Gaussian 09 GINC-KIMIK2068 CBGUSER 000217844 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:5.3,6.3,9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s1s4;s2s4;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29528.inp" -scrdir="/scratch/" chk=000217844.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 14 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 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 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 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 11 12 5 7 8 6 11 12 6 15 16 17 18 9 19 20 10 21 22 23 24 25 26 27 28 13 14 14 29 30 1.2005 1.2008 1.496 1.4995 1.5015 1.4813 1.4375 1.4372 1.545 1.1098 1.1121 1.1147 1.1142 1.529 1.1141 1.1112 1.5293 1.1139 1.1113 1.0966 1.0987 1.0944 1.0958 1.0989 1.0947 1.5197 1.5192 1.337 1.0792 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 11 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 9 9 19 3 3 3 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 4 2 2 4 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 11 12 12 6 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 13 13 4 14 14 14 29 29 13 30 30 112.1554 111.1111 111.8941 124.6732 124.4499 110.8145 106.0185 113.5934 111.1392 110.6112 109.3941 106.0943 110.7376 109.0442 108.7578 110.0317 110.7844 107.4023 110.0149 107.8969 112.8182 109.0728 110.2997 106.5945 109.8867 108.3229 112.7796 108.9764 110.1866 106.5572 112.2114 110.8589 111.1016 106.6517 107.8653 107.9374 112.0866 110.847 111.0011 106.8521 107.9501 107.9055 125.5144 129.7259 104.7596 125.3968 129.7986 104.8041 109.8173 120.074 130.1085 109.7871 120.0998 130.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 12 12 12 6 6 12 12 6 6 11 11 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 4 4 2 2 4 4 11 11 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 6 15 16 6 15 16 9 19 20 9 19 20 10 21 22 10 21 22 5 17 18 5 17 18 1 13 1 13 2 14 2 14 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 13 30 13 30 12 30 12 30 -137.1832 101.1457 -18.4056 96.7451 -24.926 -144.4773 71.7671 -169.3455 -51.8636 -162.588 -43.7005 73.7813 -159.3345 -40.3837 77.3044 74.449 -166.6001 -48.912 -85.8044 35.4055 152.2374 91.0571 -147.733 -30.9011 -1.5864 178.5444 -178.8179 1.3128 1.6989 -178.5381 178.9379 -1.2992 -176.3269 63.0484 -55.5639 -52.7631 -173.3879 67.9998 63.7496 -56.8752 -175.4875 -66.6607 52.4709 172.4915 175.1751 -65.6933 54.3273 58.4256 177.5572 -62.4221 -68.962 50.3326 170.2385 172.4891 -68.2163 51.6897 55.9057 175.2004 -64.8937 179.3295 -0.7993 -0.8088 179.0623 -179.4843 0.6665 0.7672 -179.082 0.0259 179.8553 -179.8283 0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6241 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.12D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00182 0.00260 0.00349 0.00404 0.00514 0.00557 0.00803 0.01040 0.01145 0.01619 0.01797 0.02098 0.04144 0.04231 0.04316 0.04390 0.04525 0.04750 0.05258 0.05396 0.05452 0.05456 0.05513 0.05536 0.05574 0.05670 0.08807 0.09259 0.09358 0.09537 0.12525 0.12550 0.12876 0.12962 0.15600 0.15665 0.15938 0.16000 0.16003 0.16032 0.16109 0.16141 0.18891 0.20022 0.21771 0.21919 0.22616 0.22710 0.24024 0.24722 0.24795 0.25006 0.25245 0.28014 0.28754 0.29371 0.29598 0.30064 0.32135 0.32151 0.32182 0.32316 0.32373 0.32420 0.32470 0.32515 0.32917 0.33517 0.33669 0.33842 0.33962 0.34188 0.34300 0.34422 0.34612 0.35150 0.36096 0.36545 0.36950 0.39082 0.55429 0.80789 1.04432 RFO step: Lambda=-7.98664723D-08. 1 2 0.00115289 0.00000087 0.00000067 0.00000021 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 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 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 2.37480 2.37421 2.79494 2.80935 2.81249 2.78122 2.68106 2.68263 2.92916 2.10893 2.08658 2.08408 2.08555 2.91157 2.08822 2.11549 2.91136 2.09088 2.11579 2.08853 2.08596 2.09029 2.08841 2.08605 2.09006 2.85425 2.85401 2.57173 2.05997 2.05998 1.98776 1.96947 1.98893 2.17875 2.17960 1.92458 1.92330 1.95908 1.91284 1.90531 1.89206 1.86939 1.96205 1.90148 1.87286 1.90332 1.92392 1.89909 1.96667 1.87824 1.94539 1.89529 1.91682 1.85708 1.97472 1.87944 1.94125 1.89440 1.91565 1.85342 1.95359 1.92086 1.92845 1.88232 1.87846 1.89848 1.95524 1.92202 1.92580 1.88362 1.87711 1.89838 2.19171 2.23827 1.85320 2.19153 2.23869 1.85295 1.89704 2.12688 2.25926 1.89696 2.12692 2.25931 -2.44059 1.71505 -0.35986 1.53964 -0.58791 -2.66281 1.28330 -2.91096 -0.88102 -2.70638 -0.61747 1.41248 -2.67703 -0.58351 1.44048 1.30378 -2.88589 -0.86190 -1.40459 0.70717 2.76050 1.71082 -2.46061 -0.40728 -0.01522 3.12878 -3.13391 0.01009 0.01956 -3.12749 3.13824 -0.00881 -3.06659 1.10589 -0.97794 -0.90750 -3.01820 1.18115 1.12325 -0.98745 -3.07128 -1.05853 1.03444 3.13142 -3.13755 -1.04458 1.05239 1.12149 -3.06873 -0.97176 -1.08897 1.00751 3.10340 3.10928 -1.07744 1.01845 1.09064 -3.09607 -1.00018 3.13656 -0.00431 -0.00753 3.13479 3.13982 -0.00006 0.00388 -3.13600 0.00222 -3.14127 -3.14017 -0.00047 -0.00011 -0.00009 -0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00012 -0.00004 -0.00005 0.00001 0.00005 0.00006 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00023 