Gaussian 09 GINC-KIMIK2158 CBGUSER 000161650 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.11219999999986 0 1 AuxInfo=1/0/N:19,18,16,14,11,13,12,15,17,8,10,9,5,3,2,6,7,4,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s2s11;s3s12;s1s13;s1s4s11;s5s14;s6s8s9;s4;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s18;s18;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18585.inp" -scrdir="/scratch/" chk=000161650.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000161650 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 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 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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 19 19 19 14 15 12 28 13 29 15 18 16 33 17 10 11 17 27 10 17 19 12 15 20 13 21 14 22 16 23 24 25 26 30 31 32 34 35 36 1.4317 1.4297 1.4291 0.9724 1.4255 0.9724 1.4264 1.4193 1.4156 0.9725 1.2353 1.2357 1.4449 1.3938 1.0136 1.4912 1.4038 1.4574 1.5309 1.5318 1.099 1.532 1.0966 1.5332 1.0974 1.5264 1.0976 1.0971 1.0951 1.0938 1.0946 1.0932 1.0938 1.0931 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 13 15 16 11 11 17 10 10 17 7 8 8 8 12 12 15 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 16 1 1 1 4 4 11 5 5 5 14 14 25 6 6 8 4 4 4 30 30 31 9 9 9 34 34 35 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 28 29 18 33 17 27 27 17 19 19 9 12 15 20 15 20 20 11 13 21 13 21 21 12 14 22 14 22 22 13 16 23 16 23 23 4 11 24 11 24 24 14 25 26 25 26 26 8 9 9 30 31 32 31 32 32 34 35 36 35 36 36 113.4489 108.1443 107.4565 111.347 107.6304 122.0393 117.2884 120.4068 120.1574 118.4637 121.3786 113.6049 111.3134 111.1746 107.7167 110.9009 107.5622 107.9923 108.693 108.7225 106.7606 110.4429 111.4873 110.6086 108.0058 110.3253 107.4933 111.2941 109.6793 109.9477 110.8596 106.997 109.1593 112.0369 110.2071 107.4475 111.9638 109.9415 107.2981 110.4527 108.1627 108.9096 108.5294 107.7857 108.5559 111.4427 111.6199 108.7921 121.8516 122.7175 115.4308 110.7806 111.758 107.994 110.1224 108.172 107.8782 111.2585 109.1035 109.0945 108.663 108.6728 110.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 28 28 28 29 29 29 18 18 18 15 15 15 33 33 33 17 17 17 27 27 27 11 11 27 27 17 19 10 10 19 19 10 10 10 17 17 17 8 8 8 15 15 15 20 20 20 8 8 8 12 12 12 20 20 20 2 2 2 11 11 11 21 21 21 3 3 3 12 12 12 22 22 22 1 1 1 13 13 13 23 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 18 18 18 16 16 16 11 11 11 11 11 11 17 17 17 17 10 10 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 16 23 4 11 24 11 13 21 12 14 22 1 11 24 30 31 32 14 25 26 12 15 20 12 15 20 6 9 6 9 7 7 6 8 6 8 34 35 36 34 35 36 2 13 21 2 13 21 2 13 21 1 4 24 1 4 24 1 4 24 3 14 22 3 14 22 3 14 22 1 16 23 1 16 23 1 16 23 5 25 26 5 25 26 5 25 26 60.0619 -177.5033 -61.5196 61.7401 -61.4305 -179.7292 59.813 -60.4518 -179.806 57.7876 179.6314 -60.4876 57.1166 179.9979 -60.9002 56.9525 -66.2532 175.2455 -58.2457 62.5799 -179.7398 -147.5399 88.2796 -29.8518 38.3604 -85.8201 156.0485 0.0072 179.9096 173.9266 -6.171 179.9995 -0.2017 179.7883 -0.1132 -0.0046 -179.906 179.9752 60.0991 -60.1425 -0.2286 -120.1047 119.6538 64.8502 -175.9568 -52.5602 -170.8148 -51.6218 71.7748 -52.9313 66.2616 -170.3418 -179.1875 56.7598 -61.8881 56.3986 -67.6542 173.6979 -61.2227 174.7245 56.0766 -69.5277 169.2282 47.3395 171.2972 50.0531 -71.8356 47.3926 -73.8515 164.2598 -173.267 67.2791 -52.3025 -53.3883 -172.8422 67.5761 68.3445 -51.1094 -170.6911 57.8345 -60.7042 177.4294 179.5309 60.9922 -60.8742 -59.2824 -177.8211 60.3125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9695 LenP2D= 31105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.54D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00412 0.00562 0.00708 0.00902 0.01030 0.01061 0.01201 0.01282 0.01304 0.01386 0.01436 0.01480 0.01632 0.02503 0.03033 0.03312 0.03669 0.04010 0.04174 0.04491 0.04798 0.05011 0.05168 0.05411 0.05435 0.05941 0.06118 0.06359 0.06886 0.07030 0.07252 0.07634 0.07795 0.08279 0.09121 0.10187 0.10721 0.10932 0.11582 0.12069 0.13831 0.13984 0.14653 0.15571 0.15930 0.16000 0.16011 0.16015 0.16042 0.16168 0.16421 0.16768 0.17429 0.18202 0.18726 0.19388 0.19842 0.21930 0.22006 0.23889 0.25186 0.25300 0.26397 0.26856 0.27466 0.28675 0.29233 0.29829 0.30278 0.33454 0.33936 0.33984 0.34007 0.34029 0.34198 0.34305 0.34325 0.34361 0.34389 0.34404 0.34475 0.34511 0.34642 0.36529 0.37586 0.38760 0.39771 0.41306 0.42052 0.42132 0.42410 0.44875 0.45671 0.47319 0.49861 0.51940 0.52904 0.54394 0.59685 0.81675 0.86315 RFO step: Lambda=-2.40689933D-08. 1 2 0.00143012 0.00000098 0.00000097 0.00000077 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 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 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 2.83704 2.73355 2.76758 1.89937 2.76103 1.87757 2.75867 2.78514 2.77116 1.87495 2.40841 2.41029 2.79281 2.57156 1.94270 2.65176 2.72709 2.78357 2.93605 2.93890 2.09364 2.91102 2.09852 2.89188 2.10260 2.88767 2.09175 2.09601 2.09860 2.07864 2.09478 2.08761 2.07852 2.07602 2.08493 2.08539 1.99026 1.92795 1.85828 1.98387 1.86563 2.14587 2.04112 2.09407 2.03272 2.13069 2.11959 1.98636 1.98000 1.86131 1.90445 1.95939 1.87401 1.88225 1.96730 1.82325 1.92779 1.94109 1.90068 1.90218 1.91881 1.89053 1.93011 1.93446 1.88071 1.90952 1.86741 1.83248 1.89874 1.99731 1.93561 1.92625 1.97222 1.96607 1.81465 1.84766 1.92372 1.94172 1.93588 1.94068 1.85681 1.91376 1.91128 1.90432 2.18287 2.08491 2.01539 1.93284 1.93226 1.84369 1.91404 1.91889 1.92121 1.87722 1.91675 1.91829 1.93109 1.93235 1.88837 1.09497 -3.05917 -0.99717 1.12076 -0.97232 -3.07661 -0.51389 -2.62356 1.61665 0.85224 2.96836 -1.22244 1.07181 -3.05162 -0.95000 0.98601 -1.14094 3.06290 -1.00479 1.12972 -3.08200 -1.25441 2.86273 0.83395 1.81700 -0.34904 -2.37782 0.09326 -3.05319 -2.97610 0.16063 -3.12647 -0.00460 -3.14013 0.00603 0.02105 -3.11598 -3.13776 1.04281 -1.03273 -0.01686 -2.11948 2.08817 1.32719 -2.91506 -0.81856 -2.84427 -0.80333 1.29316 -0.77845 1.26249 -2.92420 2.98313 0.81951 -1.27034 0.80444 -1.35918 