Gaussian 09 GINC-KIMIK2022 CBGUSER 000244838 EM64L-G09RevD.01 23-Jan-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 280.1488999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9579.inp" -scrdir="/scratch/" chk=000244838.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244838 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 2 2 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 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 9 30 10 31 11 32 12 33 13 34 15 37 14 16 29 14 17 10 11 22 12 23 13 24 14 25 15 26 27 28 17 18 19 20 35 21 36 21 38 39 1.4354 1.0099 1.4259 1.0124 1.4318 1.0117 1.4256 0.9981 1.4136 1.009 1.4376 0.983 1.4149 1.4042 1.0133 1.3474 1.4078 1.5483 1.5518 1.1158 1.5605 1.1171 1.5471 1.1169 1.4995 1.1215 1.5437 1.1197 1.1073 1.1035 1.4417 1.408 1.4105 1.383 1.0854 1.3822 1.0887 1.4228 1.0902 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 13 15 14 14 16 14 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 5 11 11 15 7 7 8 6 6 6 13 13 27 7 7 17 8 8 16 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 6 7 7 7 8 9 9 9 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 20 20 20 21 21 21 30 31 32 33 34 37 16 29 29 17 10 11 22 11 22 22 9 12 23 12 23 23 9 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 8 12 12 13 27 28 27 28 28 17 18 18 16 19 19 20 35 35 21 36 36 21 38 38 20 39 39 109.7844 110.3653 110.0958 111.1474 111.4805 110.2861 106.2158 125.8615 127.8124 105.6201 105.3163 109.213 105.6904 114.5608 109.9745 111.5228 108.8205 110.4386 103.7751 111.9987 109.7263 111.7382 106.2576 109.9645 103.3705 115.3005 111.3698 109.842 106.9434 113.4378 103.1625 110.6115 111.8085 110.6469 111.722 109.406 103.1154 113.0674 108.811 110.2605 112.6526 121.1271 126.2198 109.0167 103.4117 110.9009 113.0399 111.2187 109.005 105.931 132.4457 121.623 109.5794 130.5038 119.9168 116.912 121.0006 122.0875 117.7672 119.774 122.4588 121.951 119.7731 118.2759 121.83 119.8935 118.2766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 16 16 29 29 14 14 29 29 17 17 14 14 1 1 1 11 11 11 22 22 22 1 1 1 10 10 10 22 22 22 2 2 2 9 9 9 23 23 23 3 3 3 9 9 9 24 24 24 4 4 10 10 25 25 5 5 5 11 11 11 26 26 26 7 7 18 18 7 7 17 17 8 8 16 16 16 16 35 35 17 17 36 36 18 18 38 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 14 16 16 16 16 14 14 17 17 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 15 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 10 11 22 9 12 23 9 13 24 10 14 25 11 15 26 13 27 28 8 12 8 12 17 18 17 18 7 12 16 19 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 4 14 25 4 14 25 4 14 25 5 15 26 5 15 26 5 15 26 7 8 7 8 7 8 6 27 28 6 27 28 6 27 28 8 19 8 19 20 35 20 35 21 36 21 36 21 38 21 38 20 39 20 39 19 39 19 39 -136.1579 -12.6654 107.43 -107.9248 15.3973 135.2859 80.4228 -44.9971 -162.2254 94.4541 -27.7658 -147.506 -52.1349 73.8456 -168.8282 -78.8404 160.6452 43.9387 0.0461 -179.7155 176.4652 -3.2965 -0.2266 179.9741 -176.553 3.6477 0.1597 179.9068 -0.3029 179.7308 173.4346 51.0504 -73.6449 53.4144 -68.9697 166.3349 -73.1191 164.4968 39.8014 26.3763 148.4659 -85.5101 144.2043 -93.7061 32.3178 -90.0657 32.0239 158.0478 7.1598 131.1339 -105.0687 128.6174 -107.4085 16.3889 -107.8106 16.1635 139.9609 -170.5854 65.4695 -57.3973 69.3365 -54.6086 -177.4754 -57.4662 178.5887 55.7219 -173.8807 6.3919 65.96 -113.7674 -58.5031 121.7695 172.5954 -72.9996 50.007 -62.1987 52.2063 175.2129 59.8597 174.2646 -62.7288 0.3333 -179.6963 -179.8407 0.1297 179.7062 -0.2471 -0.0671 179.9796 179.8559 -0.2053 -0.1074 179.8313 -0.0119 -179.9882 179.9409 -0.0355 0.0309 179.9947 -179.9061 0.0577 0.0307 -179.9337 -179.9926 0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11193 LenP2D= 35667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.39D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00256 0.00284 0.00425 0.00572 0.00715 0.01090 0.01234 0.01429 0.01665 0.01740 0.01780 0.01824 0.01958 0.02024 0.02061 0.02110 0.02145 0.02190 0.02203 0.02292 0.02515 0.03575 0.04140 0.04370 0.04534 0.04859 0.05037 0.05113 0.05478 0.05575 0.06049 0.06135 0.06173 0.06715 0.06926 0.07598 0.07761 0.07930 0.08497 0.09145 0.11110 0.13967 0.14033 0.15168 0.15747 0.15933 0.16000 0.16001 0.16031 0.16237 0.16877 0.17265 0.17843 0.18632 0.19727 0.20368 0.21170 0.21796 0.21996 0.22552 0.22905 0.23134 0.24138 0.24575 0.24928 0.25363 0.26114 0.27755 0.28064 0.30114 0.31032 0.31502 0.31618 0.31850 0.31983 0.32100 0.32914 0.33286 0.34747 0.34810 0.34867 0.34958 0.35333 0.35551 0.36275 0.37999 0.38450 0.39994 0.40411 0.41053 0.41634 0.42401 0.42716 0.43305 0.43780 0.44246 0.44974 0.45390 0.45794 0.46078 0.47179 0.47274 0.47782 0.49853 0.50758 0.51132 0.53139 0.58395 0.72993 0.97767 RFO step: Lambda=-6.25029757D-07. 1 2 0.00124534 0.00000093 0.00000073 0.00000023 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 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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.78236 1.92150 2.77656 1.90193 2.79774 1.91778 2.77752 1.90838 2.74520 1.92160 2.82135 1.86682 2.61109 2.65243 1.95798 2.54419 2.67378 2.92960 2.97866 2.09249 2.96466 2.09395 2.94784 2.08666 2.84559 2.09044 2.91970 2.10582 2.08123 2.08578 2.72477 2.66443 2.66910 2.66676 2.06844 2.66486 2.06763 2.69530 2.07026 2.06995 1.79237 1.83222 1.90054 1.84247 1.92369 1.92593 1.86696 2.09738 2.31638 1.82742 1.89685 1.88015 1.89935 1.97145 1.89543 1.91938 1.89090 1.87104 1.89737 1.98681 1.91397 1.90159 1.86933 1.94402 1.85886 1.98143 1.90759 1.89846 1.86557 1.87223 1.89460 1.96700 1.92203 1.93892 1.97021 1.83740 1.92301 1.96966 1.87106 1.89173 1.98273 2.18942 2.11026 1.93360 1.83681 