Gaussian 09 GINC-KIMIK2027 CBGUSER 000175232 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,12,13,17,16,7,9,11,10,15,14,8,3,2,6,5,4,1/CRV:9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:37OO1O1OO1O1CCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s8;s3s9s10;s7;s8;s1s5s8;s4s6s9;s1;s4;s16;s17;s7;s9;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7301.inp" -scrdir="/scratch/" chk=000175232.chk nprocshared=4 mem=7GB #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 000175232 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 10 11 15 17 14 15 8 9 12 20 10 13 14 11 15 21 11 22 23 24 25 26 27 18 28 29 19 30 31 32 33 34 35 36 37 1.3635 1.4312 1.214 1.2138 1.3634 1.4312 1.2235 1.2236 1.5637 1.5537 1.5352 1.0971 1.5084 1.5266 1.5056 1.498 1.4946 1.0961 1.4917 1.0944 1.0956 1.095 1.0956 1.096 1.0972 1.5138 1.0957 1.0957 1.514 1.0958 1.0957 1.0936 1.095 1.095 1.0935 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 15 8 8 8 9 9 12 7 7 7 10 10 13 7 7 7 11 11 15 2 2 8 3 3 9 7 7 7 22 22 23 8 8 8 25 25 26 1 1 5 4 4 6 1 1 1 18 18 28 4 4 4 19 19 30 16 16 16 32 32 33 17 17 17 35 35 36 1 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 9 12 20 12 20 20 10 13 14 13 14 14 11 15 21 15 21 21 8 11 11 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 5 8 8 6 9 9 18 28 29 28 29 29 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.4431 115.4374 107.0173 114.0282 110.0996 109.5096 110.2683 105.9319 102.1802 115.6334 109.8989 110.7876 111.3553 107.0243 103.2547 112.2537 112.1092 112.8881 108.0373 108.2304 128.8334 121.5291 109.553 128.2867 121.8001 109.8293 111.2327 110.4554 111.6726 107.0128 108.4576 107.8306 112.1708 111.6234 111.0897 107.9403 107.2399 106.496 126.4157 109.5291 124.0552 126.4159 109.5297 124.0544 109.005 109.4623 109.4151 109.7721 109.7546 109.4171 109.0044 109.4254 109.4769 109.7422 109.7628 109.4147 110.9625 110.5817 110.5973 108.8589 108.8633 106.8636 110.9542 110.6007 110.5795 108.8671 108.8507 106.8756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 14 14 14 17 17 15 15 15 9 9 9 12 12 12 20 20 20 8 8 8 12 12 12 20 20 20 8 8 8 9 9 9 20 20 20 7 7 13 13 14 14 7 7 7 10 10 10 14 14 14 7 7 10 10 13 13 7 7 15 15 21 21 7 7 11 11 21 21 2 2 8 8 1 1 1 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 8 18 28 29 6 9 19 30 31 10 13 14 10 13 14 10 13 14 11 15 21 11 15 21 11 15 21 22 23 24 22 23 24 22 23 24 2 11 2 11 2 11 25 26 27 25 26 27 25 26 27 1 5 1 5 1 5 3 10 3 10 3 10 4 6 4 6 4 6 3 9 3 9 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -0.003 179.9793 179.9966 -59.9256 59.9684 -0.0008 179.9775 179.9928 -59.9884 59.9178 -28.3514 -148.768 89.9637 92.9031 -27.5135 -148.7818 -148.2042 91.3792 -29.8891 26.5599 -95.3186 142.6033 -97.5103 140.6111 18.5331 146.3044 24.4259 -97.6521 64.1988 -177.1198 -57.1265 -175.9399 -57.2585 62.7348 -57.0363 61.6451 -178.3616 -163.8627 19.4886 -40.1294 143.2219 78.8621 -97.7865 -52.7489 68.5384 -172.76 -168.3732 -47.0858 71.6157 70.0533 -168.6594 -49.9579 67.5373 -112.4799 -179.9769 0.0059 -58.7617 121.2211 168.9609 -14.3645 -69.5881 107.0865 50.0554 -133.2699 -62.8262 117.1527 -179.0355 0.9434 61.4324 -118.5887 -3.4725 179.5984 173.4651 -3.464 -179.9964 -59.0917 59.0828 60.1171 -178.9782 -60.8037 -60.1781 60.7266 178.9011 179.9588 -59.1187 59.0715 60.1359 -178.9417 -60.7515 -60.1428 60.7796 178.9698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10337 LenP2D= 33360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.08D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 63 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00134 0.00198 0.00258 0.00337 0.00431 0.00507 0.00589 0.00755 0.00882 0.01321 0.02108 0.02341 0.02421 0.04017 0.04187 0.04207 0.04469 0.04635 0.04934 0.05218 0.05296 0.05364 0.05464 0.05536 0.05560 0.05602 0.05655 0.05678 0.05718 0.05789 0.05831 0.05888 0.05974 0.06115 0.06966 0.09031 0.10919 0.11143 0.11508 0.13016 0.13434 0.13637 0.14919 0.15431 0.15787 0.15878 0.15971 0.16001 0.16023 0.16034 0.16082 0.16105 0.16243 0.16844 0.17015 0.18832 0.19650 0.21726 0.22110 0.23295 0.24064 0.24291 0.24766 0.25089 0.25709 0.26485 0.26856 0.28528 0.29119 0.29719 0.30263 0.30753 0.31010 0.31064 0.31997 0.32652 0.33470 0.33986 0.34047 0.34128 0.34135 0.34148 0.34174 0.34177 0.34208 0.34249 0.34275 0.34280 0.34324 0.34342 0.34400 0.34464 0.34532 0.34633 0.35260 0.37391 0.39341 0.41160 0.49939 0.52547 0.88781 0.92900 0.96073 0.97979 RFO step: Lambda=-2.62500630D-08. 1 2 0.00074206 0.00000046 0.00000029 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.60309 2.83963 2.35380 2.34965 2.60778 2.83762 2.37773 2.37061 3.00340 2.95191 2.91673 2.08630 2.91843 2.90654 2.90852 2.93697 2.89760 2.09087 2.94002 2.08422 2.08893 2.09217 2.08307 2.08345 2.08524 2.87938 2.08708 2.08616 2.87973 2.08836 2.08727 2.08877 2.08477 2.08533 2.08869 2.08390 2.08471 2.02431 2.03432 1.83317 1.96916 1.89525 1.93595 1.91545 1.91291 1.78114 2.02584 1.87622 1.98081 1.83527 1.94773 1.83974 1.97568 1.96052 1.97966 1.85545 1.85153 2.22342 2.18119 1.87626 2.22705 2.18713 1.86764 1.94486 1.91616 1.95992 1.87784 1.88351 1.87846 1.92959 1.93538 1.92226 1.90860 1.89449 1.87218 2.16620 1.95827 2.15842 2.16926 1.92673 2.18711 1.86245 1.88688 1.86640 1.96936 1.97245 1.90126 1.85856 1.88473 1.88239 1.97063 1.96867 1.89489 1.91200 1.93635 1.93984 1.88956 1.88958 1.89519 1.91437 1.93171 1.93871 1.89400 1.89205 1.89194 0.11589 -3.00030 