2.83415 -1.25650 2.86307 0.77321 -1.10449 3.08912 1.00026 3.05168 0.96210 -1.12675 0.95608 -1.13350 3.06083 3.10754 1.08557 -1.10732 -1.06921 -3.09119 0.99911 1.00231 -1.01967 3.07063 1.03019 -1.11990 3.07431 3.07231 0.92222 -1.16676 -1.01310 3.11999 1.03102 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00002 -0.00002 0.00001 0.00010 0.00000 -0.00005 0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00005 0.00001 0.00010 0.00006 0.00001 0.00000 0.00002 -0.00007 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00021 -0.00001 0.00000 -0.00002 0.00020 -0.00004 -0.00019 0.00004 -0.00003 -0.00001 -0.00003 0.00000 -0.00009 0.00011 0.00020 -0.00015 -0.00007 -0.00016 -0.00008 0.00010 0.00021 -0.00001 -0.00006 -0.00003 -0.00002 -0.00002 0.00005 -0.00003 0.00005 -0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00007 -0.00003 0.00000 -0.00001 0.00005 0.00003 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00013 -0.00005 -0.00008 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00043 0.00048 0.00044 -0.00001 -0.00005 0.00001 -0.00244 -0.00256 -0.00250 0.00039 0.00042 0.00045 -0.00011 -0.00009 -0.00010 -0.00002 -0.00005 -0.00003 -0.00017 -0.00015 -0.00016 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0.00001 0.00001 0.00003 0.00061 0.00075 0.00064 -0.00001 -0.00012 0.00000 -0.00275 -0.00289 -0.00283 0.00040 0.00040 0.00042 -0.00021 -0.00018 -0.00020 -0.00022 -0.00024 -0.00023 -0.00048 -0.00042 -0.00045 0.00153 0.00131 0.00141 0.00131 0.00110 0.00120 -0.00035 -0.00025 -0.00013 -0.00003 0.00003 0.00009 0.00033 0.00024 0.00027 0.00018 -0.00033 -0.00032 -0.00034 -0.00027 -0.00026 -0.00027 0.00102 0.00091 0.00103 0.00110 0.00098 0.00110 0.00104 0.00093 0.00104 -0.00059 -0.00062 -0.00067 -0.00070 -0.00073 -0.00078 -0.00061 -0.00064 -0.00069 -0.00073 -0.00074 -0.00076 -0.00060 -0.00061 -0.00064 -0.00071 -0.00072 -0.00074 -0.00015 -0.00025 -0.00016 -0.00017 -0.00027 -0.00018 -0.00015 -0.00025 -0.00016 0.00000 0.00002 -0.00003 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 2.83694 2.73356 2.76758 1.89940 2.76111 1.87757 2.75854 2.78521 2.77117 1.87494 2.40838 2.41033 2.79284 2.57155 1.94271 2.65170 2.72715 2.78361 2.93616 2.93904 2.09363 2.91100 2.09853 2.89182 2.10257 2.88766 2.09176 2.09601 2.09860 2.07864 2.09476 2.08760 2.07851 2.07601 2.08492 2.08539 1.99017 1.92756 1.85823 1.98391 1.86561 2.14613 2.04100 2.09392 2.03276 2.13069 2.11956 1.98636 1.98002 1.86124 1.90449 1.95959 1.87388 1.88218 1.96716 1.82310 1.92789 1.94135 1.90064 1.90216 1.91878 1.89055 1.93009 1.93447 1.88072 1.90953 1.86734 1.83255 1.89877 1.99743 1.93561 1.92611 1.97220 1.96604 1.81464 1.84778 1.92374 1.94164 1.93580 1.94066 1.85682 1.91386 1.91129 1.90431 2.18303 2.08484 2.01530 1.93280 1.93222 1.84365 1.91410 1.91892 1.92123 1.87721 1.91673 1.91827 1.93110 1.93236 1.88840 1.09559 -3.05842 -0.99653 1.12075 -0.97244 -3.07661 -0.51664 -2.62645 1.61382 0.85264 2.96877 -1.22201 1.07160 -3.05180 -0.95020 0.98579 -1.14117 3.06267 -1.00526 1.12929 -3.08245 -1.25289 2.86405 0.83537 1.81831 -0.34794 -2.37662 0.09291 -3.05344 -2.97623 0.16060 -3.12644 -0.00451 -3.13980 0.00627 0.02132 -3.11580 -3.13809 1.04248 -1.03306 -0.01713 -2.11974 2.08790 1.32822 -2.91414 -0.81754 -2.84317 -0.80235 1.29426 -0.77741 1.26342 -2.92316 2.98254 0.81889 -1.27102 0.80374 -1.35991 2.83337 -1.25711 2.86243 0.77252 -1.10521 3.08838 0.99950 3.05108 0.96149 -1.12739 0.95537 -1.13422 3.06009 3.10740 1.08532 -1.10748 -1.06938 -3.09146 0.99893 1.00216 -1.01992 3.07047 1.03019 -1.11989 3.07427 3.07233 0.92226 -1.16677 -1.01310 3.12001 1.03098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.006507 0.001430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.119767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 19 19 19 14 15 12 28 13 29 15 18 16 33 17 10 11 17 27 10 17 19 12 15 20 13 21 14 22 16 23 24 25 26 30 31 32 34 35 36 1.5013 1.4465 1.4645 1.0051 1.4611 0.9936 1.4598 1.4738 1.4664 0.9922 1.2745 1.2755 1.4779 1.3608 1.028 1.4033 1.4431 1.473 1.5537 1.5552 1.1079 1.5404 1.1105 1.5303 1.1126 1.5281 1.1069 1.1092 1.1105 1.1 1.1085 1.1047 1.0999 1.0986 1.1033 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 12 13 15 16 11 11 17 10 10 17 7 8 8 8 12 12 15 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 16 1 1 1 4 4 11 5 5 5 14 14 25 6 6 8 4 4 4 30 30 31 9 9 9 34 34 35 1 2 3 4 5 8 8 8 9 9 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 28 29 18 33 17 27 27 17 19 19 9 12 15 20 15 20 20 11 13 21 13 21 21 12 14 22 14 22 22 13 16 23 16 23 23 4 11 24 11 24 24 14 25 26 25 26 26 8 9 9 30 31 32 31 32 32 34 35 36 35 36 36 114.0332 110.4636 106.4714 113.6676 106.8927 122.9492 116.9474 119.9815 116.4665 122.0798 121.4438 113.8103 113.4455 106.6452 109.1168 112.265 107.3726 107.8451 112.7182 104.4644 110.4544 111.2165 108.9007 108.9869 109.9397 108.3192 110.587 110.8364 107.757 109.4072 106.9948 104.9936 108.7899 114.4376 110.9023 110.3659 113.0 112.6475 103.9716 105.8633 110.221 111.2521 110.9178 111.1929 106.3876 109.6506 109.5082 109.1097 125.0693 119.4568 115.4733 110.7434 110.7101 105.6355 109.6664 109.9441 110.0772 107.5569 109.8217 109.9097 110.6432 110.7154 108.1955 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 28 28 28 29 29 29 18 18 18 15 15 15 33 33 33 17 17 17 27 27 27 11 11 27 27 17 19 10 10 19 19 10 10 10 17 17 17 8 8 8 15 15 15 20 20 20 8 8 8 12 12 12 20 20 20 2 2 2 11 11 11 21 21 21 3 3 3 12 12 12 22 22 22 1 1 1 13 13 13 23 23 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 14 14 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 18 18 18 16 16 16 11 11 11 11 11 11 17 17 17 17 10 10 17 17 17 17 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 13 16 23 4 11 24 11 13 21 12 14 22 1 11 24 30 31 32 14 25 26 12 15 20 12 15 20 6 9 6 9 7 7 6 8 6 8 34 35 36 34 35 36 2 13 21 2 13 21 2 13 21 1 4 24 1 4 24 1 4 24 3 14 22 3 14 22 3 14 22 1 16 23 1 16 23 1 16 23 5 25 26 5 25 26 5 25 62.7374 -175.2776 -57.1338 64.2149 -55.7101 -176.2767 -29.4435 -150.3191 92.6272 48.8298 170.0747 -70.0404 61.4101 -174.8448 -54.4308 