0.00014 -0.00003 0.00000 0.00003 0.00011 0.00010 -0.00005 -0.00001 -0.00011 -0.00006 -0.00006 0.00000 -0.00001 -0.00004 0.00008 0.00003 -0.00010 0.00014 0.00000 0.00011 -0.00008 -0.00005 -0.00004 0.00006 0.00007 -0.00001 -0.00002 -0.00005 -0.00017 0.00005 0.00009 -0.00006 0.00006 0.00003 -0.00012 0.00009 0.00007 -0.00010 0.00005 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00004 -0.00005 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00010 -0.00004 0.00000 -0.00031 -0.00044 -0.00040 -0.00029 -0.00013 -0.00010 0.00016 0.00032 0.00035 0.00093 0.00094 0.00095 0.00061 0.00061 0.00062 0.00104 0.00095 0.00098 0.00088 0.00079 0.00082 -0.00019 0.00003 -0.00005 0.00017 -0.00006 0.00019 -0.00020 0.00005 -0.00029 -0.00022 -0.00029 -0.00010 -0.00003 -0.00009 -0.00023 -0.00016 -0.00022 0.00086 0.00071 0.00083 0.00067 0.00052 0.00065 0.00072 0.00057 0.00070 0.00110 0.00096 0.00107 0.00106 0.00091 0.00103 0.00114 0.00099 0.00111 -0.00011 0.00010 -0.00034 -0.00013 -0.00001 0.00018 -0.00027 -0.00007 0.00037 0.00015 0.00013 -0.00008 -0.00004 -0.00004 -0.00003 -0.00007 -0.00008 0.00005 0.00004 0.00008 0.00005 0.00003 0.00002 0.00000 -0.00001 0.00005 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00008 -0.00025 -0.00005 0.00004 -0.00003 0.00000 0.00006 0.00000 -0.00003 0.00001 -0.00001 -0.00004 -0.00011 -0.00006 -0.00004 0.00005 0.00014 0.00002 -0.00004 -0.00001 0.00003 0.00003 0.00003 -0.00004 0.00007 -0.00014 0.00001 0.00000 0.00008 -0.00002 -0.00004 0.00016 -0.00002 -0.00009 0.00000 -0.00002 0.00011 0.00007 -0.00008 -0.00003 -0.00001 -0.00006 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00007 -0.00009 0.00001 0.00007 -0.00009 -0.00099 -0.00105 -0.00098 -0.00059 -0.00065 -0.00058 0.00031 0.00031 0.00027 -0.00019 -0.00019 -0.00023 -0.00003 -0.00008 -0.00019 0.00039 0.00033 0.00023 0.00066 0.00061 0.00058 0.00085 0.00081 0.00078 -0.00016 -0.00029 -0.00033 -0.00045 0.00026 -0.00010 0.00043 0.00007 -0.00046 -0.00035 -0.00049 -0.00041 -0.00030 -0.00044 -0.00045 -0.00034 -0.00049 0.00078 0.00075 0.00081 0.00080 0.00077 0.00084 0.00081 0.00079 0.00085 -0.00035 -0.00027 -0.00035 -0.00022 -0.00014 -0.00022 -0.00023 -0.00015 -0.00023 0.00058 0.00021 0.00071 0.00034 0.00002 -0.00038 0.00040 -0.00001 -0.00067 -0.00023 -0.00026 0.00018 -0.00013 -0.00013 -0.00014 -0.00011 -0.00013 0.00007 0.00009 0.00014 0.00007 0.00005 0.00005 0.00000 0.00000 0.00006 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00011 -0.00002 0.00009 0.00001 -0.00004 0.00002 0.00017 0.00010 -0.00008 0.00000 -0.00012 -0.00010 -0.00016 -0.00006 -0.00005 0.00001 0.00022 0.00005 -0.00014 0.00013 0.00003 0.00013 -0.00005 -0.00009 0.00002 -0.00007 0.00007 -0.00002 0.00006 -0.00008 -0.00020 0.00022 0.00007 -0.00015 0.00006 0.00001 -0.00001 0.00016 -0.00001 -0.00013 0.00003 -0.00005 -0.00005 0.00010 -0.00005 -0.00003 0.00009 -0.00006 0.00004 0.00006 -0.00011 0.00004 0.00007 -0.00011 -0.00089 -0.00108 -0.00097 -0.00090 -0.00109 -0.00098 0.00001 0.00018 0.00016 -0.00003 0.00013 0.00012 0.00091 0.00085 0.00076 0.00100 0.00094 0.00085 0.00170 0.00156 0.00156 0.00173 0.00159 0.00160 -0.00035 -0.00026 -0.00038 -0.00029 0.00020 0.00009 0.00023 0.00011 -0.00075 -0.00057 -0.00077 -0.00051 -0.00033 -0.00053 -0.00068 -0.00050 -0.00071 0.00163 0.00146 0.00165 0.00147 0.00130 0.00148 0.00154 0.00136 0.00155 0.00075 0.00069 0.00072 0.00084 0.00078 0.00081 0.00091 0.00085 0.00088 0.00047 0.00031 0.00037 0.00021 0.00001 -0.00020 0.00013 -0.00008 -0.00030 -0.00008 -0.00013 0.00010 2.37467 2.37407 2.79480 2.80924 2.81236 2.78128 2.68115 2.68277 2.92924 2.10898 2.08664 2.08408 2.08555 2.91163 2.08824 2.11546 2.91138 2.09090 2.11580 2.08853 2.08596 2.09026 2.08839 2.08605 2.09004 2.85424 2.85401 2.57172 2.05996 2.05996 1.98765 1.96945 1.98902 2.17876 2.17957 1.92461 1.92348 1.95918 1.91276 1.90531 1.89195 1.86930 1.96189 1.90142 1.87281 1.90333 1.92414 1.89914 1.96653 1.87836 1.94542 1.89542 1.91676 1.85699 1.97475 1.87937 1.94132 1.89438 1.91571 1.85334 1.95339 1.92107 1.92852 1.88216 1.87852 1.89849 1.95523 1.92218 1.92579 1.88348 1.87715 1.89833 2.19166 2.23837 1.85315 2.19150 2.23879 1.85288 1.89708 2.12695 2.25916 1.89700 2.12698 2.25920 -2.44148 1.71396 -0.36083 1.53875 -0.58900 -2.66379 1.28332 -2.91078 -0.88085 -2.70642 -0.61733 1.41260 -2.67612 -0.58266 1.44124 1.30478 -2.88495 -0.86105 -1.40289 0.70873 2.76207 1.71255 -2.45902 -0.40568 -0.01557 3.12852 -3.13430 0.00980 0.01976 -3.12741 3.13846 -0.00870 -3.06734 1.10532 -0.97872 -0.90801 -3.01853 1.18062 1.12256 -0.98795 -3.07199 -1.05689 1.03590 3.13306 -3.13608 -1.04329 1.05387 1.12302 -3.06737 -0.97021 -1.08821 1.00820 3.10412 3.11012 -1.07666 1.01926 1.09155 -3.09523 -0.99930 3.13703 -0.00400 -0.00716 3.13500 3.13983 -0.00025 0.00401 -3.13607 0.00191 -3.14134 -3.14030 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000017 0.003993 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.753694e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 11 12 5 7 8 6 11 12 6 15 16 17 18 9 19 20 10 21 22 23 24 25 26 27 28 13 14 14 29 30 1.2567 1.2564 1.479 1.4866 1.4883 1.4718 1.4188 1.4196 1.55 1.116 1.1042 1.1028 1.1036 1.5407 1.105 