3.14158 -1.01867 1.02614 0.09326 -3.06225 3.03324 -1.12888 0.91578 -0.63277 -2.79583 1.29301 1.47808 -0.68498 -2.87932 -2.68092 1.43920 -0.75514 0.49415 -1.67925 2.50736 -1.63841 2.47138 0.37480 2.52849 0.35509 -1.74149 1.10211 -3.10242 -1.01338 -3.12984 -1.05119 1.03785 -1.01206 1.06659 -3.12755 -2.53510 0.53566 -0.34211 2.72865 1.79141 -1.42102 -1.05286 1.06711 3.13669 -3.10856 -0.98859 1.08099 1.10477 -3.05844 -0.98886 1.38145 -1.73487 -3.01343 0.15343 -0.85864 2.30822 2.92602 -0.16148 -1.18627 2.00942 0.84167 -2.24582 -3.01597 0.11153 1.17196 -1.98372 -0.85829 2.26921 -0.25943 2.82964 2.95084 -0.24328 -3.13758 -1.05239 1.05820 1.07579 -3.12221 -1.01162 -1.09107 0.99412 3.10471 -3.12791 -1.03861 1.06397 1.08985 -3.10403 -1.00145 -1.06645 1.02285 3.12543 0.00000 -0.00006 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00055 0.00074 0.00061 -0.00050 -0.00034 -0.00051 -0.00035 0.00024 0.00025 0.00020 0.00016 0.00017 0.00011 0.00021 0.00022 0.00017 -0.00068 -0.00063 -0.00064 -0.00051 -0.00046 -0.00047 -0.00064 -0.00058 -0.00060 2.60315 2.83944 2.35380 2.34966 2.60774 2.83774 2.37765 2.37060 3.00340 2.95189 2.91679 2.08631 2.91833 2.90649 2.90861 2.93696 2.89761 2.09087 2.94003 2.08422 2.08893 2.09217 2.08306 2.08345 2.08526 2.87946 2.08708 2.08617 2.87970 2.08837 2.08725 2.08875 2.08479 2.08533 2.08869 2.08390 2.08472 2.02420 2.03436 1.83319 1.96921 1.89524 1.93594 1.91545 1.91286 1.78115 2.02591 1.87614 1.98081 1.83532 1.94767 1.83978 1.97569 1.96054 1.97966 1.85542 1.85149 2.22350 2.18113 1.87624 2.22710 2.18710 1.86764 1.94484 1.91617 1.95993 1.87783 1.88352 1.87846 1.92963 1.93542 1.92223 1.90859 1.89451 1.87213 2.16617 1.95809 2.15863 2.16931 1.92662 2.18716 1.86239 1.88698 1.86643 1.96934 1.97240 1.90127 1.85852 1.88463 1.88241 1.97061 1.96876 1.89494 1.91203 1.93630 1.93983 1.88958 1.88961 1.89518 1.91437 1.93177 1.93868 1.89402 1.89204 1.89191 0.11595 -3.00011 3.14124 -1.01901 1.02588 0.09308 -3.06256 3.03184 -1.13039 0.91428 -0.63269 -2.79581 1.29312 1.47819 -0.68492 -2.87917 -2.68085 1.43922 -0.75503 0.49385 -1.67958 2.50706 -1.63878 2.47098 0.37443 2.52819 0.35476 -1.74179 1.10222 -3.10233 -1.01327 -3.12968 -1.05104 1.03802 -1.01194 1.06670 -3.12743 -2.53494 0.53582 -0.34185 2.72890 1.79165 -1.42078 -1.05331 1.06670 3.13621 -3.10908 -0.98907 1.08045 1.10421 -3.05896 -0.98945 1.38119 -1.73500 -3.01369 0.15331 -0.85888 2.30811 2.92656 -0.16108 -1.18569 2.00985 0.84218 -2.24546 -3.01524 0.11213 1.17264 -1.98318 -0.85755 2.26982 -0.25992 2.82929 2.95034 -0.24363 -3.13734 -1.05214 1.05840 1.07595 -3.12204 -1.01150 -1.09086 0.99435 3.10488 -3.12860 -1.03923 1.06333 1.08933 -3.10449 -1.00193 -1.06709 1.02227 3.12483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.002864 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.246129e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 14 16 10 11 15 17 14 15 8 9 12 20 10 13 14 11 15 21 11 22 23 24 25 26 27 18 28 29 19 30 31 32 33 34 35 36 37 1.3775 1.5027 1.2456 1.2434 1.38 1.5016 1.2582 1.2545 1.5893 1.5621 1.5435 1.104 1.5444 1.5381 1.5391 1.5542 1.5333 1.1064 1.5558 1.1029 1.1054 1.1071 1.1023 1.1025 1.1035 1.5237 1.1044 1.1039 1.5239 1.1051 1.1045 1.1053 1.1032 1.1035 1.1053 1.1028 1.1032 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 15 8 8 8 9 9 12 7 7 7 10 10 13 7 7 7 11 11 15 2 2 8 3 3 9 7 7 7 22 22 23 8 8 8 25 25 26 1 1 5 4 4 6 1 1 1 18 18 28 4 4 4 19 19 30 16 16 16 32 32 33 17 17 17 35 35 36 1 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 9 12 20 12 20 20 10 13 14 13 14 14 11 15 21 15 21 21 8 11 11 9 10 10 22 23 24 23 24 24 25 26 27 26 27 27 5 8 8 6 9 9 18 28 29 28 29 29 19 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.9846 116.5579 105.0328 112.8246 108.5898 110.9217 109.7473 109.6016 102.0516 116.0722 107.4997 113.492 105.1529 111.5964 105.4096 113.1981 112.3293 113.426 106.3095 106.0851 127.3925 124.9727 107.5017 127.6004 125.3136 107.0082 111.4324 109.7877 112.2952 107.5925 107.9171 107.6276 110.5574 110.8891 110.1375 109.3547 108.5465 107.2678 124.114 112.2004 123.6686 124.2893 110.3933 125.3121 106.7104 108.11 106.9367 112.8358 113.0133 108.9344 106.4876 107.9873 107.853 112.9089 112.7964 108.5691 109.5498 110.9444 111.1449 108.2637 108.2651 108.5865 109.6856 110.6788 111.0796 108.5182 108.4068 108.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 14 14 14 17 17 15 15 15 9 9 9 12 12 12 20 20 20 8 8 8 12 12 12 20 20 20 8 8 8 9 9 9 20 20 20 7 7 13 13 14 14 7 7 7 10 10 10 14 14 14 7 7 10 10 13 13 7 7 15 15 21 21 7 7 11 11 21 21 2 2 8 8 1 1 1 28 28 28 29 29 29 4 4 4 30 30 30 31 31 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 16 16 16 15 15 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 8 18 28 29 6 9 19 30 31 10 13 14 10 13 14 10 13 14 11 15 21 11 15 21 11 15 21 22 23 24 22 23 24 22 23 24 2 11 2 11 2 11 25 26 27 25 26 27 25 26 27 1 5 1 5 1 5 3 10 3 10 3 10 4 6 4 6 4 6 3 9 3 9 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 6.64 -171.9045 179.9993 -58.3657 58.7937 5.3433 -175.4543 173.792 -64.6799 52.4701 -36.2551 -160.1895 74.0838 84.688 -39.2464 -164.9731 -153.6055 82.4601 -43.2665 28.3128 -96.2137 143.6609 -93.8738 141.5997 21.4743 144.8719 20.3454 -99.7799 63.1464 -177.7556 -58.0622 -179.3267 -60.2286 59.4647 -57.9867 61.1113 -179.1954 -145.2504 30.6909 -19.6014 156.34 102.6405 -81.4182 -60.3244 61.141 179.7189 -178.1073 -56.6419 61.9361 63.2989 -175.2357 -56.6577 79.1515 -99.4006 -172.6569 8.791 -49.1964 132.2515 167.6483 -9.2519 -67.9683 115.1315 48.2243 -128.6759 -172.8021 6.3904 67.1484 -113.659 -49.1763 130.0162 -14.864 162.1264 169.071 -13.9387 -179.7699 -60.2974 60.6304 61.6382 -178.8893 -57.9615 -62.5134 56.959 177.8869 -179.2162 -59.5077 60.9612 62.4437 -177.8479 -57.379 -61.1033 58.6051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 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3.708518 7.227033 1.523886 8.413852 0.000000 2.710658 4.529195 4.551922 3.930738 3.537940 2.460427 1.104024 2.205354 2.196439 3.366297 3.374130 2.178185 3.078058 2.606223 2.601323 3.823202 4.954324 4.498323 6.282782 0.000000 4.979100 4.327127 2.754490 2.528116 4.402060 3.187009 2.231058 3.415985 1.106442 3.270764 2.146042 2.607483 4.669948 4.130968 2.124964 5.956291 3.990400 6.994718 4.772254 2.834920 0.000000 4.367476 4.504958 5.339898 5.798032 5.248572 4.910370 2.200636 2.900031 3.528481 3.772843 4.225147 1.102920 2.746341 4.177705 4.676724 5.782555 7.084479 6.246852 8.209108 2.524173 3.688386 0.000000 5.074998 5.014141 4.782482 4.749244 5.520416 4.376333 2.181614 3.563009 2.798532 4.086385 3.847583 1.105413 4.081912 4.691464 3.885607 6.319963 6.063225 6.932724 7.046436 2.520632 2.469713 1.781953 0.000000 5.023275 3.564125 4.000820 5.129562 5.085876 4.968623 2.214637 2.874727 2.831335 2.943423 3.109785 1.107129 3.214064 4.328487 4.303615 6.425998 6.578552 7.233027 7.453027 3.115845 2.747419 1.787029 1.785749 0.000000 2.595014 4.052930 5.840187 6.439259 4.037581 4.932120 2.920265 2.184367 4.362671 3.528304 4.643136 3.253617 1.102312 2.827397 5.127738 4.016289 7.483906 4.384345 8.775326 2.956515 5.117827 2.719446 4.194184 3.742285 0.000000 3.914135 3.010550 5.116351 6.478153 4.494767 5.571767 2.931707 2.188719 4.155806 2.819371 4.056100 2.726611 1.102515 3.505052 5.349657 5.401057 7.749830 6.042818 8.839261 3.542730 4.708525 2.352440 3.806814 2.657282 1.798939 0.000000 3.113946 2.870023 5.333573 6.670606 3.620144 5.527699 3.593789 2.179887 4.655445 2.849171 4.321861 4.064794 1.103460 2.768405 5.519776 4.418658 7.745088 5.139912 8.884509 4.020423 5.498174 3.822567 5.147692 4.122173 1.790670 1.776350 0.000000 2.123567 5.647016 6.420807 6.018967 2.663348 4.211259 5.009070 4.162851 5.451498 5.012587 5.575687 6.393920 4.628205 2.696611 5.006239 1.104438 6.220409 2.201737 7.531910 4.650214 6.534104 6.473831 7.082319 6.959160 4.478368 5.725312 4.461026 0.000000 2.107894 5.948182 5.988324 4.784908 2.734340 2.729682 4.316261 4.056750 4.572177 5.001234 5.120429 5.768697 4.890964 2.680973 3.775921 1.103950 4.848584 2.203540 6.278173 3.719230 5.552767 5.993191 6.214811 6.491610 4.667708 5.907404 5.116633 1.797148 0.000000 5.985048 7.370963 5.248179 2.121549 5.264371 2.773046 5.224351 6.081842 4.166777 6.244052 5.064090 6.308946 7.523144 5.583692 2.751293 5.906674 1.105113 6.842188 2.203317 4.940516 4.278764 7.139362 6.047070 6.844276 7.652544 8.070335 8.151489 6.466885 4.894208 0.000000 5.352158 6.524995 4.567325 2.119377 4.108078 2.671321 5.153399 5.547500 4.065205 5.527603 4.486835 6.480079 7.028165 4.776187 2.661916 5.133371 1.104535 6.318934 2.201489 5.025799 4.524233 7.299674 6.518441 6.895284 7.288171 7.695299 7.439726 5.418615 4.150301 1.794070 0.000000 3.400450 7.812282 8.411928 7.275596 4.891435 5.070450 6.207555 5.817245 6.859076 7.015261 7.449588 7.433662 6.073339 4.570055 6.203825 2.161152 7.243367 1.105330 8.683991 5.439192 7.812376 7.315077 7.905955 8.260475 5.480825 7.121590 6.140123 2.550751 2.558671 7.102317 6.530369 0.000000 2.680766 7.196056 7.780409 6.610316 4.690513 4.288410 4.982507 4.887477 5.855054 6.279772 6.688319 6.026316 5.077426 3.985758 5.386739 2.177275 6.828216 1.103215 8.342165 4.080067 6.703012 5.818660 6.411345 6.954236 4.328270 6.016341 5.422838 3.114745 2.544251 6.581574 6.352077 1.789733 0.000000 2.686675 6.942747 8.113162 7.548355 4.648617 5.351037 5.583091 4.966960 6.557200 6.281874 7.036840 6.614683 4.813498 3.991326 6.305662 2.180017 7.861127 1.103508 9.322038 4.932922 7.527657 6.298433 7.242747 7.380498 4.109938 5.825351 4.799942 2.551117 3.117708 7.820776 7.245884 1.789986 1.791891 0.000000 7.857078 8.365548 5.783467 3.397982 6.496144 4.910328 7.135518 7.741366 5.784697 7.459079 6.124837 8.215514 9.268708 7.195184 4.575232 7.671599 2.163020 8.797959 1.105289 7.111328 5.818734 9.165105 8.024915 8.498235 9.604642 9.788403 9.732864 7.941149 6.660683 2.559531 2.549021 8.936887 8.748813 9.760241 0.000000 7.302528 6.943574 4.218554 2.665174 5.613591 4.637463 6.294460 6.745694 4.816382 6.172084 4.789552 7.322253 8.279659 6.381212 3.942211 7.370169 2.173739 8.676535 1.102754 6.532587 4.856967 8.331602 7.265571 7.407843 8.790642 8.708704 8.679278 7.539585 6.502598 3.113121 2.547203 8.980489 8.717745 9.516392 1.792196 0.000000 7.789151 7.760167 4.964976 2.683563 6.517179 4.707828 6.371036 7.207674 4.921694 6.837848 5.352099 7.192075 8.720203 7.018191 4.018519 7.934969 2.179108 9.071176 1.103179 6.483798 4.651390 8.211663 6.867512 7.382105 9.110867 9.060080 9.311728 8.330349 7.006228 2.548045 3.115842 9.408476 8.893950 9.968657 1.791285 1.789152 0.000000 0.4395292 0.3142575 0.2303138 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= 221 221 221 222 222 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10248 LenP2D= 32868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.63D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -955.799055188920 -955.940001187016 -0.140945998096 -956.070748413096 -0.130747226080 -955.241750334932 0.828998078164 -956.249155400880 -1.007405065948 -956.304378714207 -0.055223313327 -956.307632973742 -0.003254259535 -956.307759660666 -0.000126686924 -956.307768378531 -0.000008717865 -956.307771142888 -0.000002764357 -956.308197210350 -0.000426067463 -956.308197699880 -0.000000489530 -956.308197508895 0.000000190986 -956.308197840680 -0.000000331785 -956.308197857801 -0.000000017121 -956.308197858108 -0.000000000307 -956.308197858370 -0.000000000262 -956.308197858403 -0.000000000033 -956.308197858 18 9.534311731100e+02 -5.411597223124e+03 1.914784573148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80599323e+00 2.05711333e+00 -2.19330560e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000444948 -0.000678292 -0.018763437 -0.052917102 -0.001054604 0.018935183 -0.001827519 -0.052592457 0.022094912 -0.003685679 0.000194672 -0.021044214 0.002927901 0.004153905 0.040997016 0.009973072 -0.000764226 0.038411907 0.010518776 0.004655326 -0.020445501 -0.001537330 -0.001229584 -0.017738903 -0.008163847 0.002822972 -0.012188070 0.021318085 0.013368725 -0.004141966 0.012440406 0.016426290 -0.007862474 -0.002398188 0.002123221 -0.000347457 -0.010348297 0.004880722 -0.010141065 -0.005614284 -0.017426119 -0.018447684 -0.015722183 -0.007946483 -0.013881113 0.012353022 0.026510099 0.014784672 0.029455980 0.009242668 0.012079695 -0.001313934 -0.001787240 -0.009159245 -0.003150992 -0.000216380 -0.008841793 0.002323299 0.002937236 0.002067305 0.004185343 -0.001323591 -0.005913454 -0.003292303 0.003974211 -0.003201039 0.005306011 -0.002535932 -0.001320861 -0.005731864 -0.005326860 -0.001728391 0.003648799 0.002906333 -0.001362927 -0.001649306 -0.004130831 -0.002725260 -0.002701154 0.000298173 0.004389236 -0.003548848 -0.001166812 0.007019032 0.002251772 -0.003740113 0.007032410 -0.002517779 0.001648057 0.007643822 -0.000571480 -0.004216861 0.006687702 0.001998632 0.004091762 0.004235864 0.006010739 -0.000846875 -0.003055218 -0.004786565 0.003897097 -0.002289432 0.004870606 0.001285288 0.003858215 0.003123071 -0.004758275 -0.003286059 -0.000781912 0.006324777 -0.002351409 0.052917102 0.012490482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.341712801521 -956.341736086256 -0.000023284735 -956.341735896151 0.000000190105 -956.341736137335 -0.000000241184 -956.341736151167 -0.000000013833 -956.341736153627 -0.000000002460 -956.341736153856 -0.000000000230 -956.341736153857 -0.000000000001 -956.341736153855 0.000000000002 -956.341736154 9 9.519483432487e+02 -5.372088337359e+03 1.896394771129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817854 -18.814925 -18.790147 -18.789070 -18.776754 -18.769894 -10.046050 -10.039222 -10.013440 -10.009692 -9.965092 -9.959713 -9.950441 -9.946101 -9.939376 -9.907554 -9.901124 -9.899747 -9.898960 -1.023493 -1.018288 -0.992787 -0.973995 -0.945180 -0.939698 -0.803563 -0.732515 -0.712482 -0.698233 -0.678394 -0.639131 -0.609793 -0.586447 -0.579556 -0.542037 -0.520544 -0.507853 -0.482723 -0.476541 -0.462645 -0.443357 -0.439518 -0.431326 -0.420069 -0.413731 -0.411053 -0.393880 -0.385401 -0.384322 -0.380232 -0.376122 -0.368834 -0.365377 -0.356325 -0.355737 -0.355624 -0.349241 -0.343404 -0.333278 -0.331771 -0.326971 -0.326234 -0.319653 -0.312216 -0.306490 -0.301763 -0.270704 -0.263539 -0.257327 -0.245529 -0.235098 -0.203244 -0.138962 -0.061806 -0.057980 -0.028449 0.041515 0.045238 0.070237 0.075154 0.084770 0.089463 0.101408 0.102985 0.107408 0.116396 0.120110 0.121900 0.128997 0.137554 0.137772 0.146290 0.150863 0.155714 0.158559 0.160130 0.161904 0.169969 0.176074 0.180477 0.182230 0.185003 0.188210 0.192387 0.205133 0.208224 0.227077 0.230497 0.234016 0.241245 0.244701 0.257976 0.262766 0.267959 0.270965 0.273017 0.276601 0.283339 0.286955 0.295319 0.298595 0.307980 0.313022 0.319071 0.335054 0.343344 0.355701 0.361614 0.370495 0.386351 0.390875 0.399660 0.412492 0.419180 0.434632 0.438609 0.448530 0.456424 0.459601 0.466874 0.475953 0.488287 0.494909 0.505858 0.515107 0.525112 0.547924 0.561614 0.565554 0.592077 0.596160 0.638824 0.651531 0.672708 0.694805 0.716127 0.740631 0.750900 0.771097 0.782494 0.797429 0.807645 0.818884 0.839436 0.856868 0.864352 0.877244 0.882681 0.900534 0.915718 0.932059 0.951865 0.956632 0.966119 0.980373 0.989903 0.993839 1.024118 1.043880 1.046241 1.055610 1.066893 1.068403 1.071521 1.083987 1.087311 1.089476 1.101609 1.116970 1.126546 1.138465 1.157491 1.165992 1.209965 1.257827 1.266438 1.271328 1.301814 1.321512 1.400191 1.433060 1.658868 1.669746 1.683567 1.742527 1.781026 1.822899 22.340905 22.441567 22.483523 22.486511 22.506033 22.561873 22.569214 22.609144 22.614428 22.617262 22.645837 22.661900 22.693453 41.498086 41.505948 41.520756 41.531254 41.556387 41.586706 29.115163 29.115043 29.116393 29.116195 29.116675 29.116388 15.956318 15.955526 15.954626 15.953754 15.959636 15.959361 15.955716 15.954327 15.958338 15.956321 15.955954 15.956514 15.956475 2.475361 2.488154 2.618030 2.785730 2.811799 2.811535 1.452778 1.555110 1.531899 1.526947 1.478119 1.517829 1.587768 1.602841 1.594846 1.520081 1.756383 1.608431 1.383216 1.671673 1.345423 1.228863 1.295707 1.671937 1.622034 1.817889 2.192162 2.002195 1.455397 1.684725 1.500910 1.539313 1.487807 1.544245 1.201751 1.357790 1.266067 1.372335 1.353009 