56.4943 -65.3708 175.4912 -57.57 64.728 -176.5854 -71.8725 164.0226 47.7819 104.1063 -19.9986 -136.2393 5.3434 -174.935 -170.5181 9.2036 -179.1337 -0.2635 -179.916 0.3456 1.206 -178.5323 -179.7805 59.7484 -59.1709 -0.966 -121.4371 119.6436 76.0425 -167.0204 -46.9002 -162.9645 -46.0274 74.0928 -44.6019 72.3352 -167.5446 170.9208 46.9546 -72.7854 46.0911 -77.8751 162.3849 -71.9922 164.0417 44.3017 -63.2824 176.9936 57.3109 174.8485 55.1245 -64.5582 54.7794 -64.9447 175.3726 178.049 62.1983 -63.4447 -61.2615 -177.1121 57.2449 57.4279 -58.4227 175.9343 59.0254 -64.1656 176.1449 176.0303 52.8393 -66.8502 -58.0465 178.7625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.11219999999986 AuxInfo=1/0/N:19,18,16,14,11,13,12,15,17,8,10,9,5,3,2,6,7,4,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s2s11;s3s12;s1s13;s1s4s11;s5s14;s6s8s9;s4;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s18;s18;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.128137 0.000000 3.683948 2.880560 0.000000 2.367299 4.333195 4.449777 0.000000 2.730258 6.104922 4.280048 4.375291 0.000000 4.477721 4.392985 6.451444 4.339933 7.176546 0.000000 7.536106 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0 0 0 0 0 0 262.11219999999986 AuxInfo=1/0/N:19,18,16,14,11,13,12,15,17,8,10,9,5,3,2,6,7,4,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s2s11;s3s12;s1s13;s1s4s11;s5s14;s6s8s9;s4;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s18;s18;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185084 0.000000 3.723250 2.815648 0.000000 2.423584 4.487322 4.721356 0.000000 2.808648 6.186322 4.340825 4.454940 0.000000 5.373004 2.752068 5.462403 4.878370 7.976909 0.000000 7.327379 6.632665 8.620911 5.391259 9.807285 4.590943 0.000000 3.734883 3.179512 4.972883 2.629688 6.376962 2.338600 3.927898 0.000000 6.095442 4.608236 6.930656 4.687350 8.734399 2.348574 2.245231 2.371414 0.000000 6.099579 5.461004 7.411083 4.274696 8.627574 3.586347 1.275470 2.653934 1.403251 0.000000 2.498721 2.513238 3.835620 2.406427 5.161378 2.905529 5.394774 1.477893 3.769896 4.119375 0.000000 2.912378 1.464539 2.458218 3.107650 4.990823 3.269723 6.275954 2.534819 4.538163 5.036931 1.553688 0.000000 2.436961 2.375893 1.461075 3.645877 3.851345 4.639798 7.705905 3.870510 6.025095 6.450032 2.553273 1.540445 0.000000 1.501297 3.756714 2.425313 2.998515 2.466893 5.622271 7.922812 4.241024 6.570618 6.686848 2.963319 2.528214 1.530315 0.000000 1.446534 3.866598 4.274290 1.459826 4.125088 4.375536 5.890695 2.433013 4.746068 4.669649 1.555199 2.581399 2.925037 2.472904 0.000000 2.403325 4.945106 2.988759 4.308883 1.466432 6.996658 9.410710 5.718188 8.064058 8.176185 4.373923 3.918579 2.571336 1.528088 3.740327 0.000000 4.949818 3.261159 5.629589 3.972773 7.607443 1.274476 3.550446 1.360808 1.443114 2.420066 2.494725 3.219782 4.677984 5.352571 3.726932 6.815413 0.000000 2.953284 5.897161 5.723518 1.473835 4.262603 6.291315 6.171583 3.991408 5.873149 5.210008 3.770396 4.473778 4.709101 3.656609 2.455742 4.605407 5.323396 0.000000 7.449628 5.382650 7.934704 6.146268 10.102444 2.842178 2.701707 3.741298 1.473000 2.516823 5.032540 5.638296 7.142899 7.859074 6.144873 9.341559 2.543640 7.343924 0.000000 2.834575 2.629050 4.200689 3.345593 5.528542 2.796547 5.867077 2.117565 4.069370 4.620077 1.107907 2.160866 2.867387 3.458135 2.168438 4.663185 2.730234 4.576513 5.173558 0.000000 3.377581 2.124796 2.661883 2.909393 5.173448 3.684924 6.016254 2.693079 4.517385 4.844147 2.182868 1.110489 2.172390 2.803475 2.934220 4.239235 3.414514 4.249765 5.643232 3.070469 0.000000 2.647731 2.559965 2.125085 4.300431 4.141109 4.685156 8.141346 4.222159 6.324089 6.871208 2.804567 2.157872 1.112648 2.170576 3.250788 2.814204 4.907217 5.327878 7.367522 2.670570 3.076697 0.000000 2.132994 4.102106 2.719629 2.644998 2.717890 5.868461 7.655747 4.277922 6.516767 6.478905 3.276078 2.765433 2.185361 1.106907 2.707120 2.176602 5.440175 3.206208 7.839693 4.039600 2.584402 3.098747 0.000000 2.024215 4.657348 5.269205 2.116752 4.621769 4.697157 5.869212 2.806118 4.879574 4.713680 2.213454 3.528598 3.858180 3.375373 1.109158 4.424859 3.999845 2.683167 6.258821 2.428052 3.974352 3.952515 3.704866 0.000000 2.668116 5.015629 3.301615 4.918697 2.135687 7.037637 9.809451 5.991790 8.317767 8.549773 4.551336 4.194027 2.774694 2.170180 4.048857 1.110533 6.997186 5.292395 9.537077 4.572651 4.758421 2.558237 3.093548 4.570990 0.000000 3.375534 5.175261 2.720857 4.996621 2.066529 7.490835 10.013618 6.351235 8.634819 8.790786 5.049232 4.285081 2.876392 2.160463 4.594789 1.099971 7.380775 5.332478 9.864336 5.403500 4.459399 3.251362 2.499441 5.391330 1.800844 0.000000 3.893159 4.038212 5.484634 2.161984 6.398695 3.241723 3.469422 1.028031 2.534949 2.239803 2.148962 3.173625 4.408710 4.472061 2.490425 5.946917 2.075288 3.365064 4.003211 2.939679 3.054568 4.896471 4.306249 2.792085 6.354195 6.594164 0.000000 4.651512 1.005105 3.812041 4.673401 6.922462 1.790402 5.965373 2.802258 3.829871 4.841871 2.535166 2.045575 3.224197 4.487732 4.060027 5.754759 2.513832 6.129248 4.479034 2.516819 2.629985 3.303630 4.809344 4.696879 5.790313 6.082918 3.750228 0.000000 4.412200 2.330049 0.993567 5.242781 5.307809 5.073226 8.555923 5.009083 6.731597 7.374707 4.001811 2.516476 1.986234 3.269626 4.760023 3.926753 5.430659 6.389847 7.585946 4.269905 2.769384 2.422656 3.563707 5.731298 4.103721 3.676954 5.638349 3.321104 0.000000 3.300582 6.447293 6.513177 2.135014 4.775195 6.513905 6.130351 4.224761 5.967633 5.232023 4.091939 5.086050 5.353400 4.339174 2.710475 5.202522 5.510039 1.108509 7.424288 4.712744 5.027630 5.798990 4.101397 2.461144 5.728202 6.055601 3.585768 6.569021 7.152755 0.000000 2.694224 6.117107 5.438413 2.131705 3.294829 6.922068 7.232266 4.721106 6.780932 6.226896 4.186415 4.656781 4.528940 3.221601 2.776504 3.865127 6.078382 1.104718 8.249214 4.931789 4.478883 5.141574 2.772078 3.105384 4.622042 4.567827 4.246302 6.506093 6.227394 1.809268 0.000000 3.948822 6.436816 6.274615 2.062957 5.018843 6.725912 5.993380 4.416755 