1.1195 1.5406 1.1064 1.1196 1.1052 1.1038 1.1061 1.1051 1.1039 1.106 1.5104 1.5103 1.3609 1.0901 1.0901 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 6 6 11 3 3 3 6 6 15 4 4 4 5 5 17 3 3 3 9 9 19 3 3 3 10 10 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 4 2 2 4 11 11 14 12 12 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 8 8 11 12 12 6 15 16 15 16 16 5 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 4 13 13 4 14 14 14 29 29 13 30 30 113.8902 112.8426 113.9571 124.8332 124.8821 110.2706 110.1972 112.2471 109.5977 109.1661 108.4072 107.1084 112.4174 108.9467 107.3071 109.0523 110.2323 108.8096 112.6817 107.6151 111.4626 108.5921 109.8255 106.4026 113.1434 107.684 111.2255 108.5409 109.7587 106.1932 111.9326 110.0571 110.4923 107.8488 107.6278 108.7751 112.027 110.1235 110.34 107.9233 107.5506 108.7691 125.576 128.2435 106.1803 125.5654 128.2677 106.166 108.6924 121.8614 129.4462 108.6875 121.8633 129.4491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 11 11 11 12 12 12 6 6 12 12 6 6 11 11 3 3 3 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 4 4 2 2 4 4 11 11 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 6 15 16 6 15 16 9 19 20 9 19 20 10 21 22 10 21 22 5 17 18 5 17 18 1 13 1 13 2 14 2 14 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 14 29 14 29 13 30 13 30 12 30 12 -139.8356 98.2649 -20.6182 88.215 -33.6846 -152.5676 73.5278 -166.7859 -50.4787 -155.0644 -35.3782 80.9291 -153.3825 -33.4327 82.5334 74.7011 -165.3492 -49.383 -80.4769 40.5178 158.1652 98.0227 -140.9826 -23.3352 -0.872 179.266 -179.56 0.5781 1.1206 -179.1921 179.8077 -0.5049 -175.7029 63.363 -56.0319 -51.9961 -172.9302 67.6749 64.3574 -56.5767 -175.9717 -60.649 59.2693 179.417 -179.7685 -59.8502 60.2975 64.2564 -175.8253 -55.6776 -62.3932 57.7259 177.8115 178.1483 -61.7325 58.3531 62.489 -177.3919 -57.3062 179.7117 -0.247 -0.4313 179.6101 179.8983 -0.0033 0.2223 -179.6794 0.1269 -179.9813 -179.9185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:5.3,6.3,9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s1s4;s2s4;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.623404 0.000000 4.751571 4.712309 0.000000 2.347813 2.346687 3.758225 0.000000 3.601603 3.679311 1.495975 2.490368 0.000000 2.987430 2.980825 2.429073 1.481320 1.544959 0.000000 5.305632 6.059080 1.499481 4.863770 2.485616 3.653546 0.000000 5.972811 4.717409 1.501473 4.509288 2.471922 3.274534 2.486352 0.000000 4.764241 6.666624 2.481063 4.989395 3.070898 3.883901 1.528992 3.807199 0.000000 7.056159 5.883379 2.480985 5.692228 3.785168 4.321237 3.097048 1.529287 4.273103 0.000000 1.200454 3.518817 4.682981 1.437463 3.366863 2.585219 5.501581 5.676649 5.281568 6.858885 0.000000 3.518996 1.200805 4.663420 1.437241 3.410135 2.582378 5.887041 5.036175 6.247668 6.268127 2.366480 0.000000 2.466245 3.502145 5.941796 2.342809 4.533733 3.786515 6.827332 6.742799 6.727631 8.005684 1.519672 2.338958 0.000000 3.502216 2.466845 5.933049 2.342962 4.551927 3.785523 7.006512 6.448882 7.180034 7.727162 2.339780 1.519207 1.336986 0.000000 4.166297 3.247531 2.190592 2.703531 1.109831 2.196774 3.128497 2.562773 3.978136 4.062071 3.681868 3.173473 4.542435 4.320178 0.000000 3.117046 4.381387 2.162069 2.771564 1.112062 2.182800 2.516924 3.368334 2.688863 4.618734 3.164343 3.855858 4.398021 4.699427 1.775583 0.000000 2.746055 3.947638 2.696855 2.124732 2.193014 1.114711 3.684634 3.804819 3.510246 4.585348 2.750964 3.419390 4.146740 4.418909 3.115753 2.503676 0.000000 3.976342 2.693854 2.644978 2.120661 2.202266 1.114187 4.080961 3.018628 4.537498 3.885033 3.432130 2.721835 4.419071 4.130342 2.605208 3.114206 1.796359 0.000000 6.337169 6.803250 2.125158 5.793917 3.423378 4.478049 1.114064 2.587964 2.166146 2.646765 6.524456 6.761131 7.857291 7.969435 3.984932 3.609893 4.467132 4.701830 0.000000 5.565742 6.241093 2.185302 5.152171 2.727441 4.154925 1.111195 2.897325 2.179781 3.745636 5.716186 6.063011 6.921991 7.086604 3.052053 2.555114 4.369659 4.667673 1.784095 0.000000 5.854196 3.808603 2.132326 4.037527 2.555771 2.967398 3.424666 1.113916 4.607245 2.165042 5.355677 4.309689 6.260636 5.786493 2.425578 3.623928 3.699553 2.432318 3.665485 3.798366 0.000000 6.512268 5.129254 2.186693 5.079019 2.910803 4.019264 2.704895 1.111331 4.194080 2.178699 6.190367 5.485014 7.158276 6.825441 2.670998 3.643310 4.654870 3.887346 2.765584 2.690284 1.783653 0.000000 3.849934 6.304640 2.813888 4.410861 2.831260 3.567869 2.192703 4.262805 1.096581 5.002055 4.465893 5.719096 5.889678 6.472920 3.735627 2.116062 3.191950 4.434223 3.097483 2.536377 4.892946 4.623121 0.000000 4.802760 6.738184 2.682966 5.024010 3.405831 3.813708 2.177432 3.987079 1.098681 4.191085 5.352170 6.331623 6.854438 7.310842 4.437045 3.230902 3.195576 4.343175 2.547645 3.097495 4.698258 4.613842 1.760699 0.000000 5.598445 7.719927 3.437271 6.027828 4.079879 4.970550 2.177218 4.617558 1.094362 4.933230 6.215807 7.287411 7.645966 8.162993 4.899863 3.595668 4.574903 5.626330 2.475428 2.544107 5.520712 4.857359 1.770996 1.773507 0.000000 7.516366 6.814606 2.829794 6.409507 4.269745 5.007549 2.880195 2.190798 4.027069 1.095764 7.458845 