1.854900 1.527733 1.324411 1.318885 1.398115 1.764234 1.912222 1.961951 2.198285 2.284137 2.408542 2.438844 2.400582 2.334519 2.192590 2.306282 2.327176 2.231794 2.228363 2.143056 1.431588 1.188806 1.245984 1.221498 1.314402 1.168912 1.149381 1.280593 1.424925 1.391809 1.648909 1.473120 1.381980 1.395167 1.519999 1.044716 1.327800 1.145319 1.233627 1.605169 1.417628 1.398925 1.163721 1.212139 1.320561 1.512824 1.821844 1.890362 1.751837 1.515010 1.524404 1.718332 1.389858 1.605275 1.624341 1.636054 1.939390 1.455665 1.629514 1.613296 1.525507 1.458737 1.546666 1.684057 2.381999 1.794085 2.080792 1.747779 1.914239 2.063727 2.452890 2.182063 2.158682 2.051531 1.982463 2.468651 2.219334 2.136317 2.281512 2.371551 2.471166 2.527220 2.597546 2.619261 2.120883 2.179894 1.972182 2.465698 3.041722 2.064170 2.102952 2.185304 2.207504 2.157360 2.102165 2.455784 2.526938 2.600900 2.402291 2.511536 2.459201 2.538810 2.573913 2.691453 2.702097 2.713522 2.875091 2.845736 2.960339 2.917693 2.825846 2.847821 2.875084 2.949315 2.887275 2.949786 2.906805 2.803079 2.760494 2.832766 2.826892 2.744925 2.821384 2.578165 2.616700 2.662568 2.655790 2.620494 2.698950 2.759513 2.703493 2.812033 2.807599 2.872893 2.750508 3.114242 2.655864 2.730720 2.920353 3.023440 3.119134 3.232334 3.083676 5.114662 5.183172 5.079476 5.306769 5.328160 5.470577 57.413308 57.398817 57.404500 57.408598 57.406876 57.407481 57.385026 57.394698 57.385192 57.386216 57.400584 57.377191 57.402302 105.849438 105.845127 105.842764 105.845296 105.839103 105.837034 9.519483432487D+02 PT20993.700S 2017-09-15T19:49:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.237735 -0.082843 -0.081829 -0.229280 -0.173095 -0.176919 -0.188114 0.142497 -0.329701 -0.008505 0.025865 -0.752633 -0.767888 0.190372 0.205977 -0.225644 -0.226672 -0.682376 -0.681987 0.291150 0.297166 0.239326 0.237318 0.218782 0.243520 0.235676 0.249615 0.232423 0.224550 0.223556 0.232876 0.221450 0.225126 0.230741 0.220964 0.231704 0.224567 0.00000 -18.76989 -10.04605 -10.03922 -10.01344 -10.00969 -9.96509 -9.95971 -9.95044 -9.94610 -9.93938 -9.90755 -9.90112 -9.89975 -9.89896 -1.02349 -1.01829 -0.99279 -0.97399 -0.94518 -0.93970 -0.80356 -0.73251 -0.71248 -0.69823 -0.67839 -0.63913 -0.60979 -0.58645 -0.57956 -0.54204 -0.52054 -0.50785 -0.48272 -0.47654 -0.46264 -0.44336 -0.43952 -0.43133 -0.42007 -0.41373 -0.41105 -0.39388 -0.38540 -0.38432 -0.38023 -0.37612 -0.36883 -0.36538 -0.35633 -0.35574 -0.35562 -0.34924 -0.34340 -0.33328 -0.33177 -0.32697 -0.32623 -0.31965 -0.31222 -0.30649 -0.30176 -0.27070 -0.26354 -0.25733 -0.24553 -0.23510 -0.20324 -0.13896 -0.06181 -0.05798 -0.02845 0.04152 0.04524 0.07024 0.07515 0.08477 0.08946 0.10141 0.10299 0.10741 0.11640 0.12011 0.12190 0.12900 0.13755 0.13777 0.14629 0.15086 0.15571 0.15856 0.16013 0.16190 0.16997 0.17607 0.18048 0.18223 0.18500 0.18821 0.19239 0.20513 0.20822 0.22708 0.23050 0.23402 0.24124 0.24470 0.25798 0.26277 0.26796 0.27097 0.27302 0.27660 0.28334 0.28696 0.29532 0.29860 0.30798 0.31302 0.31907 0.33505 0.34334 0.35570 0.36161 0.37050 0.38635 0.39087 0.39966 0.41249 0.41918 0.43463 0.43861 0.44853 0.45642 0.45960 0.46687 0.47595 0.48829 0.49491 0.50586 0.51511 0.52511 0.54792 0.56161 0.56555 0.59208 0.59616 0.63882 0.65153 0.67271 0.69480 0.71613 0.74063 0.75090 0.77110 0.78249 0.79743 0.80765 0.81888 0.83944 0.85687 0.86435 0.87724 0.88268 0.90053 0.91572 0.93206 0.95186 0.95663 0.96612 0.98037 0.98990 0.99384 1.02412 1.04388 1.04624 1.05561 1.06689 1.06840 1.07152 1.08399 1.08731 1.08948 1.10161 1.11697 1.12655 1.13846 1.15749 1.16599 1.20997 1.25783 1.26644 1.27133 1.30181 1.32151 1.40019 1.43306 1.65887 1.66975 1.68357 1.74253 1.78103 1.82290 22.34090 22.44157 22.48352 22.48651 22.50603 22.56187 22.56921 22.60914 22.61443 22.61726 22.64584 22.66190 22.69345 41.49809 41.50595 41.52076 41.53125 41.55639 41.58671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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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 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|37 H 1S|2S 1.13240 0.85924 0.95047 0.90411 1.20662 1.00439 1.20639 0.41665 0.16648 0.41063 1.13259 0.85905 0.98759 0.85189 1.16340 1.23428 0.95430 0.29107 0.34615 0.29441 1.13259 0.85904 0.98839 0.85178 1.26045 1.03353 1.05710 0.37550 0.23498 0.31791 1.13242 0.85922 0.95450 0.89842 1.02012 1.18740 1.20486 0.19497 0.37708 0.41082 1.13253 0.85911 0.97415 0.87375 1.04538 1.26917 1.05926 0.34160 0.42280 0.26195 1.13252 0.85915 0.97360 0.86655 1.26935 1.05070 1.05834 0.43780 0.21159 0.38696 1.17435 0.81406 0.71788 0.62890 0.84405 0.91736 0.84338 0.05271 0.16423 0.01384 1.17431 0.81381 0.72122 0.57496 0.88705 0.85717 0.85995 -0.02511 -0.00614 0.01373 1.17425 0.81393 0.72006 0.66851 0.86877 0.89426 0.89574 0.06300 0.08489 0.15875 1.17468 0.81364 0.79243 0.39611 0.86600 0.87908 0.69462 0.09272 0.11076 0.15785 1.17469 0.81370 0.79620 0.38057 0.87709 0.80523 0.75645 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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 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.257394 -0.114724 -0.111275 -0.239809 -0.239706 -0.246575 -0.170749 0.129062 -0.342177 0.022102 0.080655 -0.758943 -0.767690 0.247311 0.260095 -0.227497 -0.226832 -0.676740 -0.668817 0.295528 0.291451 0.245383 0.228145 0.224069 0.241584 0.233846 0.243280 0.230699 0.252203 0.226300 