6.013515 5.178568 4.462908 5.042110 5.414889 4.423674 3.359365 5.397080 5.667644 1.099904 7.451159 5.376848 4.594515 6.156795 3.753139 3.651073 6.190636 5.987904 3.623896 6.639396 6.908833 1.808415 1.806774 0.000000 2.371544 6.237056 4.799794 4.074885 0.992180 7.731472 9.369253 6.025981 8.370726 8.204497 4.855858 4.988607 4.018894 2.603215 3.643663 1.995096 7.290265 3.763151 9.764033 5.159766 5.255061 4.205478 2.950700 3.939036 2.404853 2.877433 6.006290 6.863678 5.718180 4.083417 2.844908 4.637775 0.000000 7.470128 4.907803 7.613924 6.475975 10.119113 2.331875 3.768977 3.910831 2.086357 3.391488 4.984110 5.431279 6.891216 7.790516 6.279365 9.227219 2.563875 7.778914 1.098581 4.970023 5.568295 7.011470 7.879343 6.449189 9.332648 9.709362 4.420785 3.940763 7.157512 7.904099 8.597677 7.991755 9.827738 0.000000 8.011096 6.272390 8.835128 6.711883 10.731565 3.604755 2.698814 4.373576 2.118762 2.822764 5.675078 6.473737 7.939746 8.579949 6.667247 10.040703 3.268917 7.801233 1.103295 5.710303 6.550353 8.088869 8.603110 6.606915 10.189121 10.641229 4.555891 5.347189 8.523316 7.733539 8.755036 7.922493 10.309556 1.810735 0.000000 8.077589 5.870749 8.313608 6.571805 10.621619 3.598844 2.696055 4.355098 2.120056 2.820457 5.688358 6.120883 7.657516 8.361924 6.770267 9.872114 3.259526 7.741517 1.103543 5.979497 5.941331 8.002714 8.216110 6.985827 10.160716 10.315700 4.479099 5.031091 7.941035 7.913366 8.661395 7.704357 10.342276 1.811726 1.787580 0.000000 0.6603459 0.2011442 0.1629645 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= 215 215 216 216 216 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9658 LenP2D= 30906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.66D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1042.20502205673 -1042.16649027194 0.038531784794 -1039.73052419487 2.435966077071 -1039.73060863035 -0.000084435481 -1036.47098121772 3.259627412631 -1040.29684226212 -3.825861044403 -1007.73673270413 32.560109557991 -1040.00685198152 -32.270119277392 -1042.41148123504 -2.404629253520 -1042.23515244881 0.176328786233 -1040.29192268232 1.943229766490 -1042.59750671458 -2.305584032268 -1042.62162900936 -0.024122294773 -1042.62843569876 -0.006806689401 -1042.62930542140 -0.000869722639 -1042.62948790167 -0.000182480277 -1042.62949507265 -0.000007170980 -1042.62949610076 -0.000001028106 -1042.62949617833 -0.000000077567 -1042.62949619686 -0.000000018534 -1042.62949620682 -0.000000009960 -1042.62949620906 -0.000000002242 -1042.62949620942 -0.000000000360 -1042.62949620945 -0.000000000025 -1042.62949620946 -0.000000000017 -1042.62949621 25 1.039306503289e+03 -5.681036459734e+03 1.981076277033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400982. IVT= 173182 IEndB= 173182 NGot= 2818572288 MDV= 2500866507 LenX= 2500866507 LenY= 2500815890 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.02945742e-01 -8.17406202e-02 7.87903278e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 8 8 7 7 7 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 0.003186068 -0.015187428 0.024474537 -0.009324228 0.028265143 -0.017562348 0.026049503 -0.003250361 -0.016384679 -0.011621538 0.027835924 -0.011220384 0.026538019 -0.021288302 -0.014443174 0.001114488 -0.011480471 0.043750898 -0.028622665 -0.001890553 -0.006496963 -0.016735274 -0.001817609 0.000013519 -0.021529760 0.003399473 -0.020712861 0.040145719 -0.002060738 0.023836639 -0.002879710 -0.003491307 -0.004858067 -0.000814559 -0.017430234 0.010161814 -0.008310187 -0.009972277 -0.006365219 0.019798203 0.027289039 -0.011494229 -0.013218979 -0.004065115 0.010171397 -0.007867260 0.008877939 0.004380089 0.029863625 0.015824571 -0.040921249 0.006711415 -0.020782790 -0.013254498 -0.001672680 -0.001098921 0.002210398 0.001559849 -0.004618747 0.006269804 0.002299352 0.000657332 -0.003834784 -0.004269367 -0.003408158 0.015426969 -0.001074650 0.001959362 -0.008211715 0.002369220 -0.005365552 0.009191955 -0.004463762 0.010593171 0.010177855 0.000287036 0.001907238 -0.004523665 -0.006103425 0.001491721 -0.006661699 -0.001913192 0.004002154 0.017973282 -0.007071316 0.016132188 -0.001449783 -0.001345940 -0.008029741 0.006975328 0.008479702 -0.001427761 0.003272160 -0.002658500 0.000596755 -0.005371964 -0.009671968 -0.011715928 0.006918733 0.006598039 0.000210588 0.002397098 -0.006566911 -0.003480852 -0.002872500 -0.007264366 0.002820249 -0.000962694 0.043750898 0.013529969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1042.66269142563 -1042.66360875104 -0.000917325410 -1042.66353609746 0.000072653582 -1042.66362443102 -0.000088333561 -1042.66362800681 -0.000003575794 -1042.66373661685 -0.000108610035 -1042.66373636703 0.000000249818 -1042.66373684357 -0.000000476541 -1042.66373689559 -0.000000052020 -1042.66373691916 -0.000000023569 -1042.66373692251 -0.000000003348 -1042.66373692377 -0.000000001260 -1042.66373692380 -0.000000000028 -1042.66373692377 0.000000000024 -1042.66373692 14 1.038185303782e+03 -5.658558343636e+03 1.970511348670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400982. IVT= 173182 IEndB= 173182 NGot= 2818572288 MDV= 2500866507 LenX= 2500866507 LenY= 2500815890 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820045 -18.801640 -18.800023 -18.783400 -18.762763 -18.757517 -18.755175 -14.147971 -14.106640 -14.060117 -10.073083 -10.031855 -9.979791 -9.966466 -9.963366 -9.961105 -9.958777 -9.955542 -9.944439 -1.084287 -1.008857 -1.000168 -0.948308 -0.940310 -0.922007 -0.919036 -0.910179 -0.879820 -0.742129 -0.726700 -0.709027 -0.661608 -0.657977 -0.624197 -0.590924 -0.577859 -0.560679 -0.528374 -0.513546 -0.496487 -0.488664 -0.478860 -0.471499 -0.466826 -0.458074 -0.446215 -0.438652 -0.430257 -0.418076 -0.407801 -0.403355 -0.391780 -0.389844 -0.387987 -0.383338 -0.376339 -0.369824 -0.365881 -0.356032 -0.350110 -0.328507 -0.307756 -0.300715 -0.287102 -0.275539 -0.273745 -0.268041 -0.255574 -0.254510 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1.068766 1.081355 1.095846 1.106403 1.120540 1.144216 1.154850 1.172417 1.175660 1.203327 