7.106327 8.684902 8.516189 4.614756 4.911315 5.151775 4.746964 2.080539 3.490222 3.093140 2.517195 4.913414 4.018550 4.465780 0.000000 6.822706 5.893347 2.665936 5.545046 3.939864 4.116965 3.417821 2.177678 4.269474 1.098860 6.681069 6.213098 7.885140 7.665927 4.426527 4.775752 4.175122 3.598637 3.040260 4.285804 2.563472 3.095967 4.990005 3.909620 4.994308 1.762478 0.000000 7.913225 6.137533 3.434914 6.333366 4.586218 5.052964 4.109544 2.176487 5.353203 1.094717 7.597445 6.705509 8.630977 8.202777 4.667438 5.500388 5.432915 4.449320 3.623355 4.626367 2.456675 2.557617 6.061153 5.283267 5.989960 1.771575 1.773578 0.000000 2.827739 4.539904 6.850850 3.359908 5.439243 4.752605 7.618587 7.734335 7.378857 9.000827 2.262220 3.401354 1.079163 2.193438 5.478678 5.150325 4.984505 5.445846 8.678717 7.670631 7.303080 8.123533 6.455952 7.523144 8.226292 9.635382 8.868860 9.662186 0.000000 4.539816 2.829079 6.835322 3.360100 5.470114 4.750957 7.943483 7.204823 8.202595 8.489682 3.402155 2.262075 2.193473 1.079159 5.098730 5.667388 5.440671 4.961963 8.884824 7.971338 6.456119 7.516390 7.509213 8.353808 9.183996 9.323055 8.467667 8.868590 2.727521 0.000000 1.1329968 0.3697351 0.2930305 -10.02929 -9.94513 -9.94450 -9.93806 -9.92154 -9.91648 -9.91562 -9.87641 -9.87517 -1.01800 -1.00841 -0.88523 -0.83226 -0.76636 -0.68716 -0.68487 -0.63975 -0.62135 -0.58067 -0.55681 -0.55330 -0.50951 -0.50530 -0.45376 -0.44140 -0.43394 -0.42315 -0.41688 -0.40538 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0.000000 6.480517 5.233967 2.162219 5.092113 2.944059 4.019026 2.706551 1.119628 4.214745 2.189370 6.170022 5.551627 7.182264 6.880333 2.720714 3.709705 4.642965 3.845178 2.675823 2.761981 1.780095 0.000000 3.896124 6.513667 2.817579 4.550003 2.899248 3.680252 2.206222 4.271945 1.105203 5.008385 4.588658 5.879030 6.029967 6.651901 3.802419 2.188195 3.303258 4.528382 3.100419 2.581889 4.880461 4.686685 0.000000 5.105262 7.059290 2.777765 5.352283 3.575233 4.128985 2.181492 3.985147 1.103845 4.151632 5.686305 6.642388 7.184683 7.648853 4.574430 3.373941 3.571288 4.646184 2.498300 3.106074 4.732029 4.602718 1.785443 0.000000 5.677456 7.917103 3.471827 6.176285 4.126425 5.133560 2.188759 4.637855 1.106133 5.021748 6.343407 7.438390 7.769083 8.316748 4.892835 3.618829 4.803698 5.793391 2.508955 2.505468 5.530955 4.858991 1.784778 1.796656 0.000000 7.464655 6.859127 2.841634 6.397253 4.277553 4.988986 2.946285 2.207248 3.990717 1.105137 7.421553 7.125843 8.678801 8.532420 4.663543 4.922662 5.101455 4.722613 2.158769 3.663607 3.101635 2.570651 4.873616 3.838807 4.502549 0.000000 6.811567 5.822522 2.776546 5.505437 3.956201 4.093972 3.589967 2.182271 4.403739 1.103889 6.639686 6.155862 7.845805 7.611778 4.458774 4.792842 4.137618 3.564985 3.264745 4.484577 2.511567 3.106720 5.041854 3.996707 5.216714 1.786270 0.000000 7.904469 6.163541 3.476337 6.337318 4.606255 5.060907 4.157223 2.186624 5.375792 1.106010 7.578099 6.729315 8.637449 8.216126 4.708757 5.520107 5.422278 4.453648 3.648396 4.722307 2.493702 2.512305 6.071468 5.252242 6.048488 1.783745 1.796525 0.000000 2.864377 4.593651 6.872500 3.375346 5.451867 4.757414 7.647111 7.735614 7.544429 9.003165 2.282071 3.406230 1.090091 2.219335 5.465718 5.159404 4.995263 5.435369 8.700512 7.631280 7.257695 8.151297 6.599943 7.866474 8.350267 9.638443 8.848450 9.678401 0.000000 4.593963 2.864494 6.915584 3.375799 5.560870 4.758224 8.034892 7.264010 8.413926 8.517005 3.406413 2.281982 2.219364 1.090095 5.201031 5.775656 5.419362 4.920520 8.946359 8.025171 6.471844 7.607735 7.712052 8.704897 9.354421 9.371040 8.425846 8.907486 2.746131 0.000000 1.1073350 0.3647223 0.2879292 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 6786 NPrTT= 34272 LenC2= 6225 LenP2D= 20749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.10D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.405903877142 -649.434138644827 -0.028234767685 -649.478482785343 -0.044344140516 -648.055757451296 1.422725334047 -649.672280689813 -1.616523238517 -649.520401071878 0.151879617934 -649.718349085997 -0.197948014119 -649.742836536827 -0.024487450829 -649.743932679225 -0.001096142398 -649.743995794058 -0.000063114833 -649.743997741651 -0.000001947593 -649.743999819874 -0.000002078223 -649.744000252364 -0.000000432491 -649.744000291486 -0.000000039122 -649.744000365544 -0.000000074058 -649.744000429183 -0.000000063639 -649.744000445098 -0.000000015915 -649.744000446159 -0.000000001061 -649.744000446327 -0.000000000168 -649.744000446341 -0.000000000014 -649.744000446340 0.000000000001 -649.744000446 21 6.470429249271e+02 -3.313504345119e+03 1.117535898126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85797573e-01 1.53694233e-01 5.07304383e-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 8 8 7 7 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 0.024263474 -0.077731006 0.003970611 0.023546607 0.075970520 -0.015950890 0.001604903 0.007805699 0.019555522 -0.002966523 0.000533535 -0.002736708 0.004080512 -0.006905589 -0.007950192 -0.009064086 -0.001435798 -0.000477736 0.003583738 0.001398432 -0.010981286 -0.005430284 -0.004165056 -0.009704020 0.000687424 -0.003086617 -0.001554488 0.001753150 0.001761115 -0.003267731 -0.019320506 0.086102067 -0.007198574 -0.018686481 -0.084738189 0.014882671 0.005446494 -0.020990708 0.001230533 0.005219476 0.020699215 -0.004019219 0.001165178 0.003072136 -0.001002698 0.001571041 0.002641028 -0.004365744 -0.001572611 0.005335344 0.005307173 -0.002144638 -0.003320383 0.005630117 -0.005801346 -0.001286878 0.001061903 -0.001373743 0.002131700 0.003669094 0.002294449 -0.003917118 0.001591894 -0.000087842 -0.000053171 0.004295147 -0.004549511 -0.001699350 0.002988310 0.001594957 0.001490955 -0.003851468 0.004506736 -0.004416613 0.004489034 0.005233446 -0.001336519 0.002667843 -0.003386445 -0.001342070 -0.002345742 0.002752314 0.006988469 -0.000266317 -0.007433347 -0.003760883 0.002680002 -0.007486536 0.004255731 0.001652958 0.086102067 0.018667398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.755676029562 -649.756794865710 -0.001118836148 -649.756797009557 -0.000002143847 -649.756796277786 0.000000731771 -649.756800034802 -0.000003757015 -649.756773826128 0.000026208674 -649.756773541142 0.000000284986 -649.756773945968 -0.000000404826 -649.756773977245 -0.000000031277 -649.756774020486 -0.000000043241 -649.756774021765 -0.000000001279 -649.756774021868 -0.000000000103 -649.756774021899 -0.000000000031 -649.756774022 13 6.466177070774e+02 -3.300996787358e+03 1.111472164389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780353 -18.780061 -14.059627 -13.986764 -10.034229 -10.033918 -9.952641 -9.952129 -9.940455 -9.923989 -9.918516 -9.917516 -9.881239 -9.878997 -0.994863 -0.977352 -0.894636 -0.835764 -0.771545 -0.689679 -0.684815 -0.643616 -0.630571 -0.586254 -0.562375 -0.557599 -0.509609 -0.506715 -0.453269 -0.443868 -0.435881 -0.423831 -0.419451 -0.409144 -0.394330 -0.390182 -0.383362 -0.376184 -0.370523 -0.362153 -0.354199 -0.338219 -0.332055 -0.317238 -0.311346 -0.306924 -0.292413 -0.288511 -0.280839 -0.253350 -0.245714 -0.231026 -0.160764 -0.142617 -0.007043 0.002653 0.071859 0.081286 0.085299 0.092343 0.099868 0.107834 0.113144 0.117353 0.123761 0.128721 0.134294 0.139949 0.143427 0.150184 0.159252 0.170097 0.174568 0.177921 0.180168 0.187652 0.191687 0.193808 0.202304 0.213257 0.220167 0.222846 0.238996 0.244132 0.251213 0.269224 0.274675 0.276560 0.297279 0.304913 0.308028 0.311433 0.325432 0.333340 0.335307 0.336520 0.346632 0.355044 0.362818 0.383695 0.386986 0.397701 0.403213 0.417910 0.428211 0.437442 0.441339 0.452510 0.460899 0.462429 0.493248 0.504405 0.511241 0.522395 0.573401 0.591741 0.628610 0.641285 0.695354 0.706320 0.736051 0.744894 0.752653 0.767517 0.781735 0.825042 0.844644 0.860102 0.875036 0.888571 0.892839 0.913615 0.925959 0.931727 0.973533 0.989426 0.997323 1.026326 1.041427 1.064201 1.081635 1.092483 1.099155 1.107448 1.121678 1.137370 1.149540 1.203731 1.212920 1.234460 1.284832 1.323328 1.358120 1.365535 1.484709 1.526608 1.652044 1.666479 22.273224 22.421784 22.477126 22.498446 22.538083 22.559500 22.625326 22.645340 22.648895 22.658400 31.484313 31.540376 41.516962 41.522612 29.117154 29.117122 22.044216 22.049660 15.957320 15.957406 15.953685 15.955468 15.957723 15.958027 15.959227 15.959325 15.957105 15.957076 2.398255 2.670536 2.183899 1.716489 1.613222 1.546342 1.396406 1.528014 1.970583 1.498394 1.482217 1.422506 1.461071 1.290290 1.672373 1.184207 1.199477 1.338487 1.318050 1.373145 1.102545 2.179424 1.113604 2.177807 1.282880 1.730048 1.196889 1.205503 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2.811095 3.803477 3.651096 5.160264 5.159925 57.411280 57.411989 57.381646 57.402666 57.409958 57.410902 57.381436 57.382759 57.382767 57.390483 80.075785 80.072114 105.843299 105.844018 6.466177070774D+02 PT2265S 2017-11-30T01:33:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N 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 -0.152981 -0.154325 -0.106325 -0.229972 -0.364107 -0.383733 -0.325860 -0.330797 -0.688424 -0.691840 0.166068 0.161193 -0.263994 -0.261931 0.227518 0.226906 0.254089 0.240675 0.203708 0.191717 0.216360 0.194182 0.221050 0.231492 0.211802 0.210726 0.233045 0.214316 0.274758 0.274688 0.00000 -10.03392 -9.95264 -9.95213 -9.94046 -9.92399 -9.91852 -9.91752 -9.88124 -9.87900 -0.99486 -0.97735 -0.89464 -0.83576 -0.77155 -0.68968 -0.68481 -0.64362 -0.63057 -0.58625 -0.56237 -0.55760 -0.50961 -0.50671 -0.45327 -0.44387 -0.43588 -0.42383 -0.41945 -0.40914 -0.39433 -0.39018 -0.38336 -0.37618 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 1.13256 0.85911 0.98155 0.85257 1.28059 1.06909 1.01171 0.40911 0.23480 0.36483 1.13256 0.85911 0.98183 0.85092 1.28419 1.07846 0.99886 0.41350 0.24251 0.35356 1.15937 0.83096 0.82565 0.75300 0.88823 0.95004 1.17866 0.04726 0.09216 0.37667 1.15922 0.83099 0.82645 0.69949 0.98511 0.97319 1.12651 0.14514 0.03961 0.41078 1.17434 0.81421 0.73411 0.63074 0.79710 0.95569 0.87865 0.01467 0.23050 0.13735 1.17434 0.81416 0.73854 0.63046 0.73415 0.98644 0.91346 0.03253 0.22329 0.12826 1.17436 0.81427 0.73449 0.61495 0.88198 0.85500 0.88409 0.15459 0.05305 0.16264 1.17436 0.81425 0.73429 0.61849 0.90905 0.79792 0.91364 0.12040 0.08784 0.15891 1.17426 0.81434 0.72703 0.67973 