0.236410 0.214745 0.232880 0.228054 0.211029 0.244495 0.229602 0.00000 8.92130552e-01 1.63368277e+00 -1.31721194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2676 4.1524 -3.3480 5.7960 -100.3573 -114.6652 -107.9240 -5.9933 6.1959 9.1483 7.2915 -7.0164 -0.2752 -5.9933 6.1959 9.1483 1.1831 8.9581 67.8719 -26.7391 -21.1173 32.4101 -26.6809 -24.0662 35.5204 -5.8473 -2869.7270 -2530.3980 -975.4052 200.0137 -62.9210 295.6559 -30.7715 -135.3183 -119.1521 -1018.4356 -684.3875 -580.4896 -32.6737 -32.1499 87.9724 0 -956.3417362 3.844E-9 1.634E-5 5.4210812,-5.2164974,-0.2045838,-4.4558461,4.6065271,6.8015155 C01 [X(C13H18O6)] 0.8921306 1.6336828 -1.3172119 @ 0.000015119 0.000046580 0.000000699 0.000010255 -0.000014518 0.000003176 -0.000001357 0.000000220 0.000008017 -0.000035592 -0.000016551 -0.000025754 -0.000009636 0.000027384 -0.000028955 0.000001776 0.000002576 -0.000005079 0.000011638 -0.000003463 0.000018523 -0.000018800 -0.000021515 -0.000009475 0.000007831 0.000018561 -0.000022993 -0.000016521 0.000042866 -0.000006582 0.000001473 -0.000019581 -0.000000669 -0.000004922 -0.000004861 -0.000008310 0.000021195 0.000002836 0.000003955 0.000036508 -0.000030533 0.000075206 -0.000005376 0.000007134 0.000011423 -0.000027781 -0.000068384 -0.000005052 0.000039933 0.000018447 0.000014352 -0.000000257 0.000015588 0.000005158 -0.000008538 0.000007426 -0.000004576 -0.000003269 0.000003757 -0.000000877 -0.000001385 -0.000002324 0.000003048 -0.000002812 0.000002374 0.000003772 -0.000005826 0.000000036 -0.000001890 -0.000003907 -0.000000004 0.000000913 -0.000004894 -0.000000382 0.000007541 -0.000004612 0.000001989 0.000007107 -0.000004212 -0.000005654 0.000011098 0.000005816 0.000001607 0.000002884 0.000006246 0.000000333 -0.000001214 0.000000125 0.000001382 -0.000010430 -0.000002485 -0.000002629 -0.000008417 0.000000376 -0.000005648 -0.000001223 -0.000003055 -0.000000993 -0.000005733 -0.000001628 -0.000000549 0.000003704 0.000003681 0.000001645 -0.000014579 0.000005711 -0.000001186 -0.000007029 -0.000000816 -0.000003967 -0.000011738 252.13549999999987 AuxInfo=1/0/N:19,18,12,13,17,16,7,9,11,10,15,14,8,3,2,6,5,4,1/CRV:9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:37OO1O1OO1O1CCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s8;s3s9s10;s7;s8;s1s5s8;s4s6s9;s1;s4;s16;s17;s7;s9;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000175232 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:19,18,12,13,17,16,7,9,11,10,15,14,8,3,2,6,5,4,1/CRV:9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:37OO1O1OO1O1CCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s8;s3s9s10;s7;s8;s1s5s8;s4s6s9;s1;s4;s16;s17;s7;s9;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24397.inp" -scrdir="/scratch/" chk=000175232-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 000175232 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000362 0.000079 0.090243 0.028132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.961570e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.4035391823 226 528 226 72 72 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,12,13,17,16,7,9,11,10,15,14,8,3,2,6,5,4,1/CRV:9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:37OO1O1OO1O1CCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s8;s3s9s10;s7;s8;s1s5s8;s4s6s9;s1;s4;s16;s17;s7;s9;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.543128 0.000000 5.452137 3.000056 0.000000 5.196451 5.442987 3.151409 0.000000 2.329120 3.439088 3.773454 4.065512 0.000000 3.268200 5.377802 4.320484 2.329935 3.065809 0.000000 3.104105 3.585172 3.684836 3.786042 3.358821 2.906334 0.000000 2.422512 2.504569 3.692596 4.551524 2.469677 3.563477 1.589332 0.000000 3.953383 3.682391 2.513882 2.393777 3.311598 2.479631 1.562082 2.500787 0.000000 3.699686 1.245580 2.490559 4.375528 2.684193 4.172351 2.436391 1.544364 2.500100 0.000000 4.352472 2.488668 1.243379 3.033488 3.022829 3.539296 2.479064 2.500140 1.554176 1.555790 0.000000 4.365826 4.064530 4.377286 4.833646 4.801083 4.278009 1.543470 2.609873 2.558186 3.195270 3.316184 0.000000 2.860495 2.971483 4.994744 6.064308 3.607119 4.895641 2.653374 1.538076 3.903580 2.577685 3.862376 3.015152 0.000000 1.377497 3.337140 4.143381 4.389420 1.258241 2.984666 2.523094 1.539121 3.042110 2.448799 3.095299 3.903756 2.545036 0.000000 3.914506 4.774968 3.232757 1.379978 3.187793 1.254472 2.584232 3.385021 1.533345 3.581800 2.580983 3.825315 4.855820 3.216654 0.000000 1.502667 5.708807 6.298848 5.564833 2.762316 3.505486 4.368042 3.810182 4.923903 4.890591 5.340229 5.729112 4.328032 2.443213 4.436143 0.000000 5.823688 6.673791 4.404932 1.501602 4.696106 2.777264 5.034116 5.701962 3.795274 5.630572 4.388163 6.187536 7.208581 5.200888 2.451959 5.811020 0.000000 2.428245 6.921252 7.678054 6.756423 4.247615 4.513402 5.244167 4.832696 6.039603 6.116185 6.640616 6.411662 5.010887 3.708178 5.571148 1.523704 6.940601 0.000000 7.220662 7.414125 4.757265 2.424025 5.822772 4.258718 6.206559 6.852392 4.790797 6.503368 5.110159 7.226151 8.386093 6.458027 3.708517 7.227033 1.523885 8.413852 0.000000 2.710657 4.529195 4.551922 3.930737 3.537940 2.460427 1.104024 2.205353 2.196438 3.366297 3.374129 2.178186 3.078057 2.606223 2.601323 3.823201 4.954324 4.498323 6.282781 0.000000 4.979100 4.327128 2.754490 2.528115 4.402059 3.187009 2.231058 3.415985 1.106443 3.270764 2.146042 2.607484 4.669948 4.130968 