1.93966 1.94742 1.90668 1.89893 1.83655 2.31502 2.13161 1.91108 2.27472 2.09739 2.03882 2.12930 2.11507 2.05627 2.10400 2.12292 2.12248 2.08120 2.07951 2.11980 2.08512 2.07826 -2.42253 -0.28095 1.79943 -2.63219 -0.48105 1.57207 1.93014 -0.24600 -2.31347 2.14290 0.02904 -2.06750 0.35893 2.51481 -1.73220 -1.46568 2.71017 0.65751 -0.00631 -3.10573 3.06914 -0.03027 0.00225 -3.13918 -3.06150 0.08026 0.00745 3.10900 -0.00571 3.13574 2.88376 0.80421 -1.33100 0.79832 -1.28123 2.86674 -1.33573 2.86791 0.73269 0.32142 2.47465 -1.68579 2.41646 -1.71349 0.40926 -1.74615 0.40709 2.52983 0.51480 2.56736 -1.54007 2.60562 -1.62501 0.55075 -1.53556 0.51700 2.69276 2.88929 0.80845 -1.27311 0.77750 -1.30334 2.89828 -1.35033 2.85201 0.77045 3.02688 -0.06967 0.97826 -2.11829 -1.18823 1.99841 3.01811 -1.22469 0.87567 -1.10886 0.93153 3.03189 0.96070 3.00109 -1.18174 0.00214 -3.13933 -3.13960 0.00211 3.14114 0.00004 -0.00026 -3.14136 3.13952 -0.00270 -0.00223 3.13874 -0.00139 3.14155 3.13971 -0.00053 0.00062 3.14154 -3.14034 0.00058 0.00124 -3.13968 3.14149 0.00056 -0.00006 -0.00009 -0.00008 -0.00001 -0.00008 -0.00003 0.00003 0.00006 -0.00012 0.00004 0.00018 0.00004 -0.00008 0.00002 0.00009 0.00004 -0.00001 -0.00005 -0.00002 0.00001 0.00007 -0.00002 0.00000 0.00001 -0.00004 -0.00003 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00005 0.00002 0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00005 0.00003 0.00015 0.00000 0.00003 -0.00007 0.00004 0.00000 0.00010 -0.00014 0.00001 0.00004 -0.00004 0.00003 0.00006 -0.00006 0.00002 0.00001 -0.00003 0.00000 -0.00015 0.00009 0.00003 0.00007 0.00001 -0.00006 0.00002 0.00006 -0.00003 -0.00008 -0.00002 0.00005 0.00002 0.00005 0.00000 -0.00004 0.00000 -0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00004 -0.00001 0.00004 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00003 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-0.00113 0.00154 0.00086 0.00072 0.00004 -0.00121 -0.00073 -0.00013 0.00035 -0.00081 -0.00063 0.00004 0.00022 0.00015 0.00021 -0.00033 -0.00026 -0.00002 0.00013 -0.00020 -0.00006 -0.00008 -0.00022 -0.00014 -0.00028 -0.00025 -0.00014 -0.00031 -0.00010 -0.00022 0.00000 -0.00010 -0.00003 -0.00060 0.00017 0.00060 0.00010 -0.00016 0.00002 0.00031 0.00008 -0.00002 -0.00026 0.00019 0.00006 0.00031 -0.00001 -0.00005 0.00003 -0.00014 -0.00005 0.00028 0.00019 -0.00010 -0.00003 0.00002 0.00006 0.00013 0.00002 0.00003 0.00001 0.00003 0.00011 0.00002 0.00003 0.00012 0.00007 0.00034 -0.00005 0.00073 -0.00009 0.00008 -0.00053 0.00042 -0.00007 0.00051 -0.00016 0.00000 0.00004 -0.00015 -0.00023 0.00034 -0.00023 0.00043 0.00002 -0.00012 -0.00040 -0.00015 -0.00003 0.00057 0.00001 -0.00011 -0.00026 0.00011 0.00025 -0.00016 -0.00041 -0.00019 0.00041 0.00034 0.00095 0.00028 -0.00035 -0.00043 -0.00083 0.00002 0.00009 -0.00015 -0.00031 -0.00020 0.00008 0.00022 -0.00019 0.00042 -0.00009 -0.00004 0.00014 0.00007 0.00008 -0.00015 -0.00002 -0.00010 0.00012 0.00005 -0.00008 0.00003 -0.00005 0.00018 -0.00013 0.00004 0.00010 -0.00014 0.00050 0.00076 0.00040 -0.00071 -0.00063 -0.00100 -0.00063 -0.00052 -0.00054 0.00032 0.00062 0.00008 -0.00299 -0.00256 -0.00287 0.00105 0.00108 0.00066 0.00030 0.00139 -0.00008 0.00100 -0.00101 -0.00004 -0.00050 0.00047 0.00056 -0.00046 -0.00119 -0.00055 0.00101 0.00106 0.00166 0.00084 0.00089 0.00149 0.00122 0.00126 0.00186 -0.00029 -0.00043 -0.00083 0.00026 0.00013 -0.00027 -0.00007 -0.00021 -0.00061 0.00001 0.00015 0.00024 0.00029 0.00043 0.00051 -0.00016 -0.00002 0.00007 0.00170 0.00047 0.00198 0.00191 0.00067 0.00218 0.00223 0.00099 0.00250 -0.00140 -0.00025 -0.00146 -0.00031 -0.00121 -0.00006 -0.00162 -0.00193 -0.00140 -0.00075 -0.00106 -0.00053 -0.00205 -0.00236 -0.00182 0.00138 0.00082 0.00054 -0.00003 -0.00112 -0.00072 -0.00001 0.00039 -0.00068 -0.00053 0.00002 0.00016 0.00005 0.00014 -0.00034 -0.00026 0.00003 0.00015 -0.00012 0.00001 -0.00006 -0.00019 -0.00015 -0.00027 2.78211 1.92136 2.77626 1.90183 2.79752 1.91779 2.77742 1.90835 2.74460 1.92177 2.82195 1.86693 2.61092 2.65245 1.95828 2.54427 2.67375 2.92934 2.97885 2.09256 2.96497 2.09394 2.94778 2.08668 2.84545 2.09039 2.91998 2.10601 2.08113 2.08575 2.72479 2.66449 2.66923 2.66678 2.06847 2.66487 2.06765 2.69541 2.07028 2.06998 1.79250 1.83229 1.90088 1.84242 1.92443 1.92584 1.86704 2.09685 2.31680 1.82735 1.89736 1.87999 1.89935 1.97149 1.89528 1.91915 1.89124 1.87080 1.89780 1.98683 1.91385 1.90118 1.86918 1.94399 1.85943 1.98144 1.90748 1.89820 1.86567 1.87248 1.89444 1.96658 1.92184 1.93932 1.97055 1.83835 1.92329 1.96931 1.87063 1.89090 1.98275 2.18951 2.11011 1.93329 1.83661 1.93974 1.94764 1.90649 1.89935 1.83646 2.31498 2.13175 1.91115 2.27480 2.09724 2.03879 2.12920 2.11519 2.05632 2.10392 2.12295 2.12242 2.08138 2.07938 2.11984 2.08522 2.07812 -2.42203 -0.28019 1.79983 -2.63290 -0.48168 1.57106 1.92951 -0.24652 -2.31401 2.14322 0.02966 -2.06742 0.35594 2.51225 -1.73507 -1.46462 2.71125 0.65816 -0.00601 -3.10435 3.06906 -0.02927 0.00124 -3.13921 -3.06200 0.08073 0.00801 3.10854 -0.00690 3.13519 2.88477 0.80527 -1.32934 0.79916 -1.28035 2.86823 -1.33451 2.86917 0.73456 0.32113 2.47423 -1.68661 2.41673 -1.71336 0.40899 -1.74622 0.40688 2.52923 0.51481 2.56751 -1.53983 2.60590 -1.62459 0.55126 -1.53571 0.51698 2.69283 2.89099 0.80892 -1.27114 0.77941 -1.30266 2.90047 -1.34811 2.85300 0.77295 3.02547 -0.06993 0.97680 -2.11860 -1.18944 1.99835 3.01648 -1.22663 0.87427 -1.10961 0.93047 3.03136 0.95865 2.99873 -1.18356 0.00352 -3.13852 -3.13907 0.00209 3.14003 -0.00068 -0.00027 -3.14097 3.13884 -0.00324 -0.00221 3.13890 -0.00134 -3.14150 3.13937 -0.00078 0.00065 -3.14149 -3.14045 0.00059 0.00118 -3.13987 3.14134 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000040 0.005017 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.200451e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 9 30 10 31 11 32 12 33 13 34 15 37 14 16 29 14 17 10 11 22 12 23 13 24 14 25 15 26 27 28 17 18 19 20 35 21 36 21 38 39 1.4724 1.0168 1.4693 1.0065 1.4805 1.0148 1.4698 1.0099 1.4527 1.0169 1.493 0.9879 1.3817 1.4036 1.0361 1.3463 1.4149 1.5503 1.5762 1.1073 1.5688 1.1081 1.5599 1.1042 1.5058 1.1062 1.545 1.1144 1.1013 1.1037 1.4419 1.41 1.4124 1.4112 1.0946 1.4102 1.0941 1.4263 1.0955 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 10 11 12 13 15 14 14 16 14 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 14 5 5 5 11 11 15 7 7 8 6 6 6 13 13 27 7 7 17 8 8 16 16 16 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 6 7 7 7 8 9 9 9 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 20 20 20 21 21 21 30 31 32 33 34 37 16 29 29 17 10 11 22 11 22 22 9 12 23 12 23 23 9 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 8 12 12 13 27 28 27 28 28 17 18 18 16 19 19 20 35 35 21 36 36 21 38 38 20 39 39 102.6954 104.9782 108.8927 105.5657 110.2195 110.3476 106.969 120.1709 132.719 104.7037 108.6814 107.7244 108.8247 112.9559 108.6003 109.9725 108.3405 107.2025 108.7112 113.8359 109.6625 108.9528 107.1048 111.3839 106.505 113.5276 109.2969 108.7737 106.8891 107.2711 108.5525 112.7007 110.1244 111.0918 112.8846 105.275 110.1801 112.8531 107.2039 108.388 113.6023 125.4445 120.9089 110.7873 105.2414 111.1344 111.5789 109.2449 108.8006 105.2267 132.6408 122.1325 109.4967 130.3318 120.1715 116.8157 121.9999 121.1844 117.8155 120.5502 121.6343 121.6089 119.2441 119.1469 121.4558 119.4688 119.0754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 37 37 37 16 16 29 29 14 14 29 29 17 17 14 14 1 1 1 11 11 11 22 22 22 1 1 1 10 10 10 22 22 22 2 2 2 9 9 9 23 23 23 3 3 3 9 9 9 24 24 24 4 4 10 10 25 25 5 5 5 11 11 11 26 26 26 7 7 18 18 7 7 17 17 8 8 16 16 16 16 35 35 17 17 36 36 18 18 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 14 14 14 14 16 16 16 16 14 14 17 17 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 15 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 10 11 22 9 12 23 9 13 24 10 14 25 11 15 26 13 27 28 8 12 8 12 17 18 17 18 7 12 16 19 2 12 23 2 12 23 2 12 23 3 13 24 3 13 24 3 13 24 4 14 25 4 14 25 4 14 25 5 15 26 5 15 26 5 15 26 7 8 7 8 7 8 6 27 28 6 27 28 6 27 28 8 19 8 19 20 35 20 35 21 36 21 36 21 38 21 38 20 39 20 39 19 39 19 -138.8009 -16.0971 103.0999 -150.8135 -27.562 90.0727 110.5889 -14.0946 -132.5519 122.7789 1.6641 -118.4589 20.5654 144.0878 -99.2479 -83.9771 155.2816 37.6724 -0.3617 -177.9453 175.849 -1.7346 0.1288 -179.8616 -175.4111 4.5986 0.427 178.1326 -0.3273 179.6648 165.2271 46.0778 -76.2608 45.7402 -73.4092 164.2522 -76.5317 164.3189 41.9803 18.4159 141.787 -96.5885 138.4532 -98.1756 23.4489 -100.0468 23.3243 144.9488 29.496 147.0988 -88.2394 149.2908 -93.1064 31.5554 -87.9808 29.622 154.2838 165.5442 46.3209 -72.9439 44.5475 -74.6758 166.0594 -77.3685 163.4083 44.1434 173.4272 -3.9919 56.0499 -121.3692 -68.0805 114.5004 172.9248 -70.1697 50.1719 -63.5328 53.3728 173.7144 55.0441 171.9497 -67.7087 0.1225 -179.8706 -179.8859 0.121 179.9742 0.0024 -0.0148 -179.9866 179.881 -0.155 -0.1275 179.8364 -0.0797 -180.0023 179.8924 -0.0302 0.0356 -180.003 -179.928 0.0334 0.0713 -179.8903 179.994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626417 0.000000 2.503727 4.303532 0.000000 4.117217 2.479815 4.913574 0.000000 4.511640 2.600964 3.683916 4.380326 0.000000 4.184019 5.179632 2.719836 6.768306 3.657636 0.000000 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0.12389 0.06432 1.17432 0.81398 0.76043 0.29386 0.81552 0.84389 0.93829 -0.06545 0.17036 -0.03135 1.17433 0.81396 0.76211 0.38809 0.91483 0.82937 0.85895 -0.07169 0.20557 0.10913 1.17430 0.81411 0.74705 0.52560 0.91886 0.81083 0.91945 0.05403 0.23548 0.18090 1.17434 0.81405 0.75221 0.54069 0.91128 0.78841 0.93480 0.06577 0.21490 0.15565 1.17438 0.81414 0.75516 0.51213 0.92228 0.78764 0.90905 0.03125 0.23249 0.07340 1.17437 0.81415 0.75353 0.51172 0.93926 0.79085 0.89467 0.15290 0.21582 -0.01722 0.51839 0.26135 0.51322 0.23738 0.51454 0.20639 0.50702 0.23450 0.51133 0.25114 0.51602 0.26345 0.51433 0.23964 0.47614 0.16722 0.45498 0.17007 0.45116 0.15161 0.45491 0.17323 0.46515 0.15213 0.45677 0.17537 0.51863 0.24078 0.51556 0.23308 0.48614 0.14967 0.51838 0.25449 0.51860 0.25258 2.4981 1.3868 -2.9454 4.1036 -104.1706 -130.7532 -124.8378 -0.8053 -5.7402 0.3809 15.7499 -10.8326 -4.9173 -0.8053 -5.7402 0.3809 91.3456 6.9857 -49.0587 9.8399 22.0399 -78.6046 -36.6232 -3.5814 -10.9777 15.4793 -7515.0413 -523.2081 -1213.5491 -132.9265 -457.4061 -45.0725 144.5124 -122.6363 98.9157 -1707.9000 -1784.4298 -340.4759 31.1889 11.9628 -61.1854 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 0 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718031 0.000000 2.500930 4.266268 0.000000 4.311028 2.533468 5.237486 0.000000 4.361986 2.610662 3.790162 5.007066 0.000000 4.429630 5.550320 2.635746 7.295187 3.719452 0.000000 2.709667 4.563884 4.910393 3.728634 6.329288 7.118275 0.000000 4.473222 4.527004 6.270940 2.646941 6.912807 8.558818 2.282849 0.000000 1.472360 2.448609 2.459499 3.780856 2.950900 3.998849 3.535970 4.713926 0.000000 2.456309 1.469295 3.729439 2.441589 3.358254 5.407202 3.166231 3.609072 1.550280 0.000000 2.462812 2.851198 1.480501 4.234491 2.511209 3.067971 4.685767 5.679148 1.576237 2.606533 0.000000 2.877766 2.446122 4.099531 1.469802 4.595684 6.292582 2.567069 2.482510 