0.91923 0.86312 0.92274 0.22291 0.12302 0.22534 1.17426 0.81435 0.72709 0.67622 0.89015 0.91783 0.89673 0.16816 0.21753 0.19013 1.17457 0.81416 0.79854 0.23640 0.88977 0.84917 0.74505 0.08410 0.06141 0.16222 1.17457 0.81416 0.79879 0.23437 0.88691 0.84680 0.74898 0.09845 0.06163 0.16065 1.17445 0.81410 0.76393 0.54709 0.90041 0.93402 0.75714 0.13110 0.01933 0.21788 1.17445 0.81411 0.76444 0.54271 0.90237 0.93830 0.75064 0.13380 0.02721 0.20760 0.51296 0.27272 0.51619 0.24937 0.50891 0.23555 0.50998 0.25096 0.51798 0.27701 0.51313 0.29654 0.51748 0.26618 0.51266 0.29547 0.51180 0.26748 0.50913 0.26457 0.50941 0.28482 0.51240 0.27997 0.50897 0.26433 0.50931 0.28153 0.50680 0.21912 0.50681 0.21908 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 O O N N 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 -0.195912 -0.195504 -0.102007 -0.196487 -0.367354 -0.375631 -0.329416 -0.329152 -0.671732 -0.672450 0.184610 0.174702 -0.259440 -0.255613 0.214321 0.234435 0.255543 0.239059 0.205008 0.190335 0.216339 0.191870 0.220721 0.226301 0.205771 0.207630 0.226700 0.209164 0.274077 0.274113 0.00000 -1.96652437e-01 1.39679720e-01 4.69108054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4998 0.3550 1.1924 1.3407 -68.4849 -97.7280 -84.5096 0.7409 -0.8730 1.5429 15.0892 -14.1538 -0.9354 0.7409 -0.8730 1.5429 -103.0166 2.8562 -9.9328 9.3482 2.1681 14.7872 -14.3004 -2.0892 1.6965 -5.9901 -3331.2594 -1194.5676 -295.3127 -5.0136 -46.8889 17.4799 139.9890 -12.1141 125.1022 -794.2297 -683.9992 -227.7983 33.4795 -16.5679 4.6600 0 -649.756774 9.204E-9 2.818E-5 11.2184789,-10.5230045,-0.6954744,0.5508462,-0.6490849,1.1470872 C01[X(C10H16N2O2)] -0.1966524 0.1396797 0.4691081 @ -0.000022191 0.000105503 -0.000004244 -0.000019450 -0.000088278 0.000001939 0.000006011 -0.000028031 0.000012420 0.000016723 -0.000035596 -0.000006283 0.000041580 0.000025260 -0.000025358 0.000024013 0.000026868 -0.000027245 -0.000019528 0.000032441 0.000013066 0.000002359 -0.000019513 0.000009807 0.000007777 -0.000003367 0.000000386 -0.000010004 0.000002035 -0.000001435 0.000006417 -0.000136012 0.000016236 0.000008464 0.000136346 -0.000000301 0.000008928 -0.000003542 0.000010785 0.000006658 0.000005489 -0.000013988 -0.000000685 0.000006081 0.000019022 0.000003463 -0.000020867 0.000005215 -0.000018391 -0.000001968 0.000008104 -0.000011008 -0.000002760 0.000001652 0.000001163 0.000004170 0.000007534 0.000009408 -0.000000176 -0.000007146 -0.000007307 -0.000007689 -0.000001183 -0.000004533 0.000011292 0.000003015 -0.000012647 0.000015399 -0.000009085 -0.000006553 -0.000017012 0.000004637 -0.000005473 0.000002782 0.000004785 -0.000002843 -0.000001993 -0.000014718 0.000011521 -0.000002279 -0.000012392 -0.000004634 -0.000008281 -0.000006021 -0.000004450 0.000013366 0.000006718 -0.000004791 -0.000009669 0.000004076 180.11919999999992 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:5.3,6.3,9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s1s4;s2s4;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000217844 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:5.3,6.3,9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s1s4;s2s4;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30267.inp" -scrdir="/scratch/" chk=000217844-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000217844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 14 14 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 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 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 2 2 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 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| 0.000261 0.000059 0.076007 0.025579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.059426e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.1501100778 172 400 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:5.3,6.3,9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s1s4;s2s4;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696828 0.000000 4.721506 4.830234 0.000000 2.380484 2.380847 3.797209 0.000000 3.537117 3.819482 1.479020 2.511702 0.000000 2.996349 2.997831 2.484584 1.471756 1.550046 0.000000 5.276548 6.187263 1.486644 4.913548 2.485670 3.718982 0.000000 5.919995 4.793089 1.488306 4.499744 2.472164 3.254433 2.494396 0.000000 4.867926 6.888844 2.520017 5.164380 3.152852 4.058126 1.540738 3.819289 0.000000 7.026903 5.900969 2.528035 5.679009 3.799392 4.308618 3.180146 1.540623 4.306338 0.000000 1.256691 3.537733 4.676837 1.418757 3.333582 2.562088 5.511878 5.632427 5.437196 6.825162 0.000000 3.538194 1.256376 4.731287 1.419586 3.484124 2.563391 5.962505 5.072955 6.429664 6.274214 2.328873 0.000000 2.492080 3.549757 5.961665 2.342747 4.546279 3.775177 6.855948 6.738735 6.889503 7.996781 1.510402 2.334541 0.000000 3.550107 2.491943 5.986271 2.343079 4.611192 3.775693 7.072268 6.473369 7.371647 7.728343 2.334715 1.510278 1.360900 0.000000 4.073543 3.435630 2.163973 2.708340 1.115997 2.187221 3.096169 2.595642 4.029497 4.105996 3.615976 3.270036 4.537580 4.380608 0.000000 2.999463 4.533612 2.121844 2.786827 1.104172 2.168577 2.508489 3.374446 2.754154 