424662 1.423731 0.000000 6.164988 4.754762 7.398242 3.956525 3.625343 4.112017 1.371415 1.364388 3.602131 5.886851 4.666590 5.970596 5.571716 4.434260 5.174143 2.264134 2.716846 2.357344 0.000000 2.492749 2.866044 2.637054 4.899884 3.334002 4.850421 5.528004 7.426459 7.795018 1.100313 2.219355 2.210340 2.909198 3.520975 4.392893 4.709472 5.429333 6.832755 6.824100 0.000000 3.309459 2.055587 4.552735 4.457770 2.132716 4.151403 3.685723 5.728450 6.550705 2.267591 1.102332 3.400715 3.286559 3.037993 4.408140 3.134690 4.164693 5.407347 4.975810 2.536834 0.000000 2.900446 2.986311 2.134656 2.663919 2.821498 3.807718 4.480392 5.948973 6.265324 2.193450 2.831456 1.108489 2.187367 2.913158 2.657511 3.707693 4.192422 5.378729 5.513370 3.089571 3.911755 0.000000 4.794972 2.121133 2.442519 3.433138 4.189938 6.167038 5.277972 7.495639 8.520644 2.960002 3.111643 2.173102 1.106261 5.014744 2.188101 5.092365 6.194310 7.350093 6.556799 3.035219 3.779514 3.042392 0.000000 6.098984 2.744894 4.229843 2.130066 4.517919 6.383263 4.394531 6.461319 7.929418 4.529913 4.042212 3.541356 2.166773 5.593427 1.108897 4.754290 5.924037 6.699557 5.394993 5.040464 4.787422 3.734594 2.451544 0.000000 5.556604 3.416170 3.204815 2.062809 4.611067 6.048831 5.067355 6.792098 7.796389 4.248167 4.321891 2.831367 2.168727 5.295070 1.104053 5.029532 5.889166 6.743589 6.006180 4.843697 5.303045 2.753849 2.577472 1.798426 0.000000 3.524547 4.384855 0.989875 4.694929 4.723846 5.560939 6.684110 8.215689 8.299175 2.901307 4.244524 2.016498 3.282297 4.544734 4.107618 5.858756 6.273499 7.535817 7.789401 3.070379 5.113092 2.307312 3.421687 5.038345 3.803466 0.000000 5.084771 2.556576 4.755921 0.999017 2.878578 4.424788 2.225467 4.117107 5.591767 4.067727 3.194647 3.498261 2.741008 3.966311 2.023278 2.604647 3.698296 4.342754 3.155443 4.951464 3.989674 3.201047 3.699905 2.371241 2.899400 5.318877 0.000000 7.164990 5.281847 8.113429 4.399524 4.552649 5.204340 2.095335 2.088527 4.449877 6.717883 5.421247 6.713609 6.107621 5.474928 5.549599 3.257513 3.810255 3.326781 1.093896 7.610518 5.675509 6.309196 7.020183 5.568976 6.393487 8.577257 3.562651 0.000000 5.615777 7.142159 8.202539 6.301304 4.784631 2.811023 4.852197 3.289120 1.017681 6.670965 6.255589 6.999415 7.586784 4.136013 7.557967 4.063895 2.659826 2.073884 4.425749 7.656437 6.661747 6.198837 8.664619 8.317053 8.014161 8.059657 6.050065 5.350883 0.000000 6.999715 7.699609 9.238844 6.572079 5.579976 4.113741 4.792846 2.543455 1.017890 7.739277 7.047754 7.944365 8.237819 5.325761 7.955769 4.487279 3.355824 2.062643 3.900061 8.760080 7.417603 7.142322 9.333724 8.546907 8.473880 9.220703 6.193714 4.556265 1.771847 0.000000 0.6052621 0.2823325 0.2218213 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= 215 215 215 215 216 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8902 LenP2D= 29270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.15D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1283.66223400004 -1283.57548214317 0.086751856869 -1283.88594624151 -0.310464098337 -1283.89507470783 -0.009128466320 -1283.93775076319 -0.042676055363 -1283.94123113645 -0.003480373255 -1283.94173832995 -0.000507193506 -1283.94177584867 -0.000037518720 -1283.94178072992 -0.000004881249 -1283.94199041224 -0.000209682321 -1283.94199056952 -0.000000157278 -1283.94199082535 -0.000000255827 -1283.94199107800 -0.000000252654 -1283.94199110070 -0.000000022698 -1283.94199110297 -0.000000002274 -1283.94199110311 -0.000000000132 -1283.94199110312 -0.000000000018 -1283.94199110309 0.000000000033 -1283.94199110 18 1.279563175440e+03 -6.309769229733e+03 2.099491798839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89135516e-01 -9.45032178e-01 2.84075885e-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 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010847275 -0.046695000 0.015385294 -0.004373076 0.010752263 -0.014203748 0.025623436 0.004057509 -0.010996817 -0.008922468 -0.016790609 0.019769848 -0.002599126 -0.012288937 0.008065883 -0.002834867 -0.004856009 0.006457185 0.011623178 -0.001558905 -0.003841143 -0.000006690 -0.002143601 0.001952547 0.003752856 -0.001430332 -0.001595798 0.003348736 0.002972840 -0.011885566 -0.022628548 0.001681079 -0.011400130 0.007042836 0.011428396 0.004086596 0.006516015 0.015703317 0.002392653 -0.015129007 0.030126184 -0.017311152 0.012214249 0.014433041 0.003158038 -0.019525441 0.000363560 0.005485132 0.006564699 0.007610452 -0.009791864 -0.000266696 0.006039425 -0.003706262 -0.003150347 -0.001511068 0.002510813 -0.004193564 0.005032056 0.007819046 0.000718554 -0.007285937 0.007994749 -0.008255281 0.002188649 -0.006977782 -0.000119554 -0.007530204 0.009230416 0.003841553 0.002889211 -0.004325794 -0.001185599 0.001782901 -0.005838251 0.005234611 -0.005473919 0.001862610 -0.005626456 -0.003328839 0.000989005 0.003649559 -0.005484075 0.002797398 0.005385187 -0.006286650 0.003032417 -0.007546025 0.005603202 -0.001115325 0.046695000 0.010306638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1283.96543151078 -1283.96585360638 -0.000422095593 -1283.96582026011 0.000033346267 -1283.96586210090 -0.000041840787 -1283.96586338893 -0.000001288037 -1283.96592461105 -0.000061222120 -1283.96592495114 -0.000000340090 -1283.96592472992 0.000000221224 -1283.96592507744 -0.000000347524 -1283.96592508357 -0.000000006124 -1283.96592508397 -0.000000000406 -1283.96592508405 -0.000000000077 -1283.96592508406 -0.000000000007 -1283.96592508 13 1.279076344827e+03 -6.309089430655e+03 2.099519848135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.132171 -18.799471 -18.790330 -18.753633 -14.077728 -14.029691 -14.018750 -14.010744 -14.002495 -10.031872 -10.008605 -10.001075 -9.989446 -9.985198 -9.975557 -9.970822 -9.967043 -9.951454 -9.949217 -7.732891 -5.755801 -5.751846 -5.741745 -0.995989 -0.967202 -0.957686 -0.921623 -0.911299 -0.869005 -0.843711 -0.805066 -0.777819 -0.726397 -0.709152 -0.687833 -0.643050 -0.607988 -0.602448 -0.572747 -0.551831 -0.545605 -0.529565 -0.511861 -0.496236 -0.471025 -0.468771 -0.461053 -0.455244 -0.432235 -0.430253 -0.417388 -0.415033 -0.398456 -0.390047 -0.379469 -0.375829 -0.364199 -0.358700 -0.346856 -0.329553 -0.316715 -0.299123 -0.279662 -0.277146 -0.272867 -0.262690 -0.252839 -0.248237 -0.243135 -0.229441 -0.219753 -0.209647 -0.199340 -0.066768 -0.053156 -0.046330 -0.020780 -0.006689 0.010269 0.041417 0.058922 0.065633 0.073235 0.079908 0.091986 0.099925 0.101133 0.108114 0.121347 0.125004 0.130731 0.136921 0.143424 0.149653 0.158229 0.166501 0.173135 0.180407 0.194496 0.200834 0.208739 0.214026 0.217619 0.225394 0.234895 0.242187 0.258611 0.262402 0.270905 0.276074 0.289569 0.298512 0.302896 0.309836 0.315599 0.328035 0.333554 0.338251 0.342189 0.351698 0.353621 0.362589 0.368473 0.379979 0.391704 0.396393 0.402246 0.404689 0.408014 0.421699 0.437021 0.445161 0.462262 0.465862 0.484814 0.499914 0.508368 