1.224175 1.245632 1.268043 1.276268 1.290535 1.350534 1.381824 1.463354 1.544123 1.631329 1.652310 1.659911 1.678813 1.741349 1.755935 1.828560 22.329532 22.419394 22.485001 22.521707 22.531991 22.551393 22.606010 22.633838 22.656190 31.281581 31.424212 31.478559 41.465171 41.485234 41.493815 41.505300 41.529660 41.533487 41.567998 29.116644 29.117723 29.116930 29.117646 29.118029 29.118923 29.117798 22.048885 22.043957 22.044364 15.958967 15.960071 15.957312 15.958335 15.957208 15.957534 15.958427 15.956759 15.958224 2.464110 2.368072 2.357418 2.471740 2.518119 2.614481 2.592810 2.405145 2.112618 1.711236 1.761382 1.954046 1.829042 1.781005 1.749326 1.750117 1.713631 1.552287 1.518855 1.608272 1.527978 1.892332 1.600539 1.410952 1.711497 1.569009 1.464690 1.648965 1.858007 1.585750 1.430234 1.521472 1.658909 1.565521 1.469416 1.712053 1.440420 1.539605 1.951783 1.610162 1.551245 1.785432 2.192538 2.144647 2.211127 2.133342 2.159138 2.322605 2.231626 2.184098 2.299025 2.226800 2.549028 2.266321 2.248936 2.508283 2.343801 2.179520 1.942372 1.780098 2.131809 2.033457 2.078827 1.649167 1.662383 1.906394 1.823409 1.759691 1.717575 1.653094 1.739844 1.617909 1.991881 1.621010 1.830312 1.600023 0.955319 1.591356 1.537245 1.616164 1.768929 2.127840 1.628166 1.665412 2.054442 1.889819 1.547657 2.096381 1.739894 1.884971 1.647180 1.923836 1.780524 1.773826 2.011071 2.057502 1.908402 2.198691 2.116233 1.550702 1.821422 2.170922 2.038824 2.143858 1.880272 2.109392 2.077934 1.957429 1.832508 2.107849 1.877927 2.198134 2.100016 2.068953 2.015238 3.021731 2.416453 2.187191 2.102061 2.342627 2.228337 2.019660 2.213285 2.356742 2.508963 2.241401 2.339840 2.397904 2.411744 2.446402 2.404683 2.513055 2.606801 2.542170 2.588677 2.639194 2.659776 2.662657 2.754489 2.725060 2.848998 2.756421 2.904512 2.787847 2.827133 3.032357 2.870773 2.919123 2.611890 2.876693 2.681788 2.758520 2.925056 2.844664 2.928709 2.932812 2.832223 2.759064 2.751118 2.631544 2.705392 2.746334 2.979786 2.805594 2.802712 2.818214 2.798330 2.775697 3.156495 3.037070 3.163674 3.078796 3.009853 3.158597 3.008789 3.600709 3.978732 3.408958 3.597807 5.056960 5.003895 5.162569 4.729062 4.867662 5.091980 5.143788 57.398771 57.410335 57.399406 57.395064 57.403649 57.401439 57.391429 57.383509 57.385720 80.083692 80.066296 80.074502 105.845264 105.847023 105.848896 105.846086 105.847023 105.845578 105.844985 1.038185303782D+03 PT11393.200S Tue Sep 5 10:12:21 2017 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 O O O O O O O N N N 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 -0.262333 -0.396373 -0.421559 -0.259459 -0.424933 -0.263018 -0.183898 -0.386577 -0.185681 0.075180 -0.151783 -0.271593 -0.162265 -0.048826 -0.060881 -0.397013 0.316969 -0.520689 -0.640024 0.281300 0.305334 0.207273 0.260299 0.263435 0.190253 0.259502 0.344771 0.334909 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82005 -18.80164 -18.80002 -18.78340 -18.76276 -18.75752 -18.75518 -14.14797 -14.10664 -14.06012 -10.07308 -10.03185 -9.97979 -9.96647 -9.96337 -9.96111 -9.95878 -9.95554 -9.94444 -1.08429 -1.00886 -1.00017 -0.94831 -0.94031 -0.92201 -0.91904 -0.91018 -0.87982 -0.74213 -0.72670 -0.70903 -0.66161 -0.65798 -0.62420 -0.59092 -0.57786 -0.56068 -0.52837 -0.51355 -0.49649 -0.48866 -0.47886 -0.47150 -0.46683 -0.45807 -0.44621 -0.43865 -0.43026 -0.41808 -0.40780 -0.40336 -0.39178 -0.38984 -0.38799 -0.38334 -0.37634 -0.36982 -0.36588 -0.35603 -0.35011 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85933 0.94412 0.91255 1.01683 1.13076 1.26405 0.23432 0.34272 0.44045 1.13228 0.85955 0.93532 0.91740 1.10502 1.11466 1.23719 0.32379 0.41174 0.44744 1.13233 0.85947 0.94245 0.92846 1.20639 0.96524 1.27069 0.44958 0.23070 0.47681 1.13238 0.85940 0.94084 0.91451 1.24912 1.14022 1.02674 0.45680 0.34308 0.23997 1.13237 0.85947 0.94792 0.90776 1.22724 0.95726 1.24845 0.47406 0.20787 0.47648 1.13248 0.85925 0.96508 0.87481 1.29113 1.03865 1.06138 0.46646 0.29599 0.34254 1.13274 0.85886 0.99269 0.93175 1.03324 1.17240 1.08602 0.24047 0.40360 0.37605 1.15910 0.83117 0.82118 0.72786 0.94640 1.09677 1.08635 0.11133 0.31966 0.30525 1.15941 0.83074 0.84718 0.71778 0.97437 1.00136 1.04049 0.14868 0.18457 0.26070 1.16045 0.82965 0.95720 0.85347 1.05486 0.83634 0.80503 0.11093 0.17037 0.17484 1.17434 0.81403 0.73156 0.59969 0.76527 0.89438 0.94348 -0.00863 0.06561 0.19708 1.17443 0.81398 0.74006 0.55123 0.87234 0.77202 0.90525 0.09497 0.08177 0.12891 1.17441 0.81399 0.74090 0.54963 0.87124 0.76906 0.92123 0.07814 0.02553 0.14859 1.17445 0.81391 0.74956 0.53616 0.89191 0.73940 0.91810 0.01267 0.05710 0.13568 1.17457 0.81390 0.75695 0.56615 0.75991 0.95117 0.76682 0.08581 0.16434 0.05066 1.17438 0.81416 0.74284 0.62640 0.86183 0.80329 0.93319 0.11447 0.10703 0.20072 1.17446 0.81442 0.79728 0.10934 0.85153 0.83686 0.81498 0.03538 0.08578 0.10278 1.17437 0.81430 0.74959 0.67203 0.93014 0.77465 0.92436 0.17776 0.09748 0.17854 1.17421 0.81439 0.73510 0.70452 0.80724 0.93347 0.96127 0.08900 0.19603 0.20801 0.50865 0.20016 0.51091 0.24657 0.51151 0.27052 0.51124 0.22958 0.51594 0.24094 0.51271 0.29428 0.51197 0.23340 0.46963 0.14357 0.45641 0.15847 0.47618 0.15221 0.51190 0.27686 0.51082 0.24586 0.51256 0.24654 0.48523 0.16755 0.50116 0.21980 0.50514 0.23532 0.50495 0.23513 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 O O O O O O O N N N 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 -0.277524 -0.484378 -0.462113 -0.303052 -0.438883 -0.327763 -0.227818 -0.405069 -0.165283 0.046854 -0.176807 -0.134972 -0.092711 -0.028941 -0.090274 -0.378318 0.377198 -0.493216 -0.623235 0.291187 0.242517 0.217973 0.259181 0.243116 0.193002 0.254629 0.386807 0.385121 0.371610 0.211234 0.243319 0.240903 0.347217 0.279035 0.259540 0.259913 0.00000 -1.10535162e+00 -9.15797353e-01 4.88446993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8095 -2.3277 1.2415 3.8540 -129.7729 -112.0992 -113.9852 -9.8414 -0.7349 -3.1296 -11.1538 6.5199 4.6339 -9.8414 -0.7349 -3.1296 -180.2861 -6.3049 -31.7615 13.3280 63.3008 