4.634674 3.121924 3.933378 4.410209 4.773769 1.785961 0.000000 2.789543 3.913798 2.752393 2.106267 2.175996 1.102847 3.775998 3.760692 3.721112 4.548125 2.751012 3.363070 4.131797 4.388730 3.092100 2.466362 0.000000 3.999957 2.620667 2.712543 2.085780 2.191764 1.103627 4.145527 2.983029 4.703350 3.863651 3.399829 2.652391 4.388151 4.076013 2.575944 3.087799 1.794193 0.000000 6.324804 6.889407 2.103689 5.830380 3.401131 4.536152 1.105038 2.550620 2.163479 2.730466 6.532844 6.809665 7.874672 8.009979 3.918845 3.586914 4.568970 4.763548 0.000000 5.461614 6.359047 2.163607 5.153967 2.710573 4.179236 1.119468 2.956581 2.190215 3.890277 5.662223 6.108186 6.891584 7.109779 2.988443 2.543960 4.421533 4.686891 1.781284 0.000000 5.761869 3.842239 2.107064 3.973524 2.514759 2.885764 3.409344 1.106445 4.615410 2.163750 5.257996 4.301560 6.209340 5.762701 2.433284 3.585334 3.589744 2.331700 3.623646 3.808522 0.000000 6.480517 5.233967 2.162219 5.092112 2.944059 4.019026 2.706551 1.119628 4.214745 2.189370 6.170022 5.551627 7.182263 6.880332 2.720714 3.709704 4.642965 3.845177 2.675823 2.761980 1.780095 0.000000 3.896125 6.513667 2.817580 4.550004 2.899248 3.680253 2.206222 4.271945 1.105203 5.008385 4.588658 5.879031 6.029968 6.651902 3.802420 2.188195 3.303258 4.528382 3.100419 2.581889 4.880461 4.686685 0.000000 5.105263 7.059291 2.777766 5.352284 3.575234 4.128986 2.181492 3.985147 1.103845 4.151632 5.686306 6.642389 7.184683 7.648854 4.574430 3.373941 3.571288 4.646184 2.498300 3.106074 4.732029 4.602718 1.785443 0.000000 5.677457 7.917103 3.471827 6.176286 4.126426 5.133560 2.188759 4.637854 1.106133 5.021748 6.343408 7.438391 7.769084 8.316749 4.892835 3.618829 4.803699 5.793391 2.508954 2.505467 5.530954 4.858991 1.784778 1.796656 0.000000 7.464656 6.859128 2.841634 6.397253 4.277553 4.988986 2.946284 2.207248 3.990718 1.105137 7.421554 7.125843 8.678801 8.532420 4.663543 4.922662 5.101455 4.722613 2.158769 3.663607 3.101634 2.570651 4.873617 3.838808 4.502549 0.000000 6.811568 5.822523 2.776546 5.505437 3.956202 4.093973 3.589967 2.182272 4.403739 1.103889 6.639687 6.155862 7.845806 7.611778 4.458775 4.792842 4.137618 3.564986 3.264745 4.484578 2.511567 3.106720 5.041854 3.996707 5.216714 1.786270 0.000000 7.904469 6.163542 3.476337 6.337318 4.606255 5.060907 4.157223 2.186624 5.375792 1.106010 7.578100 6.729316 8.637449 8.216126 4.708757 5.520106 5.422278 4.453648 3.648396 4.722307 2.493701 2.512305 6.071468 5.252242 6.048488 1.783745 1.796525 0.000000 2.864377 4.593652 6.872501 3.375346 5.451867 4.757414 7.647111 7.735614 7.544429 9.003165 2.282071 3.406230 1.090091 2.219335 5.465718 5.159405 4.995263 5.435369 8.700511 7.631280 7.257696 8.151297 6.599944 7.866475 8.350268 9.638444 8.848451 9.678401 0.000000 4.593963 2.864494 6.915584 3.375798 5.560869 4.758224 8.034892 7.264010 8.413926 8.517005 3.406413 2.281981 2.219364 1.090095 5.201031 5.775656 5.419362 4.920520 8.946359 8.025170 6.471844 7.607734 7.712053 8.704897 9.354421 9.371039 8.425846 8.907486 2.746131 0.000000 C10H16N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:9,10,7,8,13,14,5,6,11,12,3,4,1,2/E:(1,2)(3,4)(5,6)(9,10)(13,14)/CRV:5.3,6.3,9.3,10.3,13.1,14.1/rA:30O1O1NNCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s7;s8;s1s4;s2s4;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1073349 0.3647222 0.2879292 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= 6786 NPrTT= 34272 LenC2= 6225 LenP2D= 20749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.10D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 171 171 171 171 171 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -649.413910356589 -649.441170169934 -0.027259813345 -649.512139944307 -0.070969774373 -648.106926384468 1.405213559838 -649.658806362992 -1.551879978524 -648.401503474939 1.257302888053 -649.640706649591 -1.239203174652 -649.745569906510 -0.104863256919 -649.756163190041 -0.010593283531 -649.756584215151 -0.000421025110 -649.756688801754 -0.000104586603 -649.756710256118 -0.000021454364 -649.756719375437 -0.000009119319 -649.756720717199 -0.000001341762 -649.756777654944 -0.000056937745 -649.756776959732 0.000000695212 -649.756777859217 -0.000000899485 -649.756777863763 -0.000000004546 -649.756777873601 -0.000000009838 -649.756777874686 -0.000000001086 -649.756777874756 -0.000000000070 -649.756777874767 -0.000000000011 -649.756777874749 0.000000000018 -649.756777875 23 6.466175730030e+02 -3.300996413861e+03 1.111471952905e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282498. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 4.91D+02 1.54D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 3.81D+02 4.00D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 3.07D+00 2.21D-01. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 9.77D-04 3.86D-03. 50 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 1.56D-07 6.90D-05. 5 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 2.22D-11 5.34D-07. 1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 2.53D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.264 -0.008 148.815 6.573 4.037 84.790 197.854 5.313 373.443 12.756 23.219 138.