0.511026 0.522224 0.542594 0.549709 0.563740 0.569727 0.585792 0.606385 0.621818 0.627306 0.632271 0.648621 0.655530 0.669310 0.686887 0.709341 0.730479 0.745483 0.750755 0.759745 0.773171 0.790382 0.814580 0.824906 0.834164 0.853620 0.862522 0.878141 0.895747 0.909951 0.929465 0.939958 0.960794 0.965108 0.982205 0.989957 1.006206 1.019229 1.051518 1.055244 1.070918 1.081299 1.092994 1.107760 1.145520 1.158825 1.179333 1.208570 1.225212 1.256663 1.285827 1.322702 1.393620 1.441394 1.467225 1.485720 1.542951 1.642894 1.726757 1.814275 5.094916 5.120502 5.186309 7.479788 22.356228 22.412919 22.441793 22.483794 22.495242 22.550159 22.566537 22.606253 22.620912 22.696338 31.444108 31.486861 31.521128 31.537614 31.562139 41.485505 41.507188 41.537092 191.744962 121.095951 29.116800 29.118128 29.118600 22.043261 22.045845 22.047074 22.046204 22.046261 15.960054 15.954511 15.956006 15.953333 15.958957 15.955773 15.957652 15.956520 15.958859 15.951565 18.393267 17.454529 17.459487 17.474032 2.095998 2.041570 2.524628 2.519024 1.881969 1.965294 2.032053 2.050201 1.987828 1.802033 1.809415 2.150826 1.684161 1.755612 1.718862 1.769965 1.731057 1.620909 1.367196 1.534199 1.762424 1.638958 1.421497 1.703097 1.529095 1.640832 1.355170 1.529934 1.442979 1.417036 1.571696 1.449053 1.741257 1.476609 1.490980 1.940439 1.427537 2.141006 2.109803 1.865427 1.980377 1.957082 1.721650 2.156057 2.211147 1.967303 1.924964 2.221248 1.942300 1.735746 1.846361 2.075444 1.953031 2.018594 2.181734 2.224363 1.813556 1.543355 1.780736 1.750922 1.953143 1.861873 2.006364 1.745696 1.464649 1.901258 1.771305 1.807112 1.569225 1.733828 1.797229 1.577070 1.989766 1.770774 1.799013 1.950004 1.922767 1.717151 1.514838 1.709529 1.598475 1.932878 1.649183 1.718762 1.402527 1.506802 1.570656 1.417530 2.098646 1.936191 1.551590 1.923055 2.328218 1.711690 2.190183 1.843558 2.060911 1.876596 1.858745 2.128132 2.125028 2.278408 2.297200 2.282322 2.428900 2.097640 2.129153 2.113290 2.129208 2.679291 2.026518 2.087012 2.490487 2.080650 2.358375 1.864797 2.454779 3.052971 2.633459 2.616305 2.768481 2.351510 2.088427 2.248867 2.449433 2.178031 2.256830 2.262562 2.210527 2.303369 2.464726 2.427143 2.500419 2.597831 2.630945 2.667599 2.827411 2.793102 2.780499 2.772565 2.803760 2.770139 2.918563 2.641609 2.787782 2.747567 2.994640 2.965052 2.964269 2.908411 2.838357 2.929568 2.809766 2.892671 2.992070 2.868732 2.823256 2.737498 2.828599 2.942577 2.792742 2.849279 2.899686 2.970588 3.116996 3.397951 3.669574 4.014126 4.074250 3.655350 4.136229 4.886920 4.935344 5.235685 13.842279 13.880082 13.867160 29.811878 57.404793 57.415061 57.405145 57.400122 57.407340 57.401809 57.403160 57.389441 57.372614 57.393598 80.071527 80.073118 80.070381 80.070102 80.068708 105.849766 105.847159 105.843657 495.347251 1.279076344827D+03 PT5368.100S Tue Mar 6 00:42:34 2018 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 S O O O N N N N N C C C C C C C C C C H H H H H H H H H H H 0.375776 -0.210146 -0.446139 -0.437830 -0.218145 0.003888 -0.011906 -0.058868 -0.609720 -0.666450 -0.019704 -0.097456 -0.096095 -0.267615 -0.374173 0.138128 -0.082675 0.136093 -0.374034 0.342349 0.289200 0.310541 0.273880 0.235165 0.227030 0.351991 0.372689 0.241022 0.339958 0.333247 0.00000 -14.02969 -14.01875 -14.01074 -14.00249 -10.03187 -10.00860 -10.00108 -9.98945 -9.98520 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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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74109 