58.9128 0.4373 -1.1364 -15.6302 22.4780 -6553.5085 -1374.3353 -564.0629 -188.6557 39.1410 -131.0469 -244.1267 83.3433 -254.3018 -1306.6210 -1129.3781 -338.0936 -177.8244 3.5082 -27.8770 0 -1042.6637369 5.05E-9 1.099E-5 -8.2926119,4.8474043,3.4452076,-7.3168505,-0.546365,-2.3267893 C01 [X(C9H17N3O7)] -1.1053516 -0.9157974 0.488447 @ -0.000003673 0.000010067 0.000003660 -0.000012380 0.000035510 0.000004333 0.000005105 -0.000002128 -0.000005013 0.000007226 0.000010363 0.000043413 -0.000010761 -0.000002736 -0.000006768 -0.000004840 -0.000004680 0.000002587 -0.000010513 0.000000970 -0.000000501 -0.000013635 -0.000004714 -0.000012249 0.000003003 -0.000005594 -0.000007429 0.000011902 -0.000001877 0.000011749 -0.000000337 0.000010023 0.000007473 0.000009498 -0.000025234 -0.000004044 -0.000000582 0.000008000 -0.000003256 0.000000751 -0.000006245 0.000013763 0.000001941 -0.000021126 -0.000049625 -0.000003267 -0.000004201 -0.000006367 0.000007326 0.000032943 0.000000133 0.000006787 -0.000019073 -0.000009756 -0.000014697 0.000011110 -0.000001524 -0.000003545 -0.000002167 -0.000009557 -0.000005688 0.000009128 0.000008629 0.000004597 -0.000000621 -0.000004690 0.000004207 -0.000002614 -0.000003349 -0.000004588 0.000002192 0.000006386 0.000003793 -0.000002060 -0.000002182 0.000001991 -0.000001491 0.000001261 0.000006567 -0.000004188 0.000014944 0.000010516 -0.000029378 -0.000014043 -0.000002874 0.000000449 -0.000000013 -0.000001442 0.000002652 0.000004455 -0.000003245 0.000000320 0.000001902 -0.000002800 -0.000001015 0.000005176 0.000004453 0.000001458 0.000006037 0.000001449 0.000000098 0.000001579 0.000002596 0.000003569 0.000002101 0.000005159 0.000002290 0.000000784 262.11219999999986 AuxInfo=1/0/N:19,18,16,14,11,13,12,15,17,8,10,9,5,3,2,6,7,4,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s2s11;s3s12;s1s13;s1s4s11;s5s14;s6s8s9;s4;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s18;s18;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000161650 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H17N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.11219999999986 0 1 AuxInfo=1/0/N:19,18,16,14,11,13,12,15,17,8,10,9,5,3,2,6,7,4,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s2s11;s3s12;s1s13;s1s4s11;s5s14;s6s8s9;s4;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s18;s18;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4420.inp" -scrdir="/scratch/" chk=000161650-Freq.chk nprocshared=12 mem=21GB #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 000161650 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 16 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 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 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| 0.000233 0.000060 0.088657 0.027073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.706258e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1607.1979801115 224 524 224 74 74 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 36 36 36 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 0 262.11219999999986 AuxInfo=1/0/N:19,18,16,14,11,13,12,15,17,8,10,9,5,3,2,6,7,4,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s2s11;s3s12;s1s13;s1s4s11;s5s14;s6s8s9;s4;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s18;s18;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185083 0.000000 3.723251 2.815648 0.000000 2.423584 4.487322 4.721356 0.000000 2.808647 6.186322 4.340826 4.454940 0.000000 5.373005 2.752068 5.462404 4.878370 7.976908 0.000000 7.327379 6.632664 8.620911 5.391259 9.807285 4.590942 0.000000 3.734883 3.179512 4.972883 2.629688 6.376962 2.338600 3.927898 0.000000 6.095443 4.608236 6.930656 4.687350 8.734399 2.348573 2.245231 2.371414 0.000000 6.099579 5.461004 7.411083 4.274696 8.627573 3.586346 1.275471 2.653934 1.403251 0.000000 2.498722 2.513238 3.835621 2.406427 5.161378 2.905529 5.394774 1.477892 3.769896 4.119374 0.000000 2.912379 1.464538 2.458218 3.107650 4.990823 3.269723 6.275954 2.534819 4.538163 5.036931 1.553688 0.000000 2.436961 2.375892 1.461076 3.645877 3.851345 4.639798 7.705904 3.870510 6.025095 6.450031 2.553273 1.540444 0.000000 1.501297 3.756715 2.425314 2.998514 2.466892 5.622271 7.922812 4.241024 6.570618 6.686848 2.963319 2.528215 1.530316 0.000000 1.446534 3.866597 4.274290 1.459826 4.125088 4.375537 5.890695 2.433013 4.746069 4.669649 1.555200 2.581399 2.925036 2.472904 0.000000 2.403325 4.945105 2.988759 4.308883 1.466432 6.996659 9.410710 5.718188 8.064058 8.176185 4.373924 3.918579 2.571337 1.528088 3.740327 0.000000 4.949818 3.261159 5.629589 3.972774 7.607443 1.274476 3.550446 1.360809 1.443114 2.420066 2.494724 3.219781 4.677983 5.352571 3.726933 6.815413 0.000000 2.953284 5.897161 5.723518 1.473835 4.262603 6.291315 6.171583 3.991408 5.873149 5.210008 3.770397 4.473778 4.709101 3.656609 2.455742 4.605407 5.323397 0.000000 7.449628 5.382649 7.934704 6.146268 10.102444 2.842177 2.701707 3.741298 1.473000 2.516823 5.032539 5.638295 7.142898 7.859074 6.144873 9.341559 2.543639 7.343924 0.000000 2.834575 2.629049 4.200689 3.345594 5.528541 2.796548 5.867078 2.117565 4.069370 4.620078 1.107907 2.160865 2.867386 3.458135 2.168438 4.663185 2.730234 4.576513 5.173558 0.000000 3.377581 2.124796 2.661883 2.909394 5.173448 3.684924 6.016255 2.693080 4.517386 4.844147 2.182869 1.110489 2.172390 2.803475 2.934221 4.239234 3.414514 4.249766 5.643232 3.070469 0.000000 2.647731 2.559965 2.125086 4.300430 4.141108 4.685156 8.141345 4.222159 6.324089 6.871207 2.804567 2.157871 1.112648 2.170576 3.250787 2.814204 4.907217 5.327878 7.367521 2.670569 3.076697 0.000000 2.132993 4.102105 2.719628 2.644997 2.717891 5.868461 7.655747 4.277922 6.516767 6.478905 3.276078 2.765433 2.185361 1.106907 2.707120 2.176602 5.440175 3.206208 7.839692 4.039599 2.584401 3.098746 0.000000 2.024215 4.657347 5.269205 2.116751 4.621768 4.697157 5.869212 2.806118 4.879574 4.713680 2.213454 3.528597 3.858179 3.375373 1.109158 4.424859 3.999845 2.683167 6.258821 2.428052 3.974352 3.952515 3.704866 0.000000 