2.613492 1.568833 3.288021 0.000000 3.764606 3.235328 2.511851 5.224594 1.452697 2.500697 6.076312 6.961749 2.623162 3.538954 1.559928 4.536056 0.000000 3.137456 3.722034 4.967654 2.396249 5.865112 7.242721 1.381728 1.346325 3.444248 2.559706 4.434024 1.505820 5.774088 0.000000 4.143122 4.465115 2.916397 6.537480 2.383294 1.492994 6.728828 7.965802 3.287510 4.526393 2.587000 5.666257 1.545036 6.704788 0.000000 4.044618 5.732893 6.275454 4.573710 7.648423 8.471740 1.403605 2.332977 4.899636 4.398652 6.088471 3.701238 7.465446 2.238599 8.088218 0.000000 4.914807 5.692567 6.980342 4.043076 7.942461 9.259032 2.261022 1.414902 5.469371 4.585212 6.580681 3.636181 7.920005 2.186677 8.752234 1.441887 0.000000 4.875517 7.006904 7.152021 5.982282 8.752808 9.232599 2.576676 3.672414 5.917668 5.620776 7.142767 5.059382 8.507545 3.632108 8.950724 1.409955 2.495922 0.000000 6.292965 6.958496 8.379000 5.172058 9.284015 10.662296 3.603492 2.565881 6.863794 5.928731 7.989909 4.978042 9.316496 3.576637 10.147494 2.474087 1.412430 2.901813 0.000000 6.240716 8.042775 8.505044 6.764349 9.965515 10.625838 3.773231 4.208520 7.203662 6.734292 8.438322 6.064802 9.801847 4.568158 10.303421 2.403046 2.813744 1.411188 2.474290 0.000000 6.836555 8.023029 9.039568 6.428498 10.199932 11.265174 4.167076 3.785089 7.605902 6.863819 8.804520 6.032511 10.157716 4.547578 10.835657 2.795137 2.417108 2.477018 1.410183 1.426291 0.000000 2.108578 2.821645 3.051355 4.590890 2.725568 3.840794 4.195196 5.450895 1.107301 2.173606 2.214264 3.535431 2.652700 4.239349 2.900614 5.467452 6.108415 6.361990 7.458140 7.646785 8.119975 0.000000 2.842119 2.105047 4.585559 2.919226 3.956727 6.077828 3.041836 3.478432 2.187969 1.108072 3.542818 2.195056 4.335092 2.606964 5.109612 4.072335 4.264364 5.208557 5.522629 6.252080 6.384251 2.396596 0.000000 3.016222 2.641302 2.083277 3.574778 2.902363 3.933862 4.718369 5.321178 2.203212 2.622061 1.104210 2.869629 2.182054 4.194166 3.507143 6.086584 6.371493 7.260036 7.754066 8.476816 8.689923 3.053588 3.706910 0.000000 2.788177 2.939833 3.438694 2.102061 4.645154 5.839555 2.963610 3.181960 2.686062 2.208878 2.879611 1.106212 4.272543 2.165660 5.436819 4.169675 4.243953 5.457042 5.585746 6.526966 6.581006 3.762356 3.077590 2.286316 0.000000 4.583937 3.852235 2.841558 5.626314 2.114000 2.694934 6.823524 7.567654 3.542881 4.327856 2.168742 5.089281 1.114350 6.422529 2.171438 8.220792 8.603623 9.305196 9.996839 10.587892 10.894088 3.734424 5.232156 2.380855 4.657279 0.000000 3.679847 4.453653 3.121281 6.517587 2.735135 2.075212 6.241918 7.644263 2.956056 4.268364 2.809147 5.525794 2.202664 6.376460 1.101339 7.541087 8.300281 8.304454 9.668148 9.656467 10.262095 2.288394 4.648567 3.863240 5.441770 3.099861 0.000000 5.178315 4.988784 3.975511 7.246325 2.535814 2.153046 7.702463 8.828966 4.204879 5.286125 3.528982 6.513304 2.174759 7.611561 1.103749 9.049913 9.661501 9.927011 11.044385 11.262037 11.763071 3.693388 5.807003 4.332876 6.346624 2.545071 1.792966 0.000000 1.831685 4.483664 4.148249 4.168591 5.853646 6.248239 1.036116 3.238788 2.928713 3.023653 4.084420 2.795553 5.461259 2.102791 5.946655 2.239832 3.286743 3.074852 4.598604 4.421026 5.030034 3.528807 3.002329 4.317546 2.998811 6.250291 5.413839 6.951963 0.000000 1.016816 4.255737 1.723742 4.876732 4.489328 3.817341 3.453574 5.206929 1.964636 3.184271 2.260522 3.475452 3.579767 3.869529 3.853878 4.762976 5.661903 5.518992 7.034371 6.901101 7.548889 2.601731 3.755327 2.866881 3.065653 4.250152 3.547043 4.947542 2.559365 0.000000 4.335720 1.006459 4.926349 1.833248 3.470430 6.417869 4.675728 4.146154 3.244218 1.983980 3.578419 2.327832 4.069756 3.593972 5.396458 5.721905 5.435409 7.070238 6.617851 7.986609 7.794662 3.754405 2.529049 3.097445 2.900292 4.525086 5.439648 5.910092 4.803540 4.887073 0.000000 3.190692 4.873736 1.014847 6.136979 3.835261 1.690872 5.768139 7.219234 3.061715 4.461131 2.048120 5.027348 2.445547 5.900301 2.351337 7.122611 7.896565 7.920432 9.295791 9.300766 9.907328 3.344961 5.248270 2.814964 4.425545 2.706644 2.668963 3.367842 4.931650 2.401465 5.626340 0.000000 4.809134 3.382368 6.025150 1.009869 5.929038 8.167489 3.610745 1.956822 4.484815 3.099373 5.113293 1.994181 6.168416 2.237012 7.423643 4.160187 3.361145 5.552154 4.341477 6.160020 5.662929 5.261504 3.296196 4.504926 2.719963 6.613547 7.318144 8.155201 4.274040 5.453019 2.671617 6.954541 0.000000 4.121484 1.627461 3.944696 4.065132 1.016868 4.464871 5.722669 6.060043 2.656060 2.608047 2.493952 3.800625 2.040941 5.104783 3.213259 6.997577 7.155120 8.177797 8.466769 9.324262 9.451081 2.646094 3.229940 2.618909 3.984303 2.667414 3.410623 3.521383 5.388516 4.411046 2.463129 4.236872 4.974284 0.000000 4.716620 7.337012 6.959964 6.606871 8.803835 8.889247 2.942639 4.528118 5.909590 5.891692 7.118103 5.509401 8.452526 4.215212 8.717930 2.195837 3.495689 1.094572 3.996364 2.188415 3.472116 6.263477 5.505366 7.375284 5.804826 9.277305 8.013405 9.707207 3.076568 5.266578 7.536634 7.634723 6.307547 8.340424 0.000000 7.065077 7.245971 9.039960 5.261598 9.702280 11.345983 4.442381 2.887537 7.484125 6.390235 8.544137 5.368109 9.826438 4.122371 10.766432 3.470513 2.182460 3.995950 1.094141 3.472593 2.191870 8.104264 6.010130 8.200576 6.006171 10.454094 10.346406 11.624861 5.469011 7.809904 6.767526 9.983240 4.321940 8.822221 5.090504 0.000000 5.306807 6.094361 3.264602 7.849080 4.077597 0.987881 7.960065 9.292735 4.799598 6.120346 3.669136 6.951816 2.889814 7.997463 2.056850 9.330406 10.062234 10.131120 11.471742 11.518948 12.121752 4.693172 6.858597 4.367376 6.430961 2.711911 2.880120 2.324022 