2.124964 5.956291 3.990400 6.994718 4.772253 2.834920 0.000000 4.367475 4.504958 5.339898 5.798032 5.248572 4.910371 2.200637 2.900032 3.528481 3.772843 4.225147 1.102920 2.746341 4.177705 4.676725 5.782555 7.084480 6.246852 8.209109 2.524173 3.688387 0.000000 5.074998 5.014141 4.782482 4.749244 5.520416 4.376333 2.181614 3.563010 2.798532 4.086384 3.847583 1.105413 4.081912 4.691464 3.885608 6.319963 6.063226 6.932725 7.046436 2.520633 2.469713 1.781953 0.000000 5.023274 3.564124 4.000819 5.129561 5.085875 4.968623 2.214636 2.874727 2.831334 2.943423 3.109784 1.107129 3.214064 4.328487 4.303615 6.425997 6.578552 7.233027 7.453026 3.115845 2.747419 1.787029 1.785749 0.000000 2.595013 4.052929 5.840186 6.439258 4.037580 4.932119 2.920265 2.184367 4.362670 3.528304 4.643135 3.253617 1.102312 2.827397 5.127738 4.016288 7.483905 4.384345 8.775326 2.956514 5.117827 2.719446 4.194184 3.742284 0.000000 3.914134 3.010550 5.116351 6.478153 4.494766 5.571766 2.931706 2.188719 4.155806 2.819371 4.056100 2.726611 1.102515 3.505051 5.349657 5.401056 7.749830 6.042818 8.839260 3.542730 4.708525 2.352440 3.806814 2.657282 1.798938 0.000000 3.113946 2.870023 5.333573 6.670606 3.620144 5.527700 3.593789 2.179887 4.655445 2.849171 4.321862 4.064795 1.103460 2.768405 5.519776 4.418658 7.745088 5.139912 8.884508 4.020423 5.498175 3.822567 5.147693 4.122173 1.790670 1.776351 0.000000 2.123568 5.647016 6.420806 6.018966 2.663348 4.211259 5.009070 4.162850 5.451497 5.012586 5.575687 6.393919 4.628204 2.696610 5.006239 1.104437 6.220409 2.201737 7.531909 4.650213 6.534104 6.473831 7.082319 6.959159 4.478368 5.725311 4.461026 0.000000 2.107895 5.948182 5.988324 4.784908 2.734341 2.729682 4.316261 4.056750 4.572176 5.001233 5.120429 5.768697 4.890964 2.680973 3.775921 1.103950 4.848585 2.203540 6.278173 3.719230 5.552767 5.993192 6.214811 6.491610 4.667708 5.907403 5.116633 1.797147 0.000000 5.985048 7.370964 5.248180 2.121550 5.264372 2.773047 5.224351 6.081842 4.166777 6.244051 5.064090 6.308946 7.523144 5.583692 2.751293 5.906674 1.105114 6.842188 2.203316 4.940517 4.278764 7.139363 6.047071 6.844276 7.652543 8.070335 8.151489 6.466885 4.894208 0.000000 5.352158 6.524996 4.567325 2.119378 4.108078 2.671321 5.153399 5.547500 4.065205 5.527603 4.486835 6.480079 7.028164 4.776187 2.661916 5.133370 1.104535 6.318934 2.201489 5.025799 4.524233 7.299675 6.518442 6.895284 7.288171 7.695299 7.439726 5.418614 4.150301 1.794071 0.000000 3.400450 7.812282 8.411927 7.275596 4.891435 5.070449 6.207555 5.817244 6.859076 7.015260 7.449588 7.433662 6.073338 4.570055 6.203825 2.161152 7.243367 1.105329 8.683990 5.439192 7.812376 7.315076 7.905955 8.260475 5.480824 7.121588 6.140123 2.550751 2.558671 7.102318 6.530369 0.000000 2.680766 7.196057 7.780409 6.610316 4.690513 4.288410 4.982507 4.887477 5.855054 6.279772 6.688319 6.026316 5.077426 3.985759 5.386740 2.177275 6.828217 1.103215 8.342165 4.080068 6.703013 5.818660 6.411346 6.954236 4.328270 6.016341 5.422839 3.114746 2.544252 6.581574 6.352077 1.789733 0.000000 2.686675 6.942747 8.113161 7.548355 4.648617 5.351037 5.583090 4.966959 6.557199 6.281874 7.036840 6.614683 4.813498 3.991326 6.305662 2.180017 7.861127 1.103508 9.322037 4.932922 7.527657 6.298433 7.242748 7.380497 4.109938 5.825350 4.799941 2.551117 3.117708 7.820776 7.245884 1.789986 1.791891 0.000000 7.857078 8.365548 5.783467 3.397982 6.496144 4.910328 7.135518 7.741365 5.784697 7.459079 6.124837 8.215515 9.268708 7.195184 4.575232 7.671598 2.163019 8.797959 1.105289 7.111328 5.818734 9.165106 8.024915 8.498234 9.604641 9.788403 9.732864 7.941148 6.660683 2.559531 2.549022 8.936887 8.748813 9.760240 0.000000 7.302528 6.943574 4.218554 2.665174 5.613591 4.637463 6.294459 6.745693 4.816382 6.172083 4.789552 7.322252 8.279659 6.381211 3.942210 7.370168 2.173738 8.676535 1.102755 6.532586 4.856966 8.331602 7.265570 7.407843 8.790641 8.708703 8.679278 7.539584 6.502598 3.113121 2.547203 8.980489 8.717745 9.516391 1.792196 0.000000 7.789151 7.760167 4.964976 2.683563 6.517179 4.707828 6.371036 7.207673 4.921694 6.837847 5.352099 7.192075 8.720203 7.018191 4.018518 7.934968 2.179108 9.071176 1.103179 6.483798 4.651390 8.211663 6.867512 7.382105 9.110866 9.060080 9.311729 8.330349 7.006228 2.548045 3.115842 9.408476 8.893951 9.968656 1.791285 1.789152 0.000000 C13H18O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:19,18,12,13,17,16,7,9,11,10,15,14,8,3,2,6,5,4,1/CRV:9.3,10.3,11.3,12.3,14.1,15.1,16.1,17.1/rA:37OO1O1OO1O1CCCC3C3CCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s2s8;s3s9s10;s7;s8;s1s5s8;s4s6s9;s1;s4;s16;s17;s7;s9;s12;s12;s12;s13;s13;s13;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4395292 0.3142575 0.2303138 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= 11325 NPrTT= 57744 LenC2= 10248 LenP2D= 32868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.63D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -955.831898661543 -955.963396734431 -0.131498072888 -956.122218521321 -0.158821786889 -955.119670174437 1.002548346884 -956.264734836992 -1.145064662556 -956.324804603813 -0.060069766821 -956.340889960774 -0.016085356961 -956.341516065139 -0.000626104365 -956.341594927336 -0.000078862197 -956.341607782858 -0.000012855522 -956.341777821093 -0.000170038235 -956.341777394342 0.000000426750 -956.341778154096 -0.000000759754 -956.341778439472 -0.000000285376 -956.341778469760 -0.000000030288 -956.341778472144 -0.000000002384 -956.341778472434 -0.000000000290 -956.341778472495 -0.000000000061 -956.341778472494 0.000000000001 -956.341778472 19 9.519480638483e+02 -5.372087842016e+03 1.896394460512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859067. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.40D+02 6.39D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.42D+02 2.43D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.84D-01 3.99D-02. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.37D-04 1.12D-03. 74 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.36D-08 7.38D-06. 6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.22D-12 1.00D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.48D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.67D-15 Solved reduced A of dimension 527 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.124 -0.994 167.107 6.469 6.449 130.858 278.531 15.025 292.206 25.173 38.535 244.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3270.100S 2017-09-15T20:04:27.000+02:00 -18.81786 -18.81493 -18.79015 -18.78907 -18.77677 -18.76990 -10.04606 -10.03923 -10.01344 -10.00970 -9.96510 -9.95971 -9.95045 -9.94609 -9.93938 -9.90756 -9.90113 -9.89975 -9.89896 -1.02350 -1.01829 -0.99279 -0.97400 -0.94519 -0.93970 -0.80356 -0.73252 -0.71248 -0.69823 -0.67839 -0.63913 -0.60980 -0.58645 -0.57955 -0.54204 -0.52055 -0.50786 -0.48273 -0.47654 -0.46265 -0.44336 -0.43952 -0.43132 -0.42008 -0.41373 -0.41106 -0.39388 -0.38540 -0.38433 -0.38024 -0.37612 -0.36883 -0.36538 -0.35633 -0.35574 -0.35562 -0.34924 -0.34340 -0.33328 -0.33177 -0.32697 -0.32623 -0.31966 -0.31222 -0.30649 -0.30176 -0.27071 -0.26354 -0.25733 -0.24554 -0.23510 -0.20325 -0.13896 -0.06180 -0.05800 -0.02845 0.04151 0.04523 0.07023 0.07515 0.08476 0.08947 0.10139 0.10299 0.10741 0.11639 0.12010 0.12189 0.12898 0.13755 0.13777 0.14628 0.15087 0.15572 0.15855 0.16013 0.16191 0.16996 0.17607 0.18047 0.18223 0.18500 0.18821 0.19238 0.20513 0.20822 0.22706 0.23046 0.23400 0.24124 0.24470 0.25796 0.26276 0.26796 0.27097 0.27301 0.27659 0.28333 0.28695 0.29531 0.29859 0.30797 0.31302 0.31906 0.33506 0.34332 0.35571 0.36159 0.37049 0.38637 0.39087 0.39966 0.41247 0.41917 0.43462 0.43859 0.44853 0.45641 0.45957 0.46685 0.47594 0.48830 0.49488 0.50580 0.51506 0.52508 0.54791 0.56159 0.56550 0.59203 0.59617 0.63881 0.65152 0.67270 0.69480 0.71611 0.74063 0.75088 0.77110 0.78246 0.79743 0.80765 0.81888 0.83942 0.85686 0.86433 0.87724 0.88268 0.90051 0.91570 0.93205 0.95187 0.95663 0.96612 0.98037 0.98993 0.99383 1.02413 1.04389 1.04623 1.05563 1.06689 1.06840 1.07152 1.08399 1.08731 1.08948 1.10160 1.11697 1.12655 1.13847 1.15749 1.16599 1.20995 1.25782 1.26644 1.27134 1.30180 1.32153 1.40018 1.43304 1.65887 1.66973 1.68353 1.74254 1.78105 1.82289 22.34090 22.44156 22.48352 22.48651 22.50604 22.56187 22.56921 22.60914 22.61442 22.61726 22.64584 22.66189 22.69344 41.49808 41.50595 41.52075 41.53125 41.55638 41.58670 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.257308 -0.114739 -0.111246 -0.239799 -0.239633 -0.246550 -0.170736 0.128632 -0.342119 0.022262 0.080610 -0.758922 -0.767615 0.247053 0.260062 -0.227503 -0.226821 -0.676672 -0.668753 0.295556 0.291470 0.245406 0.228147 0.224099 0.241617 0.233884 0.243304 0.230689 0.252213 0.226310 0.236402 0.214722 0.232868 0.228029 0.211016 0.244473 0.229593 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 C C C C C C C C C C C C C -0.257308 -0.114739 -0.111246 -0.239799 -0.239633 -0.246550 0.124820 0.128632 -0.050649 0.022262 0.080610 -0.061270 -0.048811 0.247053 0.260062 0.255399 0.235890 -0.001053 0.016329 0.00000 1.62772968e-01 1.44535752e+00 1.75622736e+00 1.75123913e+02 -9.93643679e-01 1.67107449e+02 6.46922593e+00 6.44896079e+00 1.30857981e+02 -0.9585 -0.0004 -0.0004 0.0004 6.9975 11.3606 23.7935 30.7912 43.7191 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0802 30.7584 43.6543 46.1084 68.3639 76.1427 89.9807 109.2375 116.3533 120.5559 158.3969 170.1117 188.7784 200.3554 203.3272 238.1957 245.4319 251.0341 263.3914 273.9215 299.9367 314.5800 324.4486 343.4006 362.0728 383.9170 386.8328 432.9532 523.6366 545.0152 583.0546 615.3217 653.4979 693.3340 711.7476 719.1213 788.2772 799.9346 802.1759 805.2053 829.0231 849.7290 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2.2640 2.2710 1.4958 1.7753 2.1125 3.8488 1.6378 3.5801 4.5205 1.5025 1.1743 1.1334 1.5951 1.4013 1.3776 1.3707 1.1982 1.2036 1.2550 1.2586 1.0392 1.0409 1.0481 1.0524 1.0665 1.0629 1.0486 1.0706 1.0663 1.0492 10.9473 10.0076 12.7991 12.6907 1.0377 1.0359 1.0360 1.0353 1.0581 1.0583 1.0826 1.0869 1.0977 1.1070 1.1057 1.0987 1.0982 1.0985 1.0988 1.1040 1.1012 1.1027 0.0012 0.0019 0.0048 0.0047 0.0098 0.0113 0.0170 0.0253 0.0480 0.0294 0.0522 0.0611 0.0523 0.0296 0.0667 0.0450 0.0499 0.0694 0.1227 0.1307 0.2370 0.1264 0.3878 0.2991 0.4400 0.3537 0.3957 0.6105 1.0239 0.7558 1.3788 1.0846 1.2640 1.6878 1.8700 1.6542 1.6452 0.4514 0.4224 1.1107 2.0227 1.2102 1.4027 1.6838 2.0248 1.5081 1.1039 1.3554 1.3589 2.2768 1.1973 1.8177 1.5926 1.6513 1.6654 1.1356 1.3495 1.6181 3.0436 1.3552 3.0911 3.9713 1.3778 1.0816 1.0479 1.5918 1.4496 1.4920 1.4937 1.3676 1.3871 1.4523 1.4579 1.3078 1.3123 1.3244 1.3413 1.3626 1.3611 1.3519 1.3898 1.3861 1.3780 16.0248 15.3796 20.6767 21.0709 5.4225 5.4786 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