2.668115 5.015629 3.301615 4.918697 2.135687 7.037637 9.809451 5.991790 8.317767 8.549772 4.551336 4.194027 2.774694 2.170180 4.048856 1.110534 6.997186 5.292395 9.537076 4.572650 4.758420 2.558237 3.093548 4.570989 0.000000 3.375534 5.175261 2.720856 4.996621 2.066529 7.490836 10.013618 6.351234 8.634819 8.790785 5.049232 4.285081 2.876393 2.160463 4.594789 1.099970 7.380775 5.332478 9.864335 5.403499 4.459399 3.251362 2.499441 5.391330 1.800845 0.000000 3.893159 4.038211 5.484634 2.161985 6.398695 3.241722 3.469422 1.028030 2.534949 2.239803 2.148962 3.173625 4.408710 4.472061 2.490425 5.946918 2.075288 3.365065 4.003210 2.939680 3.054569 4.896471 4.306249 2.792085 6.354194 6.594164 0.000000 4.651512 1.005105 3.812041 4.673401 6.922462 1.790402 5.965373 2.802258 3.829871 4.841870 2.535166 2.045575 3.224197 4.487733 4.060028 5.754759 2.513832 6.129248 4.479033 2.516819 2.629984 3.303630 4.809343 4.696878 5.790313 6.082918 3.750227 0.000000 4.412200 2.330050 0.993566 5.242781 5.307809 5.073226 8.555923 5.009083 6.731597 7.374707 4.001811 2.516476 1.986234 3.269626 4.760023 3.926752 5.430659 6.389847 7.585946 4.269904 2.769383 2.422657 3.563706 5.731298 4.103721 3.676954 5.638349 3.321104 0.000000 3.300582 6.447292 6.513177 2.135014 4.775195 6.513905 6.130351 4.224761 5.967633 5.232022 4.091938 5.086050 5.353400 4.339174 2.710475 5.202523 5.510039 1.108509 7.424288 4.712745 5.027630 5.798990 4.101398 2.461144 5.728202 6.055601 3.585768 6.569021 7.152755 0.000000 2.694223 6.117107 5.438413 2.131705 3.294828 6.922068 7.232266 4.721106 6.780933 6.226896 4.186415 4.656781 4.528941 3.221600 2.776504 3.865127 6.078383 1.104718 8.249215 4.931789 4.478883 5.141573 2.772078 3.105385 4.622042 4.567826 4.246303 6.506093 6.227394 1.809268 0.000000 3.948821 6.436815 6.274615 2.062956 5.018843 6.725912 5.993380 4.416755 6.013516 5.178568 4.462908 5.042110 5.414889 4.423674 3.359365 5.397080 5.667644 1.099903 7.451160 5.376848 4.594515 6.156795 3.753139 3.651072 6.190636 5.987903 3.623897 6.639396 6.908833 1.808414 1.806774 0.000000 2.371544 6.237055 4.799794 4.074885 0.992179 7.731472 9.369253 6.025980 8.370726 8.204496 4.855858 4.988607 4.018894 2.603215 3.643662 1.995097 7.290265 3.763151 9.764033 5.159765 5.255061 4.205477 2.950700 3.939036 2.404854 2.877433 6.006290 6.863678 5.718180 4.083417 2.844908 4.637774 0.000000 7.470128 4.907803 7.613924 6.475975 10.119112 2.331875 3.768976 3.910831 2.086357 3.391488 4.984110 5.431278 6.891216 7.790516 6.279365 9.227219 2.563875 7.778914 1.098580 4.970023 5.568295 7.011470 7.879342 6.449189 9.332648 9.709362 4.420784 3.940762 7.157512 7.904098 8.597676 7.991755 9.827737 0.000000 8.011096 6.272390 8.835128 6.711883 10.731564 3.604755 2.698814 4.373576 2.118761 2.822764 5.675077 6.473737 7.939746 8.579949 6.667247 10.040702 3.268916 7.801233 1.103296 5.710303 6.550353 8.088869 8.603110 6.606914 10.189120 10.641229 4.555891 5.347189 8.523316 7.733539 8.755035 7.922493 10.309555 1.810734 0.000000 8.077589 5.870749 8.313608 6.571805 10.621618 3.598843 2.696054 4.355098 2.120055 2.820457 5.688358 6.120883 7.657516 8.361924 6.770267 9.872114 3.259525 7.741517 1.103543 5.979497 5.941331 8.002713 8.216109 6.985827 10.160715 10.315700 4.479098 5.031090 7.941035 7.913365 8.661395 7.704357 10.342276 1.811726 1.787580 0.000000 C9H17N3O7 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 0 262.11219999999986 AuxInfo=1/0/N:19,18,16,14,11,13,12,15,17,8,10,9,5,3,2,6,7,4,1/CRV:9.3,11.2,16.1,17.1/rA:36OOOOOO1O1NNN2CCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s9;s8;s2s11;s3s12;s1s13;s1s4s11;s5s14;s6s8s9;s4;s9;s11;s12;s13;s14;s15;s16;s16;s8;s2;s3;s18;s18;s18;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6603459 0.2011442 0.1629645 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= 11026 NPrTT= 56395 LenC2= 9658 LenP2D= 30906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.66D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -1042.25168005202 -1042.23283380106 0.018846250962 -1039.85436839664 2.378465404423 -1042.08284943823 -2.228481041591 -1042.48064775297 -0.397798314738 -1042.45414396985 0.026503783117 -1042.64434084496 -0.190196875104 -1042.65846932494 -0.014128479985 -1042.66306343759 -0.004594112653 -1042.66367132225 -0.000607884659 -1042.66376046152 -0.000089139267 -1042.66379398004 -0.000033518521 -1042.66382242259 -0.000028442547 -1042.66382757419 -0.000005151601 -1042.66377452137 0.000053052820 -1042.66377449693 0.000000024441 -1042.66377468485 -0.000000187928 -1042.66377484804 -0.000000163190 -1042.66377496013 -0.000000112087 -1042.66377496455 -0.000000004416 -1042.66377496498 -0.000000000436 -1042.66377496497 0.000000000010 -1042.66377496503 -0.000000000053 -1042.66377497 23 1.038185041272e+03 -5.658558330224e+03 1.970511533876e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323401354. IVT= 173554 IEndB= 173554 NGot= 2818572288 MDV= 2500866135 LenX= 2500866135 LenY= 2500815518 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238481. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.63D+02 9.67D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.94D+02 3.93D+00. 108 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 7.86D-01 1.04D-01. 108 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.30D-04 2.87D-03. 77 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.13D-08 2.43D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 4.98D-12 1.89D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 9.53D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.413 8.721 155.772 -1.420 -6.365 99.929 271.863 31.808 309.060 -9.622 -32.108 180.