7.122264 4.654975 6.914969 2.339196 8.764615 4.890471 9.809986 12.117596 0.000000 7.020241 9.040906 9.284689 7.846441 10.865332 11.327343 4.712941 5.303346 8.063981 7.701118 9.310951 7.097899 10.664989 5.613662 11.064899 3.401751 3.908953 2.168454 3.454229 1.095535 2.180960 8.445278 7.189395 9.413142 7.525691 11.472967 10.367187 12.027790 5.237956 7.636133 9.030203 10.032205 7.254365 10.268131 2.513230 4.363786 12.238424 0.000000 7.931138 9.010630 10.129017 7.336841 11.239456 12.360093 5.260970 4.713067 8.685774 7.898789 9.886020 7.049943 11.232182 5.584613 11.920586 3.890183 3.413944 3.455779 2.169850 2.180042 1.095368 9.185108 7.389987 9.747082 7.607711 11.963746 11.338692 12.838864 6.123365 8.641197 8.732636 11.000409 6.508489 10.469214 4.360288 2.523020 13.216973 2.492178 0.000000 0.7320059 0.1379219 0.1225081 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= 236 236 236 236 236 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11166 LenP2D= 35505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.89D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1065.33648776745 -1065.35335470800 -0.016866940554 -1065.63905959278 -0.285704884785 -1065.65445364342 -0.015394050638 -1065.69215718845 -0.037703545023 -1065.69582281894 -0.003665630491 -1065.69606040023 -0.000237581296 -1065.69609470891 -0.000034308675 -1065.69609734751 -0.000002638602 -1065.69614995593 -0.000052608422 -1065.69615037781 -0.000000421877 -1065.69615034075 0.000000037059 -1065.69615048438 -0.000000143630 -1065.69615049980 -0.000000015419 -1065.69615050053 -0.000000000735 -1065.69615050063 -0.000000000090 -1065.69615050066 -0.000000000030 -1065.69615050 17 1.061512608648e+03 -6.029753269537e+03 2.135140432368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.82835418e-01 5.45605711e-01 -1.15881585e+00 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020927757 -0.008177367 -0.026335519 0.018612679 -0.000483222 0.028388670 0.008476849 -0.009621997 -0.037589921 -0.007900611 -0.014571801 0.027189216 0.002723407 0.008983893 0.033137796 0.005916095 -0.001147112 -0.033098999 -0.015735340 -0.005448694 0.020427771 0.011814383 -0.002675268 0.003443585 -0.007231000 0.011717509 0.005528339 0.002566520 0.019108054 -0.010271991 0.000793403 -0.006146843 0.008872884 0.001197925 -0.006262170 -0.012778729 0.005729425 -0.002128880 -0.000059936 -0.009108794 0.001416659 -0.015708578 -0.004538988 0.002808501 0.008406819 0.001602404 -0.002013935 0.003802162 0.006457425 0.002547438 -0.007079374 0.019930406 -0.001969043 -0.002692780 0.013392266 -0.006711633 0.014316786 -0.019426250 0.002151731 0.002105584 -0.014284169 0.006016674 -0.011646021 0.000425722 -0.004806818 0.006483294 0.000150390 -0.008353416 -0.006642975 0.002685277 0.009281054 0.002802559 -0.004196754 0.012013659 0.000620810 -0.005355080 0.005643094 -0.006761720 0.002478106 -0.002061774 0.006729918 -0.000839312 -0.000956358 0.004850468 0.012230060 0.001511991 -0.002562537 0.004596486 0.005716253 0.008890544 -0.007393215 0.008003139 -0.006637236 0.001176135 -0.003791239 0.008180665 -0.001424567 -0.002414435 -0.005512056 -0.001728923 -0.007852461 -0.001823828 0.000804327 0.002145158 -0.006486063 -0.001865267 -0.000840158 0.003286280 0.004199730 -0.002072470 -0.001983770 -0.002070522 0.001328215 -0.002964267 -0.003932873 0.000114074 0.001172152 0.037589921 0.010423713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1065.73061235207 -1065.73069330427 -0.000080952200 -1065.73069156485 0.000001739424 -1065.73077093621 -0.000079371357 -1065.73077131610 -0.000000379893 -1065.73077129691 0.000000019191 -1065.73077146796 -0.000000171056 -1065.73077148935 -0.000000021385 -1065.73077148990 -0.000000000553 -1065.73077148997 -0.000000000068 -1065.73077149002 -0.000000000047 -1065.73077149 11 1.060863476568e+03 -6.006031619740e+03 2.123668269733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806768 -18.783901 -18.777691 -18.776960 -18.774072 -18.744272 -14.048137 -14.001852 -9.981804 -9.976847 -9.976182 -9.972233 -9.971855 -9.968350 -9.967891 -9.948494 -9.933918 -9.914309 -9.908727 -9.907680 -9.905476 -0.976574 -0.970933 -0.957032 -0.946890 -0.930290 -0.923696 -0.915036 -0.810263 -0.772465 -0.728995 -0.705411 -0.681939 -0.677004 -0.652023 -0.618604 -0.575555 -0.570624 -0.556542 -0.544923 -0.531730 -0.511177 -0.499730 -0.490140 -0.479396 -0.470939 -0.456782 -0.452435 -0.444165 -0.428927 -0.425050 -0.416030 -0.401424 -0.395938 -0.394600 -0.390341 -0.382634 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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 1.13226 0.85959 0.92956 0.93406 1.14995 1.29212 1.01625 0.44640 0.50228 0.28526 1.13223 0.85964 0.92653 0.92940 1.14702 1.25859 1.06324 0.44659 0.47360 0.31936 1.13228 0.85956 0.93204 0.93090 1.17100 1.28855 0.99349 0.41262 0.51798 0.28459 1.13229 0.85953 0.93483 0.93060 1.11309 1.29930 1.03804 0.36430 0.51463 0.33058 1.13229 0.85952 0.93810 0.91476 1.19552 1.23358 1.02400 0.40429 0.48334 0.28525 1.13231 0.85959 0.93854 0.90869 1.10813 1.23837 1.10158 0.33924 0.46157 0.39320 1.15916 0.83103 0.83120 0.75060 1.00252 1.08664 1.03165 0.15274 0.36195 0.22542 1.15972 0.83037 0.87375 0.77715 0.90394 0.96084 1.06758 -0.05143 0.31805 0.31403 1.17444 0.81405 0.74154 0.56765 0.82992 0.94860 0.76544 0.03960 0.15651 0.03773 1.17448 0.81400 0.74569 0.56181 0.83607 0.91833 0.78108 0.02931 0.12373 0.06091 1.17447 0.81402 0.74097 0.58906 0.88981 0.92719 0.71957 0.06440 0.18349 0.05587 1.17437 0.81395 0.73713 0.60693 0.90804 0.89973 0.76389 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0.14783 0.51565 0.25915 0.51567 0.25822 