1.22727 0.97897 1.00607 1.09276 0.86047 1.79025 1.79468 1.80930 0.21194 0.21145 0.20893 0.59684 0.65225 0.84208 0.33648 0.47384 0.84149 1.13244 0.85926 0.95136 0.91467 1.15895 1.05735 1.18286 0.33905 0.28449 0.35480 1.13235 0.85946 0.94610 0.91307 1.03312 1.15094 1.25647 0.33637 0.36766 0.44151 1.13233 0.85952 0.94284 0.91067 0.96331 1.31716 1.16333 0.22090 0.52071 0.41916 1.15921 0.83092 0.82838 0.69962 1.01026 0.99333 1.08468 0.18108 0.08417 0.30073 1.15978 0.83030 0.88364 0.77545 0.90616 1.05913 0.94738 -0.01989 0.21597 0.25679 1.15974 0.83033 0.88050 0.76846 0.97596 1.00748 0.94997 0.07478 0.13094 0.29993 1.15972 0.83039 0.88442 0.72913 1.09293 0.91594 0.92991 0.29149 -0.04242 0.26320 1.15905 0.83135 0.82094 0.73963 1.02426 1.00309 1.12900 0.26147 0.21132 0.43174 1.17444 0.81391 0.71655 0.78308 0.90266 0.78145 0.89994 0.23915 0.10659 0.23349 1.17449 0.81404 0.75208 0.52892 0.81055 0.76755 0.93977 0.04077 0.00962 0.18646 1.17443 0.81407 0.74221 0.53665 0.75035 0.87720 0.92397 -0.00365 0.06521 0.16527 1.17449 0.81393 0.75235 0.54083 0.84478 0.89959 0.79330 0.13942 0.04911 0.06652 1.17438 0.81412 0.76861 0.48965 0.89738 0.80559 0.85181 0.05405 0.13038 0.22638 1.17439 0.81421 0.74438 0.61630 0.76026 0.91954 0.91434 0.08735 0.16114 0.15903 1.17429 0.81404 0.76842 0.24666 0.82781 0.91010 0.85225 0.05278 0.03030 0.16399 1.17421 0.81401 0.75180 0.38779 0.90753 0.84255 0.88774 0.00609 0.11169 0.19876 1.17440 0.81401 0.77637 0.27149 0.88476 0.86614 0.80043 0.16167 -0.02969 0.14236 1.17447 0.81423 0.78247 0.47444 0.83583 0.94335 0.77413 0.19911 0.16264 0.20945 0.50669 0.17460 0.51369 0.18960 0.50925 0.21496 0.51151 0.24423 0.51321 0.27173 0.51223 0.26530 0.48519 0.15801 0.46927 0.14316 0.51506 0.23843 0.48674 0.16852 0.48633 0.17843 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 S O O O N N N N N C C C C C C C C C C H H H H H H H H H H H 0.323846 -0.235239 -0.437043 -0.449937 -0.172388 -0.014722 -0.078077 -0.054717 -0.611841 -0.651262 -0.024256 -0.045713 -0.074333 -0.212357 -0.350947 0.159367 -0.082191 0.138069 -0.370136 0.318711 0.296712 0.275796 0.244261 0.215058 0.222478 0.356800 0.387572 0.246512 0.344743 0.335234 0.00000 6.34970125e-01 -9.43078665e-01 -7.94898109e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6139 -2.3971 -0.2020 2.8968 -105.6168 -117.6333 -115.8553 3.6912 -4.7281 -3.4432 7.4183 -4.5982 -2.8202 3.6912 -4.7281 -3.4432 -115.4993 106.3692 -5.1879 -26.0394 -21.7149 41.3916 -30.9425 3.1763 12.3231 16.7864 -4037.2962 -1786.5734 -620.7935 95.5586 165.7271 17.2109 -78.1417 245.2738 -64.9757 -813.2096 -673.0009 -425.7222 -130.1264 73.5714 14.1089 0 -1283.9659251 7.346E-9 9.279E-5 5.515345,-3.4186146,-2.0967304,2.7443085,-3.5152277,-2.5599209 C01 [X(C10H11N5O3S1)] 0.6349701 -0.9430787 -0.0794898 @ -0.000018453 0.000240912 0.000015580 -0.000262915 -0.000010387 0.000080304 -0.000069295 0.000061694 -0.000052276 0.000066433 0.000031362 0.000057731 -0.000163403 0.000032978 0.000090080 -0.000053983 0.000065700 -0.000061858 -0.000003335 0.000029204 0.000007271 -0.000027017 -0.000025180 0.000029813 0.000005044 0.000003720 -0.000022882 -0.000137681 -0.000407997 -0.000027695 0.000282485 0.000183424 -0.000313551 0.000163257 0.000005549 0.000077843 0.000189805 0.000014907 0.000031233 0.000136184 -0.000100639 0.000095427 -0.000064174 -0.000072183 0.000055649 0.000036389 -0.000042271 0.000029410 -0.000009326 -0.000076458 -0.000010094 -0.000011529 0.000051268 0.000032106 0.000022040 0.000018980 -0.000077598 0.000014897 0.000026612 -0.000007693 0.000012243 -0.000041741 0.000029738 -0.000013846 0.000047385 0.000021575 0.000034371 -0.000067585 0.000039605 -0.000020427 0.000011164 -0.000040062 0.000029985 0.000011572 -0.000037531 -0.000031957 0.000001354 -0.000009289 -0.000087434 -0.000004613 -0.000056389 -0.000001879 -0.000002477 0.000009508 -0.000004807 0.000000303 0.000003413 -0.000011674 0.000013438 0.000010633 270.20369999999986 AuxInfo=1/0/N:15,19,13,17,12,10,18,16,11,14,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,14.2/rA:30SOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1;s2s5s10;s3s10;s2s12;s1s5s6;s4s13;s5s7;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264737 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H11N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.20369999999986 0 1 AuxInfo=1/0/N:15,19,13,17,12,10,18,16,11,14,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,14.2/rA:30SOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1;s2s5s10;s3s10;s2s12;s1s5s6;s4s13;s5s7;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13298.inp" -scrdir="/scratch/" chk=000264737-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 000264737 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 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000425 0.000116 0.026998 0.008101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.836135e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1646.5272389392 220 512 220 73 73 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 30 30 30 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 0 270.20369999999986 AuxInfo=1/0/N:15,19,13,17,12,10,18,16,11,14,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,14.2/rA:30SOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1;s2s5s10;s3s10;s2s12;s1s5s6;s4s13;s5s7;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.040357 0.000000 3.674203 3.602897 0.000000 5.020787 2.852801 4.188779 0.000000 2.692700 2.480212 4.397531 3.258825 0.000000 2.887405 4.736302 5.630728 4.613540 2.305736 0.000000 5.161345 3.399891 6.216857 3.117372 2.493938 3.664737 0.000000 6.309649 5.732302 7.975933 4.743627 4.098679 3.782143 2.460458 0.000000 5.986471 6.903282 8.332865 5.944140 4.680861 3.099715 4.240192 2.363331 0.000000 1.909959 2.388879 2.522170 4.009599 2.374186 3.887744 4.636359 6.430433 6.782224 0.000000 2.815001 1.445956 3.697593 3.508091 1.486953 3.656983 3.344970 5.389991 6.161052 1.551098 0.000000 2.912303 2.433932 1.457602 3.091332 2.978558 4.415449 4.777529 6.566742 7.046279 1.556778 2.409067 0.000000 4.142569 1.505276 2.429979 2.479754 3.231146 5.160009 4.318009 6.446042 7.429499 2.439356 2.408427 1.546377 0.000000 1.812135 3.662771 4.513737 4.117578 1.407973 1.333719 3.581079 4.500551 4.330688 2.568494 2.468745 3.284582 4.083971 0.000000 5.183773 2.453715 3.392596 1.458110 3.831776 5.532401 4.137392 6.079560 7.271417 3.753940 3.490117 2.610092 1.535651 4.736662 0.000000 3.916117 3.253417 5.533663 3.222661 1.398066 2.355271 1.363694 2.726356 3.704398 3.743773 2.679984 4.083855 4.066902 2.244735 4.203584 0.000000 3.955223 4.519329 6.163726 4.110910 2.234991 1.416915 2.488347 2.411927 2.446633 4.421747 3.714855 4.795377 5.132664 2.151577 5.235177 1.427257 0.000000 5.343955 5.648514 7.433439 4.810392 3.567992 2.590930 2.873081 1.377975 1.368062 5.816723 5.014715 