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2328.600S Tue Sep 5 10:15:48 2017 -18.82005 -18.80163 -18.80003 -18.78339 -18.76278 -18.75752 -18.75517 -14.14797 -14.10664 -14.06012 -10.07308 -10.03185 -9.97980 -9.96647 -9.96337 -9.96111 -9.95878 -9.95554 -9.94445 -1.08428 -1.00885 -1.00016 -0.94831 -0.94031 -0.92201 -0.91903 -0.91018 -0.87982 -0.74213 -0.72670 -0.70903 -0.66161 -0.65798 -0.62420 -0.59093 -0.57786 -0.56068 -0.52838 -0.51355 -0.49649 -0.48867 -0.47886 -0.47150 -0.46683 -0.45807 -0.44621 -0.43865 -0.43026 -0.41807 -0.40780 -0.40335 -0.39178 -0.38984 -0.38798 -0.38334 -0.37634 -0.36983 -0.36588 -0.35603 -0.35011 -0.32850 -0.30775 -0.30072 -0.28710 -0.27554 -0.27374 -0.26804 -0.25557 -0.25451 -0.24790 -0.22677 -0.22303 -0.22119 -0.21714 -0.13973 -0.03693 0.00559 0.02243 0.04813 0.05218 0.06075 0.06913 0.07859 0.08161 0.08827 0.09500 0.09949 0.10538 0.10918 0.11494 0.11686 0.12643 0.13000 0.13543 0.14564 0.14797 0.15156 0.15684 0.16401 0.17097 0.17474 0.17873 0.18484 0.19253 0.19996 0.20111 0.21258 0.21371 0.22513 0.23540 0.24428 0.25027 0.26100 0.26741 0.27682 0.29063 0.29857 0.30173 0.31413 0.31668 0.32578 0.33398 0.34994 0.35467 0.36224 0.38224 0.38563 0.39143 0.39622 0.40541 0.42488 0.43020 0.44188 0.44313 0.45172 0.46523 0.47264 0.48570 0.50724 0.51750 0.54394 0.55398 0.56866 0.58485 0.60166 0.61864 0.61993 0.65108 0.66356 0.68457 0.68593 0.69514 0.70727 0.74637 0.76522 0.77380 0.79647 0.80416 0.81007 0.82959 0.83849 0.83913 0.85282 0.87060 0.87874 0.88968 0.89177 0.90123 0.92105 0.93327 0.94650 0.97381 0.99191 1.00015 1.01580 1.03242 1.03554 1.04319 1.04889 1.06877 1.08135 1.09584 1.10641 1.12055 1.14423 1.15485 1.17242 1.17567 1.20332 1.22421 1.24565 1.26805 1.27628 1.29052 1.35055 1.38191 1.46336 1.54415 1.63135 1.65233 1.65992 1.67882 1.74134 1.75592 1.82855 22.32954 22.41939 22.48500 22.52170 22.53199 22.55139 22.60600 22.63383 22.65618 31.28158 31.42421 31.47855 41.46517 41.48524 41.49382 41.50531 41.52966 41.53348 41.56800 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 O O O O O O O N N N 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 -0.277463 -0.484334 -0.462078 -0.303092 -0.438857 -0.327845 -0.227812 -0.405086 -0.165369 0.046860 -0.176873 -0.135124 -0.092732 -0.029165 -0.090305 -0.378399 0.377400 -0.493195 -0.623257 0.291313 0.242666 0.217952 0.259243 0.243131 0.193038 0.254672 0.386803 0.385120 0.371617 0.211223 0.243327 0.240915 0.347209 0.279030 0.259555 0.259913 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 O O O O O O O N N N C C C C C C C C C -0.277463 -0.099214 -0.090461 -0.303092 -0.091648 -0.327845 -0.227812 -0.018283 -0.165369 0.046860 0.114440 0.107543 0.125220 0.230078 0.152825 0.069310 0.377400 0.202270 0.175241 0.00000 1.13738845e+00 6.20474637e-01 7.87834005e-01 1.87413135e+02 8.72104936e+00 1.55771811e+02 -1.41997226e+00 -6.36469411e+00 9.99285258e+01 -14.0815 -5.4859 -0.0009 -0.0008 -0.0006 5.1660 22.7136 34.7190 64.5140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1435 34.6661 64.5104 66.9688 75.0403 90.7699 101.0945 115.1095 126.4888 134.9192 165.2834 176.5974 185.7335 201.6882 221.7634 248.9984 262.1100 300.3705 301.5163 318.7418 343.8078 351.3079 383.0182 389.6658 413.5406 437.8663 459.3209 474.1254 485.9359 527.8498 550.8200 580.7099 614.3725 630.9718 709.6264 716.7926 742.5950 766.6164 788.8810 828.1406 840.8067 919.4512 958.1680 976.0847 991.1404 997.0940 1003.5195 1011.7824 1045.9693 1060.4072 1068.9310 1086.1470 1113.8402 1116.3111 1117.0227 1121.9618 1146.0054 1156.7762 1186.5769 1199.1123 1213.9543 1242.7485 1261.5170 1271.6118 1287.6362 1299.0318 1314.3817 1318.5669 1326.8794 1336.6150 1342.6669 1359.8302 1371.0094 1378.7635 1403.0001 1412.6201 1422.2119 1431.8100 1457.3581 1461.3566 1461.8118 1468.6718 1477.5773 1492.6812 1623.2884 2956.6252 2965.2417 2969.4974 2981.9349 2990.3093 3008.1558 3017.0349 3027.9209 3063.9836 3094.0638 3114.5045 3128.1247 3151.5291 3280.0919 3459.8134 3534.6284 3545.4113 6.2615 7.4917 4.3540 4.6419 4.4772 6.5506 4.4059 3.8324 1.1016 1.5594 2.6445 4.1567 5.5769 3.0962 5.8822 5.5296 4.4753 4.4372 4.3902 4.7691 4.1565 4.9573 6.0785 6.0716 3.7487 1.2951 2.9852 1.5844 4.6779 3.8853 3.5639 2.5933 3.1489 1.6097 7.0836 5.3945 1.2444 4.7052 3.0043 5.4370 3.3502 3.2036 4.5870 4.3179 5.3440 4.9484 3.8663 4.7114 4.3472 2.7753 3.8146 3.2796 2.4268 1.9973 1.3573 1.5142 1.3586 2.8176 1.3417 2.0261 1.3359 1.1985 1.4432 1.4393 1.2268 1.4927 1.2928 1.5744 1.1555 1.1849 1.2463 1.2882 7.3303 1.3049 1.8336 1.2098 1.4305 1.1539 1.0575 1.0821 1.0448 1.1573 1.0605 1.9303 9.1088 1.0816 1.0344 1.0699 1.0846 1.0856 1.0336 1.0849 1.0847 1.1011 1.1011 1.0944 1.1017 1.1012 1.0698 1.0773 1.0653 1.0654 0.0018 0.0053 0.0107 0.0123 0.0149 0.0318 0.0265 0.0299 0.0104 0.0167 0.0426 0.0764 0.1134 0.0742 0.1704 0.2020 0.1812 0.2359 0.2352 0.2855 0.2895 0.3605 0.5254 0.5432 0.3777 0.1463 0.3711 0.2098 0.6508 0.6378 0.6371 0.5153 0.7003 0.3776 2.1017 1.6330 0.4043 1.6292 1.1016 2.1969 1.3955 1.5957 2.4812 2.4238 3.0930 2.8986 2.2940 2.8417 2.8022 1.8387 2.5680 2.2795 1.7739 1.4664 0.9978 1.1230 1.0513 2.2214 1.1130 1.7165 1.1600 1.0906 1.3532 1.3713 1.1984 1.4841 1.3159 1.6127 1.1986 1.2473 1.3237 1.4035 8.1181 1.4615 2.1265 1.4224 1.7048 1.3938 1.3233 1.3616 1.3154 1.4708 1.3641 2.5341 14.1417 5.5705 5.3585 5.5584 5.6820 5.7194 5.5107 5.8181 5.8593 6.0905 6.2107 6.2548 6.3513 6.4439 6.7812 7.5982 7.8417 7.8902 0.4464 2.5399 4.0538 0.7067 2.3372 0.1782 6.2251 3.2870 0.1505 3.3387 1.8327 9.0760 0.4268 16.1445 1.2959 8.8716 2.3612 9.5637 1.5079 12.2716 34.7296 14.6609 2.9454 5.9793 33.7229 141.8263 78.6799 131.6026 32.2349 6.4549 48.6845 42.7072 9.3195 45.3813 12.4316 24.6099 86.7422 37.7112 39.8530 14.8856 45.6091 366.6131 66.3439 48.1657 33.9830 60.9956 9.8735 28.9872 78.7553 20.7834 190.5414 26.8741 46.0428 14.6842 2.6260 26.4086 5.1800 54.5412 18.7716 5.9942 17.7160 10.3656 20.4766 11.0102 6.6997 19.0137 21.6574 66.9331 31.7604 28.8591 7.7350 4.3544 178.5140 23.7805 19.2408 50.7403 60.1557 10.5622 6.3609 6.8792 22.4791 87.0480 14.3382 472.9438 180.4672 13.8804 54.8124 48.8155 37.5252 27.8155 12.8588 19.6794 39.3306 33.2913 11.0193 8.9093 14.4438 0.1945 460.6771 95.1195 23.5128 5.3519 8 8 8 8 8 8 8 7 7 7 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 -0.02 -0.02 0.01 -0.06 -0.08 0.27 0.02 -0.02 0.02 0.05 0.00 0.12 0.07 0.09 -0.25 0.04 -0.05 -0.14 -0.09 0.09 0.00 -0.01 -0.02 0.08 -0.03 0.02 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