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 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.547723 -0.556225 -0.523003 -0.517196 -0.470661 -0.481225 -0.432910 -0.154017 -0.075496 -0.045418 -0.158849 -0.155301 -0.117199 0.108188 -0.380586 0.289504 0.010324 -0.377485 -0.346591 -0.214030 -0.230289 0.238992 0.237344 0.257797 0.258101 0.207983 0.242987 0.252164 0.389175 0.394135 0.412126 0.388135 0.391812 0.397019 0.240203 0.247004 0.369890 0.225206 0.226116 0.00000 8.65094700e-01 2.05885279e-01 -9.52334790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1989 0.5233 -2.4206 3.3118 -100.1843 -129.3125 -127.7084 -7.0576 -7.1857 -3.2624 18.8841 -10.2441 -8.6400 -7.0576 -7.1857 -3.2624 105.3574 1.1893 -37.5450 7.6153 -17.7225 -83.3124 -34.6999 -3.3724 -15.9307 7.6758 -7305.6582 -543.8605 -1331.0968 -320.7080 -432.1348 -108.5734 169.6862 4.0465 139.6760 -1684.0875 -1808.7738 -343.7947 -36.6347 8.1753 -114.4238 0 -1065.7307715 6.645E-9 7.855E-5 14.0398756,-7.6162481,-6.4236275,-5.247146,-5.3423835,-2.4255508 C01 [X(C13H18N2O6)] 0.8650947 0.2058853 -0.9523348 @ 0.000192416 -0.000062956 -0.000073964 -0.000080572 -0.000062696 -0.000040721 -0.000041742 0.000055720 0.000082093 0.000081237 -0.000034871 -0.000011955 -0.000017595 -0.000132439 -0.000174910 0.000006176 -0.000059565 -0.000158783 -0.000139215 -0.000085168 0.000082499 -0.000025933 0.000045635 0.000050407 -0.000210721 0.000002957 -0.000004535 0.000229108 0.000127187 0.000043231 0.000104714 -0.000058963 -0.000200293 -0.000186049 -0.000138585 0.000048238 -0.000069984 0.000154859 0.000312970 0.000155180 0.000066803 -0.000181344 0.000009017 0.000137592 0.000076275 -0.000038344 0.000073413 0.000047550 0.000074078 -0.000072695 -0.000002912 0.000003122 0.000025116 -0.000003109 -0.000039182 -0.000001701 -0.000021948 0.000004206 0.000021601 -0.000041801 -0.000010803 -0.000018412 0.000034840 0.000001350 0.000007648 0.000021951 -0.000022259 -0.000026788 -0.000049356 -0.000001244 0.000022915 0.000048650 0.000044731 0.000043632 0.000033247 0.000021794 -0.000035593 -0.000074926 -0.000007073 -0.000048033 -0.000000606 -0.000003405 -0.000022576 0.000023681 0.000109764 0.000015210 -0.000014139 -0.000057941 0.000046283 0.000054442 -0.000001221 0.000012189 -0.000001589 -0.000049663 0.000016470 -0.000023869 -0.000052241 -0.000012694 0.000020003 -0.000003530 0.000005281 0.000095724 0.000015811 0.000005754 -0.000004547 0.000002408 -0.000010090 0.000005677 0.000034678 -0.000018999 0.000003167 -0.000019167 0.000003221 0.000007802 -0.000011908 0.000013339 -0.000007142 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000244838 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11867.inp" -scrdir="/scratch/" chk=000244838-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 000244838 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 2 2 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 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| 0.000352 0.000103 0.017460 0.006521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.188636e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.7691175275 246 576 246 79 79 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 39 39 39 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 0 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.718031 0.000000 2.500930 4.266267 0.000000 4.311028 2.533468 5.237486 0.000000 4.361987 2.610662 3.790162 5.007066 0.000000 4.429630 5.550320 2.635747 7.295188 3.719452 0.000000 2.709667 4.563884 4.910393 3.728634 6.329288 7.118275 0.000000 4.473222 4.527003 6.270940 2.646940 6.912806 8.558818 2.282849 0.000000 1.472360 2.448609 2.459500 3.780856 2.950900 3.998850 3.535970 4.713925 0.000000 2.456309 1.469294 3.729439 2.441589 3.358254 5.407203 3.166231 3.609071 1.550280 0.000000 2.462812 2.851197 1.480501 4.234491 2.511209 3.067971 4.685767 5.679148 1.576237 2.606533 0.000000 2.877766 2.446122 4.099531 1.469801 4.595685 6.292583 2.567069 2.482509 2.613492 1.568833 3.288021 0.000000 3.764606 3.235327 2.511851 5.224594 1.452697 2.500697 6.076312 6.961748 2.623162 3.538954 1.559928 4.536056 0.000000 3.137456 3.722034 4.967653 2.396249 5.865112 7.242721 1.381728 1.346325 3.444248 2.559707 4.434024 1.505819 5.774088 0.000000 4.143122 4.465115 2.916397 6.537480 2.383294 1.492994 6.728828 7.965801 3.287510 4.526394 2.587000 5.666258 1.545037 6.704789 0.000000 4.044618 5.732893 6.275453 4.573710 7.648423 8.471740 1.403605 2.332978 4.899636 4.398653 6.088471 3.701238 7.465446 2.238599 8.088218 0.000000 4.914807 5.692567 6.980341 4.043076 7.942461 9.259031 2.261021 1.414902 5.469370 4.585211 6.580680 3.636180 7.920004 2.186676 8.752234 1.441886 0.000000 4.875517 7.006904 7.152021 5.982282 8.752808 9.232600 2.576676 3.672415 5.917668 5.620777 7.142767 5.059382 8.507545 3.632108 8.950725 1.409955 2.495922 0.000000 6.292965 6.958496 8.378999 5.172058 9.284015 10.662297 3.603491 2.565882 6.863793 5.928730 7.989909 4.978042 9.316496 3.576637 10.147494 2.474087 1.412430 2.901812 0.000000 6.240716 8.042774 8.505044 6.764348 9.965515 10.625838 3.773231 4.208520 7.203662 6.734291 8.438322 6.064802 9.801847 4.568158 10.303421 2.403045 2.813743 1.411188 2.474290 0.000000 6.836554 8.023030 9.039568 6.428498 10.199932 11.265175 4.167076 3.785090 7.605902 6.863820 8.804520 6.032511 10.157716 4.547579 10.835657 2.795137 2.417109 2.477017 1.410184 1.426291 0.000000 2.108578 2.821644 3.051355 4.590889 2.725568 3.840794 4.195197 5.450895 1.107300 2.173606 2.214263 3.535432 2.652699 4.239350 2.900613 5.467452 6.108414 6.361991 7.458141 7.646785 8.119976 0.000000 2.842119 2.105047 4.585558 2.919225 3.956727 