6.067187 6.268938 3.558390 6.111850 2.424662 1.423731 0.000000 6.164988 4.754763 7.398242 3.956526 3.625343 4.112018 1.371415 1.364388 3.602131 5.886850 4.666590 5.970597 5.571717 4.434261 5.174143 2.264134 2.716846 2.357344 0.000000 2.492749 2.866044 2.637055 4.899884 3.334002 4.850421 5.528003 7.426459 7.795018 1.100313 2.219355 2.210340 2.909197 3.520974 4.392893 4.709472 5.429332 6.832755 6.824100 0.000000 3.309458 2.055587 4.552735 4.457771 2.132717 4.151403 3.685724 5.728450 6.550705 2.267590 1.102332 3.400715 3.286558 3.037993 4.408139 3.134690 4.164693 5.407347 4.975810 2.536833 0.000000 2.900446 2.986312 2.134656 2.663918 2.821498 3.807719 4.480392 5.948973 6.265324 2.193451 2.831455 1.108489 2.187367 2.913158 2.657511 3.707693 4.192422 5.378729 5.513370 3.089571 3.911755 0.000000 4.794972 2.121133 2.442519 3.433138 4.189938 6.167039 5.277972 7.495640 8.520645 2.960002 3.111643 2.173102 1.106260 5.014744 2.188102 5.092366 6.194310 7.350093 6.556800 3.035218 3.779514 3.042392 0.000000 6.098984 2.744893 4.229843 2.130067 4.517919 6.383264 4.394531 6.461319 7.929419 4.529913 4.042212 3.541356 2.166773 5.593428 1.108897 4.754290 5.924038 6.699557 5.394993 5.040464 4.787422 3.734594 2.451545 0.000000 5.556604 3.416170 3.204814 2.062808 4.611066 6.048831 5.067354 6.792098 7.796389 4.248166 4.321890 2.831367 2.168727 5.295070 1.104053 5.029532 5.889166 6.743589 6.006180 4.843696 5.303045 2.753848 2.577472 1.798426 0.000000 3.524547 4.384856 0.989876 4.694929 4.723846 5.560939 6.684110 8.215689 8.299175 2.901308 4.244524 2.016498 3.282298 4.544734 4.107618 5.858756 6.273500 7.535817 7.789401 3.070379 5.113092 2.307313 3.421687 5.038346 3.803466 0.000000 5.084771 2.556577 4.755921 0.999018 2.878578 4.424788 2.225467 4.117107 5.591767 4.067727 3.194648 3.498261 2.741009 3.966311 2.023278 2.604647 3.698296 4.342754 3.155443 4.951464 3.989675 3.201048 3.699905 2.371242 2.899401 5.318878 0.000000 7.164990 5.281847 8.113429 4.399524 4.552649 5.204340 2.095335 2.088527 4.449878 6.717883 5.421247 6.713608 6.107621 5.474929 5.549599 3.257514 3.810255 3.326781 1.093896 7.610518 5.675509 6.309196 7.020183 5.568976 6.393487 8.577257 3.562650 0.000000 5.615777 7.142160 8.202540 6.301305 4.784632 2.811023 4.852197 3.289120 1.017681 6.670965 6.255589 6.999416 7.586785 4.136014 7.557968 4.063895 2.659826 2.073885 4.425749 7.656438 6.661748 6.198837 8.664620 8.317054 8.014161 8.059657 6.050066 5.350884 0.000000 6.999716 7.699609 9.238844 6.572078 5.579975 4.113741 4.792846 2.543454 1.017890 7.739276 7.047754 7.944365 8.237819 5.325761 7.955769 4.487279 3.355824 2.062643 3.900061 8.760079 7.417603 7.142322 9.333724 8.546907 8.473879 9.220703 6.193714 4.556265 1.771847 0.000000 C10H11N5O3S 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 0 270.20369999999986 AuxInfo=1/0/N:15,19,13,17,12,10,18,16,11,14,9,8,7,6,5,4,3,2,1/CRV:2.3,4.3,7.3,8.3,10.3,12.2,13.2,14.2/rA:30SOOONN2N2N2NCCCCC3CC3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s1;s2s5s10;s3s10;s2s12;s1s5s6;s4s13;s5s7;s6s16;s8s9s17;s7s8;s10;s11;s12;s13;s15;s15;s3;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6052620 0.2823325 0.2218213 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 8902 LenP2D= 29270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.15D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1283.70526176468 -1283.09813194190 0.607129822784 -1283.59587281094 -0.497740869043 -1283.92560498314 -0.329732172197 -1283.94658072327 -0.020975740129 -1283.96182277939 -0.015242056122 -1283.96523786112 -0.003415081731 -1283.96577631771 -0.000538456590 -1283.96598743170 -0.000211113993 -1283.96599795728 -0.000010525575 -1283.96600429180 -0.000006334526 -1283.96598051494 0.000023776861 -1283.96598097931 -0.000000464365 -1283.96598091250 0.000000066806 -1283.96598126438 -0.000000351876 -1283.96598128610 -0.000000021721 -1283.96598128762 -0.000000001526 -1283.96598128800 -0.000000000372 -1283.96598128804 -0.000000000047 -1283.96598128803 0.000000000015 -1283.96598129 20 1.279075942001e+03 -6.309088550198e+03 2.099519387969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906085. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 4.49D+02 1.55D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 1.37D+02 1.66D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.02D+00 7.75D-02. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 1.09D-03 2.52D-03. 82 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 2.68D-07 3.38D-05. 18 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 2.07D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 3.43D-15 6.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 463 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.891 8.247 169.380 14.578 -15.043 105.249 413.662 13.726 343.729 55.491 -59.716 195.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2270.600S Tue Mar 6 00:52:12 2018 -88.13216 -18.79949 -18.79034 -18.75365 -14.07774 -14.02969 -14.01875 -14.01074 -14.00251 -10.03187 -10.00861 -10.00108 -9.98945 -9.98520 -9.97555 -9.97083 -9.96705 -9.95146 -9.94922 -7.73288 -5.75580 -5.75184 -5.74174 -0.99599 -0.96721 -0.95769 -0.92163 -0.91131 -0.86901 -0.84371 -0.80506 -0.77782 -0.72640 -0.70915 -0.68783 -0.64305 -0.60799 -0.60245 -0.57275 -0.55183 -0.54561 -0.52957 -0.51186 -0.49624 -0.47103 -0.46877 -0.46105 -0.45525 -0.43223 -0.43026 -0.41739 -0.41504 -0.39846 -0.39005 -0.37947 -0.37583 -0.36420 -0.35871 -0.34686 -0.32955 -0.31672 -0.29913 -0.27966 -0.27715 -0.27287 -0.26269 -0.25284 -0.24825 -0.24314 -0.22944 -0.21977 -0.20965 -0.19934 -0.06676 -0.05315 -0.04633 -0.02079 -0.00671 0.01026 0.04141 0.05892 0.06563 0.07323 0.07990 0.09198 0.09992 0.10111 0.10812 0.12134 0.12500 0.13072 0.13691 0.14342 0.14964 0.15822 0.16650 0.17314 0.18038 0.19446 0.20077 0.20870 0.21399 0.21760 0.22539 0.23488 0.24215 0.25862 0.26231 0.27087 0.27608 0.28957 0.29846 0.30287 0.30982 0.31555 0.32798 0.33351 0.33825 0.34219 0.35168 0.35359 0.36257 0.36843 0.37994 0.39166 0.39634 0.40225 0.40467 0.40801 0.42167 0.43706 0.44510 0.46222 0.46581 0.48479 0.49988 0.50835 0.51097 0.52226 0.54255 0.54971 0.56373 0.56969 0.58578 0.60638 0.62181 0.62732 0.63226 0.64863 0.65554 0.66930 0.68685 0.70933 0.73051 0.74547 0.75076 0.75972 0.77318 0.79038 0.81457 0.82490 0.83416 0.85361 0.86249 0.87815 0.89572 0.90994 0.92946 0.93995 0.96079 0.96510 0.98220 0.98993 1.00620 1.01919 1.05149 1.05519 1.07091 1.08127 1.09296 1.10776 1.14544 1.15882 1.17932 1.20855 1.22522 1.25665 1.28582 1.32270 1.39358 1.44134 1.46719 1.48573 1.54298 1.64288 1.72674 1.81424 5.09489 5.12050 5.18630 7.47977 22.35622 22.41291 22.44179 22.48379 22.49524 22.55016 22.56653 22.60625 22.62091 22.69633 31.44411 31.48685 31.52112 31.53761 31.56214 41.48549 41.50717 41.53707 191.74497 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 S O O O N N N N N C C C C C C C C C C H H H H H H H H H H H 0.323841 -0.235146 -0.436966 -0.449902 -0.172318 -0.014666 -0.078090 -0.054642 -0.611846 -0.651142 -0.024293 -0.045848 -0.074677 -0.212443 -0.350751 0.159339 -0.082097 0.138038 -0.370245 0.318693 0.296693 0.275864 0.244315 0.215025 0.222460 0.356808 0.387535 0.246489 0.344739 0.335235 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 S O O O N N N N N C C C C C C C C C C 0.323841 -0.235146 -0.080158 -0.062367 -0.172318 -0.014666 -0.078090 -0.054642 0.068128 -0.332449 0.272400 0.230016 0.169637 -0.212443 0.086733 0.159339 -0.082097 0.138038 -0.123757 0.00000 6.10052899e-01 9.57557199e-01 -9.77580648e-02 2.25890755e+02 8.24695388e+00 1.69380081e+02 1.45783659e+01 -1.50432278e+01 1.05248507e+02 -7.3231 -0.0016 -0.0015 -0.0010 4.0452 13.3840 47.4474 56.5957 74.0396 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1856 56.5503 74.0344 112.3107 128.1100 145.9493 174.1363 198.3826 213.7519 232.5756 268.4886 289.0228 307.7105 319.4657 360.4052 386.7656 400.0968 420.4454 430.6103 516.0919 532.3656 541.5146 545.0385 565.0935 579.3063 616.7440 630.2981 644.0728 648.8744 665.3306 686.9480 755.6668 772.5727 788.1551 800.8911 828.0062 874.9669 881.2213 931.1468 938.5085 959.5675 969.4731 992.9183 1017.8163 1032.1129 1039.2664 1048.7999 1090.1933 1157.6948 1173.8793 1179.7512 1196.7553 1212.2620 1220.3812 1236.3886 1257.2967 1278.8437 1290.5122 1301.7107 1309.7480 1323.8108 1326.5012 1354.6457 1362.6791 1366.4856 1401.3586 1407.8782 1426.1128 1456.7918 1456.9780 1537.3351 1582.2130 1634.2586 2982.3821 3002.5837 3033.0696 3063.7136 3071.9434 3109.4597 3168.9446 3409.2880 3540.9481 3575.5590 3695.7055 6.8973 5.5393 6.0337 4.7938 7.3499 8.3842 6.4505 5.2965 6.7715 3.5086 5.1903 7.0190 1.1556 5.4781 9.0279 4.7014 5.2962 4.4445 7.7358 1.2375 8.8268 3.5766 1.2175 4.2577 5.3722 1.9290 2.8672 3.4769 6.9958 7.4235 7.8593 5.7753 8.2197 10.9896 5.2304 3.3499 8.7382 2.6443 1.4297 3.0872 2.6107 2.2881 4.5838 4.8357 6.3355 4.1783 2.2619 2.2988 1.8902 1.4304 1.8833 1.7719 2.4977 1.2805 2.1459 1.8313 2.6992 1.3869 1.7791 3.3446 1.4501 1.9764 1.2340 1.7080 1.2514 5.2287 1.4841 3.3521 2.4368 1.3986 7.5121 1.8368 2.8768 1.0647 1.0859 1.0857 1.0884 1.0994 1.0880 1.0922 1.0685 1.0444 1.0665 1.1056 0.0090 0.0104 0.0195 0.0356 0.0711 0.1052 0.1152 0.1228 0.1823 0.1118 0.2204 0.3455 0.0645 0.3294 0.6909 0.4144 0.4995 0.4629 0.8451 0.1942 1.4739 0.6179 0.2131 0.8011 1.0622 0.4323 0.6711 0.8498 1.7354 1.9361 2.1851 1.9431 2.8906 4.0221 1.9767 1.3532 3.9414 1.2099 0.7304 1.6021 1.4163 1.2671 2.6626 2.9515 3.9764 2.6589 1.4659 1.6098 1.4926 1.1614 1.5443 1.4952 2.1626 1.1236 1.9327 1.7057 2.6009 1.3609 1.7761 3.3804 1.4972 2.0490 1.3342 1.8687 1.3768 6.0498 1.7332 4.0167 3.0470 1.7492 10.4604 2.7093 4.5270 5.5796 5.7683 5.8847 6.0189 6.1125 6.1980 6.4620 7.3173 7.7150 8.0335 8.8966 0.4165 2.9007 0.8395 2.6523 6.6922 3.6927 3.7115 8.3828 5.8787 8.8586 3.3053 1.4037 124.7649 4.2331 6.1156 7.3574 6.5438 2.4824 2.4021 287.6965 10.1777 7.5068 4.1881 8.4103 10.4755 53.0179 43.0872 81.0264 31.1829 15.6110 7.0223 5.1960 14.1488 8.3660 16.4385 38.6375 2.7536 16.9167 12.2875 21.0730 25.6177 0.8646 111.7937 8.4571 55.6004 118.0041 12.5633 52.2033 33.4975 6.5663 13.8866 3.7530 69.7628 45.5527 67.4613 48.9222 18.1620 3.1280 25.4274 30.0916 38.7994 30.6201 46.5088 18.5596 1.2369 23.6520 2.0098 133.5067 52.9068 21.9380 83.2887 46.0024 645.8069 56.5924 4.8159 47.3935 16.0359 19.7126 3.0812 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