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.800S 2017-11-30T01:39:34.000+01:00 -18.78036 -18.78005 -14.05963 -13.98678 -10.03423 -10.03392 -9.95264 -9.95213 -9.94045 -9.92399 -9.91852 -9.91752 -9.88124 -9.87900 -0.99486 -0.97735 -0.89464 -0.83577 -0.77155 -0.68968 -0.68482 -0.64362 -0.63057 -0.58626 -0.56238 -0.55760 -0.50961 -0.50672 -0.45327 -0.44387 -0.43588 -0.42383 -0.41945 -0.40915 -0.39433 -0.39018 -0.38336 -0.37618 -0.37052 -0.36215 -0.35420 -0.33822 -0.33206 -0.31724 -0.31135 -0.30693 -0.29242 -0.28851 -0.28084 -0.25335 -0.24571 -0.23103 -0.16078 -0.14262 -0.00704 0.00265 0.07185 0.08129 0.08530 0.09234 0.09987 0.10783 0.11314 0.11735 0.12376 0.12872 0.13430 0.13994 0.14343 0.15018 0.15926 0.17010 0.17457 0.17792 0.18017 0.18765 0.19168 0.19382 0.20230 0.21326 0.22016 0.22284 0.23900 0.24411 0.25122 0.26921 0.27466 0.27656 0.29728 0.30491 0.30803 0.31143 0.32544 0.33334 0.33530 0.33653 0.34666 0.35504 0.36281 0.38368 0.38698 0.39767 0.40321 0.41791 0.42821 0.43743 0.44134 0.45250 0.46091 0.46243 0.49324 0.50441 0.51124 0.52236 0.57337 0.59174 0.62860 0.64128 0.69536 0.70632 0.73605 0.74489 0.75263 0.76752 0.78174 0.82504 0.84462 0.86009 0.87503 0.88857 0.89284 0.91361 0.92595 0.93172 0.97353 0.98942 0.99733 1.02632 1.04143 1.06420 1.08164 1.09248 1.09915 1.10745 1.12168 1.13737 1.14954 1.20372 1.21292 1.23445 1.28483 1.32333 1.35811 1.36553 1.48471 1.52660 1.65204 1.66648 22.27322 22.42178 22.47712 22.49844 22.53808 22.55950 22.62533 22.64533 22.64889 22.65839 31.48431 31.54036 41.51696 41.52262 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 O O N N 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 -0.195942 -0.195471 -0.102025 -0.196501 -0.367371 -0.375523 -0.329355 -0.329281 -0.671795 -0.672349 0.184626 0.174613 -0.259480 -0.255578 0.214341 0.234424 0.255521 0.239047 0.204997 0.190352 0.216366 0.191904 0.220730 0.226326 0.205782 0.207603 0.226689 0.209152 0.274112 0.274085 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 O O N N C C C C C C C C C C -0.195942 -0.195471 -0.102025 -0.196501 0.081393 0.119045 0.065995 0.078989 -0.018957 -0.028905 0.184626 0.174613 0.014631 0.018507 0.00000 -1.93167465e-01 -5.25409061e-03 -4.90878324e-01 1.43263756e+02 -8.14325997e-03 1.48815453e+02 6.57293999e+00 4.03711847e+00 8.47896360e+01 -0.0008 -0.0008 -0.0008 4.6490 6.1283 10.5233 21.1230 31.0200 56.3694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9054 30.9242 56.3191 60.1272 88.8936 90.7772 138.3480 164.1082 205.2050 243.5783 247.6802 279.4845 294.9081 299.4969 316.7766 389.1572 399.8025 448.2850 487.3375 546.6816 604.5468 626.7707 689.2335 722.0556 736.5248 762.9821 772.9444 796.5619 802.4874 820.5191 908.8152 937.4958 950.0580 990.6609 1022.4107 1043.1870 1067.1538 1075.1036 1078.9219 1085.6675 1100.2843 1122.8696 1135.3895 1209.5361 1213.3255 1272.6782 1282.1291 1287.3291 1291.8247 1317.3034 1330.0754 1359.5543 1363.4439 1371.2574 1385.8921 1388.4294 1389.5199 1448.8775 1461.9254 1464.5203 1472.8331 1480.8944 1487.0221 1488.3013 1493.0157 1579.5783 1618.4519 1674.0636 2856.5739 2864.2954 2898.6504 2983.0624 2984.7217 3022.1252 3033.6319 3035.9747 3050.3777 3076.0868 3077.7656 3091.8057 3092.0926 3102.7863 3204.1715 3233.0224 5.3847 4.3453 3.0265 3.1523 3.0971 2.0478 7.9780 1.6096 1.3747 1.6407 2.3269 2.0825 4.2357 2.8849 3.2405 3.9404 3.8566 2.7783 2.8858 3.8979 6.9558 2.4374 7.5050 4.0480 6.3837 1.7253 1.6357 1.1399 1.3178 2.0976 2.0389 1.3106 2.3289 2.2762 1.9234 2.8774 2.1518 2.4836 2.1442 2.0132 2.4479 2.2531 1.7629 2.3465 2.5503 1.2965 1.6535 1.2314 1.2580 1.2431 1.4629 3.3466 1.3378 1.3674 1.3845 1.2539 1.2492 1.1077 1.0534 1.0536 1.0547 1.0518 1.0730 1.0709 1.0772 6.9285 11.3253 10.6351 1.0718 1.0714 1.0705 1.0357 1.0356 1.0878 1.0597 1.0874 1.0891 1.0986 1.0980 1.1004 1.1004 1.1062 1.0894 1.1106 0.0011 0.0024 0.0057 0.0067 0.0144 0.0099 0.0900 0.0255 0.0341 0.0574 0.0841 0.0958 0.2170 0.1525 0.1916 0.3516 0.3632 0.3290 0.4038 0.6863 1.4978 0.5641 2.1005 1.2435 2.0403 0.5918 0.5758 0.4261 0.5000 0.8321 0.9922 0.6787 1.2385 1.3162 1.1846 1.8449 1.4438 1.6913 1.4706 1.3981 1.7461 1.6738 1.3390 2.0226 2.2121 1.2373 1.6014 1.2024 1.2369 1.2709 1.5248 3.6446 1.4653 1.5149 1.5667 1.4241 1.4211 1.3701 1.3265 1.3314 1.3480 1.3590 1.3979 1.3976 1.4148 10.1852 17.4784 17.5604 5.1530 5.1790 5.2995 5.4302 5.4358 5.8537 5.7460 5.9052 5.9706 6.1250 6.1283 6.1975 6.1985 6.2744 6.5898 6.8397 0.1270 0.1931 0.4478 0.8368 1.8583 0.2084 9.9528 0.4933 1.0060 0.5338 2.0632 2.4679 0.0249 4.3563 6.0876 7.2533 12.3001 8.0361 6.1466 0.0726 11.0502 1.7847 33.9565 2.7509 0.6602 14.6042 13.1119 4.5394 4.9747 71.2299 1.1698 0.0114 6.9606 3.3471 17.8735 5.6695 3.1420 20.1752 34.9996 3.8496 78.2086 0.1325 14.2451 22.1466 12.1624 11.4868 0.4712 27.0510 25.6879 6.9652 28.9407 172.3706 0.9488 23.4007 44.2710 14.1847 23.4594 21.6664 2.2359 5.0117 1.0624 3.7119 16.2758 12.0088 11.2031 5.4097 440.4936 0.6332 31.9914 153.6520 93.8752 29.1243 29.9050 14.7734 16.8711 16.5786 13.3907 30.4624 77.8446 26.6955 55.8321 4.8729 0.0239 1.3749 8 8 7 7 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 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