6.077828 3.041836 3.478432 2.187968 1.108071 3.542818 2.195056 4.335092 2.606964 5.109612 4.072336 4.264364 5.208558 5.522629 6.252080 6.384252 2.396596 0.000000 3.016223 2.641302 2.083277 3.574778 2.902362 3.933862 4.718370 5.321178 2.203213 2.622062 1.104210 2.869630 2.182054 4.194166 3.507142 6.086584 6.371493 7.260037 7.754066 8.476816 8.689924 3.053587 3.706910 0.000000 2.788176 2.939832 3.438693 2.102061 4.645154 5.839555 2.963610 3.181960 2.686062 2.208878 2.879610 1.106211 4.272543 2.165660 5.436819 4.169675 4.243953 5.457042 5.585747 6.526967 6.581006 3.762355 3.077589 2.286316 0.000000 4.583938 3.852234 2.841558 5.626314 2.114000 2.694935 6.823524 7.567654 3.542882 4.327856 2.168743 5.089281 1.114350 6.422529 2.171438 8.220793 8.603623 9.305196 9.996839 10.587892 10.894088 3.734424 5.232155 2.380855 4.657279 0.000000 3.679848 4.453653 3.121281 6.517587 2.735135 2.075212 6.241919 7.644263 2.956057 4.268364 2.809147 5.525795 2.202664 6.376460 1.101340 7.541088 8.300281 8.304454 9.668148 9.656467 10.262096 2.288394 4.648567 3.863240 5.441770 3.099861 0.000000 5.178316 4.988784 3.975512 7.246324 2.535813 2.153047 7.702464 8.828966 4.204879 5.286125 3.528982 6.513305 2.174759 7.611561 1.103750 9.049913 9.661501 9.927012 11.044384 11.262037 11.763071 3.693387 5.807002 4.332876 6.346624 2.545071 1.792966 0.000000 1.831685 4.483664 4.148249 4.168591 5.853646 6.248239 1.036117 3.238788 2.928713 3.023654 4.084420 2.795553 5.461259 2.102792 5.946655 2.239832 3.286742 3.074852 4.598604 4.421026 5.030034 3.528807 3.002329 4.317546 2.998812 6.250292 5.413839 6.951963 0.000000 1.016815 4.255736 1.723742 4.876732 4.489327 3.817342 3.453574 5.206929 1.964636 3.184271 2.260522 3.475452 3.579767 3.869529 3.853878 4.762976 5.661902 5.518992 7.034370 6.901100 7.548889 2.601730 3.755327 2.866882 3.065653 4.250152 3.547044 4.947542 2.559365 0.000000 4.335721 1.006460 4.926348 1.833249 3.470430 6.417869 4.675728 4.146154 3.244218 1.983980 3.578419 2.327832 4.069756 3.593972 5.396458 5.721906 5.435409 7.070239 6.617851 7.986609 7.794663 3.754405 2.529050 3.097445 2.900291 4.525085 5.439648 5.910091 4.803541 4.887073 0.000000 3.190693 4.873736 1.014848 6.136979 3.835261 1.690872 5.768139 7.219234 3.061716 4.461132 2.048120 5.027349 2.445547 5.900301 2.351337 7.122611 7.896565 7.920432 9.295791 9.300766 9.907329 3.344961 5.248270 2.814964 4.425545 2.706645 2.668964 3.367843 4.931650 2.401466 5.626340 0.000000 4.809134 3.382369 6.025150 1.009869 5.929039 8.167490 3.610745 1.956821 4.484815 3.099374 5.113294 1.994181 6.168417 2.237012 7.423644 4.160187 3.361145 5.552154 4.341478 6.160020 5.662930 5.261505 3.296196 4.504926 2.719963 6.613547 7.318145 8.155201 4.274041 5.453019 2.671618 6.954541 0.000000 4.121485 1.627461 3.944696 4.065132 1.016868 4.464871 5.722670 6.060042 2.656061 2.608047 2.493952 3.800626 2.040942 5.104784 3.213259 6.997578 7.155120 8.177797 8.466769 9.324262 9.451081 2.646094 3.229940 2.618908 3.984303 2.667414 3.410623 3.521382 5.388517 4.411047 2.463129 4.236872 4.974285 0.000000 4.716621 7.337012 6.959964 6.606871 8.803835 8.889248 2.942639 4.528119 5.909590 5.891692 7.118103 5.509401 8.452526 4.215213 8.717930 2.195837 3.495689 1.094572 3.996364 2.188415 3.472116 6.263478 5.505367 7.375284 5.804827 9.277306 8.013405 9.707207 3.076568 5.266578 7.536635 7.634724 6.307547 8.340425 0.000000 7.065076 7.245971 9.039959 5.261597 9.702280 11.345983 4.442380 2.887538 7.484125 6.390235 8.544136 5.368109 9.826438 4.122371 10.766432 3.470512 2.182460 3.995950 1.094141 3.472593 2.191871 8.104265 6.010130 8.200576 6.006171 10.454094 10.346406 11.624861 5.469010 7.809903 6.767527 9.983240 4.321939 8.822221 5.090504 0.000000 5.306807 6.094361 3.264602 7.849080 4.077597 0.987881 7.960065 9.292735 4.799599 6.120347 3.669136 6.951816 2.889814 7.997463 2.056850 9.330406 10.062234 10.131120 11.471742 11.518948 12.121753 4.693171 6.858597 4.367376 6.430961 2.711912 2.880120 2.324022 7.122264 4.654975 6.914969 2.339196 8.764616 4.890471 9.809986 12.117595 0.000000 7.020240 9.040906 9.284688 7.846440 10.865332 11.327343 4.712940 5.303346 8.063980 7.701117 9.310950 7.097898 10.664988 5.613661 11.064898 3.401750 3.908953 2.168454 3.454228 1.095535 2.180959 8.445278 7.189395 9.413142 7.525691 11.472967 10.367187 12.027789 5.237956 7.636133 9.030203 10.032205 7.254364 10.268131 2.513230 4.363786 12.238423 0.000000 7.931138 9.010629 10.129016 7.336840 11.239456 12.360093 5.260970 4.713067 8.685773 7.898789 9.886019 7.049942 11.232182 5.584612 11.920585 3.890182 3.413944 3.455779 2.169849 2.180042 1.095368 9.185108 7.389987 9.747082 7.607711 11.963746 11.338691 12.838863 6.123364 8.641196 8.732636 11.000409 6.508489 10.469214 4.360288 2.523019 13.216973 2.492178 0.000000 C13H18N2O6 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 0 280.1488999999998 AuxInfo=1/0/N:20,21,18,19,15,16,17,13,11,9,10,12,14,7,8,6,5,3,1,2,4/CRV:1.3,2.3,3.3,4.3,6.3,7.3,13.3,15.2/rA:39OOOOOONN2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s5s11;s7s8s12;s6s13;s7;s8s16;s16;s17;s18;s19s20;s9;s10;s11;s12;s13;s15;s15;s7;s1;s2;s3;s4;s5;s18;s19;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7320059 0.1379219 0.1225081 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= 13203 NPrTT= 67656 LenC2= 11166 LenP2D= 35505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.89D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1065.40618120313 -1065.41631483970 -0.010133636577 -1065.68241013134 -0.266095291633 -1065.70258422399 -0.020174092656 -1065.72649725643 -0.023913032443 -1065.73042250290 -0.003925246465 -1065.73061454920 -0.000192046296 -1065.73063877249 -0.000024223291 -1065.73079703785 -0.000158265362 -1065.73079702891 0.000000008937 -1065.73079757420 -0.000000545285 -1065.73079768276 -0.000000108560 -1065.73079770502 -0.000000022263 -1065.73079770588 -0.000000000862 -1065.73079770602 -0.000000000142 -1065.73079770604 -0.000000000015 -1065.73079771 16 1.060863355868e+03 -6.006031284019e+03 2.123668012918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063850. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.82D+02 1.00D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.12D+02 2.41D+00. 117 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.29D-01 7.38D-02. 117 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 2.48D-04 1.33D-03. 85 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 4.12D-08 2.40D-05. 8 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 4.63D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 1.50D-15 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.428 10.547 167.767 9.140 6.840 104.748 401.743 13.196 336.325 21.630 18.685 178.208 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3400.600S 2018-01-24T00:22:19.000+01:00 -18.80677 -18.78390 -18.77770 -18.77696 -18.77406 -18.74428 -14.04814 -14.00186 -9.98181 -9.97686 -9.97619 -9.97224 -9.97185 -9.96836 -9.96790 -9.94849 -9.93391 -9.91431 -9.90872 -9.90768 -9.90547 -0.97658 -0.97094 -0.95703 -0.94689 -0.93029 -0.92369 -0.91504 -0.81027 -0.77246 -0.72900 -0.70542 -0.68194 -0.67700 -0.65202 -0.61861 -0.57556 -0.57062 -0.55654 -0.54492 -0.53173 -0.51118 -0.49973 -0.49014 -0.47940 -0.47094 -0.45678 -0.45244 -0.44417 -0.42893 -0.42505 -0.41603 -0.40142 -0.39594 -0.39460 -0.39034 -0.38264 -0.37630 -0.36703 -0.36617 -0.34500 -0.33193 -0.32660 -0.31988 -0.31635 -0.30632 -0.30209 -0.29974 -0.28041 -0.27796 -0.26847 -0.25291 -0.24961 -0.24246 -0.23627 -0.23151 -0.21426 -0.21057 -0.20611 -0.05488 -0.02038 -0.01482 0.00046 0.00982 0.04229 0.07075 0.07870 0.08042 0.08822 0.09866 0.10291 0.10817 0.11058 0.11269 0.11674 0.12368 0.13174 0.13262 0.13449 0.14341 0.14643 0.15399 0.16048 0.16142 0.16837 0.17205 0.18696 0.18959 0.19320 0.20375 0.21090 0.21526 0.21956 0.22391 0.23859 0.25068 0.25975 0.27033 0.27268 0.27541 0.28380 0.28565 0.29753 0.31568 0.32152 0.32775 0.33058 0.33113 0.34232 0.34485 0.35182 0.36216 0.36472 0.37069 0.37876 0.38220 0.38675 0.39060 0.39409 0.39551 0.40090 0.40413 0.41280 0.42598 0.42961 0.44348 0.44964 0.45416 0.47691 0.48119 0.49265 0.50286 0.51160 0.54185 0.55078 0.57405 0.58558 0.59518 0.60071 0.60746 0.61279 0.61685 0.62345 0.62914 0.63852 0.66227 0.66816 0.67620 0.69794 0.70018 0.70393 0.73378 0.74715 0.75887 0.77592 0.79620 0.80304 0.82138 0.84944 0.85150 0.87674 0.88494 0.89744 0.90506 0.91595 0.92490 0.94229 0.95225 0.95485 0.97634 0.98288 0.98567 0.99109 1.00540 1.01997 1.02432 1.04113 1.05138 1.06665 1.08116 1.08869 1.10703 1.12783 1.14106 1.14554 1.17163 1.19388 1.21645 1.23871 1.24903 1.26483 1.27748 1.29013 1.29965 1.37178 1.37813 1.45044 1.46120 1.50455 1.61321 1.62629 1.70122 1.74343 1.80175 1.84262 22.32247 22.42029 22.45184 22.50151 22.53980 22.56256 22.57424 22.61224 22.63309 22.63554 22.64202 22.67243 22.76909 31.49956 31.56590 41.43610 41.49177 41.50145 41.53646 41.54611 41.56591 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 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.547757 -0.556230 -0.522963 -0.517157 -0.470684 -0.481222 -0.432789 -0.153880 -0.075025 -0.045672 -0.159237 -0.155180 -0.117070 0.107690 -0.380580 0.289429 0.010348 -0.377430 -0.346589 -0.214022 -0.230291 0.238891 0.237504 0.257837 0.258130 0.207971 0.242976 0.252148 0.389171 0.394140 0.412145 0.388144 0.391825 0.397026 0.240199 0.246996 0.369894 0.225201 0.226111 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 O O O O O O N N C C C C C C C C C C C C C -0.153617 -0.144085 -0.134818 -0.125332 -0.073658 -0.111328 -0.043618 -0.153880 0.163866 0.191833 0.098600 0.102950 0.090901 0.107690 0.114544 0.289429 0.010348 -0.137231 -0.099593 0.011179 -0.004180 0.00000 8.80285904e-01 -9.54587430e-01 1.07610720e-01 2.58428326e+02 1.05465510e+01 1.67767268e+02 9.13991480e+00 6.84037763e+00 1.04748385e+02 -8.7303 -3.4231 -0.0008 -0.0004 0.0010 8.2627 28.6065 42.8838 53.1170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2419 42.8734 53.0911 65.7104 77.0955 91.2451 132.2510 166.0154 174.0213 190.5123 207.2670 227.8681 261.5537 264.4048 312.1405 322.3461 327.2697 352.7055 374.8437 398.5962 417.5833 424.7710 437.4857 469.0744 496.4961 520.0814 547.6761 563.1921 578.2741 582.1427 592.1172 619.0457 629.7020 672.5165 705.3830 720.4597 753.3065 759.4483 770.7207 796.9698 827.6404 845.7968 860.2675 871.8376 884.4620 891.1382 919.8318 938.4766 942.1479 968.0767 974.4744 978.0794 988.6669 999.7617 1004.2964 1023.9561 1032.5130 1042.6520 1044.1915 1075.4432 1110.8419 1125.6261 1134.1636 1159.9433 1192.9358 1224.2275 1230.9370 1244.6355 1263.3885 1269.4551 1270.6003 1280.7363 1294.2086 1303.0187 1307.7644 1312.8154 1319.0546 1329.5973 1349.8960 1361.0644 1376.7076 1405.5877 1406.8019 1433.8765 1437.6700 1444.7652 1446.9113 1464.6289 1468.8253 1475.0644 1520.3916 1591.7779 1634.2700 2920.4123 2987.3246 3000.4701 3009.9153 3032.7002 3036.6134 3080.8429 3098.8846 3112.9488 3132.5577 3146.3271 3149.3712 3160.6324 3172.3874 3243.2688 3307.3589 3318.5362 3603.7901 5.8667 5.9064 5.8479 6.5079 6.3615 6.3050 6.5816 2.6727 5.5292 7.3373 7.0367 5.4150 5.2768 5.8601 2.0792 3.3151 2.0402 4.7208 5.7228 5.1577 6.0685 4.5180 3.7198 5.0826 5.8960 3.4075 4.7098 4.6425 4.7064 3.8215 1.4490 4.7372 2.9448 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