Gaussian 09 GINC-KIMIK2020 CBGUSER 000186444 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:13,12,11,9,20,19,7,18,17,10,8,6,16,15,21,14,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s9;s8;s11;s2s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-993.inp" -scrdir="/scratch/" chk=000186444.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186444 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 16 16 16 16 16 12 12 12 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 1 1 1 1 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 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 8 35 10 14 14 21 43 21 7 8 10 22 9 23 24 12 25 11 26 27 28 29 13 30 31 32 33 34 36 37 38 15 16 17 18 21 19 39 20 40 20 41 42 1.4483 0.9734 1.4671 1.3708 1.2055 1.3799 0.9968 1.2088 1.5359 1.5489 1.5324 1.1216 1.5339 1.1062 1.116 1.5216 1.1136 1.536 1.1059 1.1067 1.1077 1.1034 1.5265 1.1073 1.1113 1.0977 1.0983 1.0956 1.0959 1.0958 1.0952 1.5 1.4046 1.4002 1.4042 1.4838 1.3988 1.0921 1.3971 1.0946 1.3978 1.0913 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 8 10 21 7 7 7 8 8 10 6 6 6 9 9 23 1 1 1 6 6 12 7 7 7 11 11 26 2 2 2 6 6 28 9 9 9 13 13 30 8 8 8 32 32 33 11 11 11 36 36 37 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 2 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 14 43 8 10 22 10 22 22 9 23 24 23 24 24 6 12 25 12 25 25 11 26 27 26 27 27 6 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 3 15 15 16 17 17 18 21 21 19 39 39 20 40 40 20 41 41 19 42 42 5 16 16 111.0484 118.1314 112.0193 111.9273 111.4421 108.1708 109.9187 108.0776 107.1116 112.7912 110.6704 108.5438 110.2032 109.3011 105.0157 108.9436 103.6778 107.6738 115.0335 109.8507 111.237 110.8036 110.3261 110.2591 109.976 109.3234 106.0394 107.2719 102.3561 110.0901 112.0625 113.5913 110.8056 111.8685 109.943 109.324 109.8489 110.0928 105.5706 110.8014 111.2735 111.7424 106.2 108.2957 108.3133 111.0496 111.6117 111.703 107.3528 107.4727 107.4241 123.3887 108.35 128.1168 122.747 117.1729 120.0775 119.5766 121.3698 119.0461 119.9684 120.0105 120.021 120.2018 119.3996 120.3978 120.1517 119.7469 120.1013 120.0223 119.8571 120.1205 119.0325 110.5026 130.4546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 35 35 35 14 14 14 10 10 43 43 8 8 8 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 30 30 30 31 31 31 2 2 3 3 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 39 39 16 16 40 40 17 17 41 41 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 10 10 10 14 14 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 6 12 25 6 28 29 3 15 5 16 9 23 24 9 23 24 9 23 24 1 12 25 1 12 25 1 12 25 2 28 29 2 28 29 2 28 29 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 13 30 31 13 30 31 13 30 31 36 37 38 36 37 38 36 37 38 16 17 16 17 18 21 18 21 19 39 19 39 20 40 20 40 4 5 4 5 20 41 20 41 19 42 19 42 18 42 18 42 59.9227 -177.1234 -59.1662 -108.5934 133.3207 15.4614 -3.6096 -179.5564 0.557 179.5104 68.4241 -55.5554 -170.3035 -168.026 67.9944 -46.7537 -50.535 -174.5145 70.7374 -176.8437 67.2937 -59.1222 58.7531 -57.1095 176.4746 -57.8295 -173.6921 59.892 80.7747 -167.6443 -41.1166 -154.5418 -42.9609 83.5669 -37.355 74.226 -159.2463 162.9541 -75.0094 41.7857 -72.8094 49.2272 166.0223 42.1128 164.1494 -79.0556 69.1182 -48.798 -170.0157 -172.0391 70.0447 -51.1729 -46.3367 -164.2529 74.5295 179.5379 57.2049 -58.2521 57.2969 -65.0362 179.5068 -58.743 178.924 63.467 179.4944 -60.7559 59.5313 -58.1188 61.6309 -178.0819 57.7254 177.4751 -62.2377 -83.9868 96.5895 100.3152 -79.1085 -179.7666 -0.7774 -0.3591 178.6302 179.4446 -0.4458 0.0047 -179.8857 0.4326 -179.2408 -178.5802 1.7464 155.6009 -25.6018 -25.4046 153.3927 0.2799 -179.8216 -179.8298 0.0688 -0.1509 179.928 179.5192 -0.402 -0.207 179.7139 179.8948 -0.1842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12734 LenP2D= 39812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.73D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00167 0.00260 0.00294 0.00319 0.00415 0.00415 0.00650 0.00769 0.00928 0.01076 0.01700 0.01773 0.01961 0.02071 0.02083 0.02092 0.02109 0.02120 0.02126 0.03025 0.03282 0.03439 0.03484 0.03513 0.04122 0.04327 0.04663 0.04753 0.04812 0.04821 0.04940 0.05217 0.05382 0.05495 0.05555 0.05559 0.05675 0.05746 0.06424 0.07688 0.08002 0.08338 0.08409 0.08598 0.11531 0.12169 0.12268 0.12416 0.13791 0.15319 0.15705 0.15960 0.15981 0.15993 0.16000 0.16002 0.16004 0.16011 0.16011 0.16032 0.16089 0.17107 0.17553 0.17649 0.19520 0.21807 0.21988 0.21995 0.22479 0.22583 0.23235 0.23597 0.24499 0.24803 0.24895 0.25083 0.25622 0.28011 0.28162 0.28911 0.29011 0.29319 0.29974 0.30038 0.30595 0.31480 0.32100 0.32251 0.32358 0.32519 0.32826 0.32894 0.32954 0.33023 0.33144 0.33316 0.33857 0.33941 0.34133 0.34163 0.34207 0.34209 0.34301 0.34569 0.34665 0.34745 0.35010 0.36468 0.37895 0.38777 0.41583 0.44418 0.45654 0.45899 0.46445 0.48166 0.49003 0.50089 0.52379 0.54651 0.81469 1.01339 RFO step: Lambda=-8.25916485D-08. 1 2 3 0.00188058 0.00000131 0.00000000 0.00000064 0.00000021 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.80484 1.87376 2.83009 2.62229 2.37176 2.65650 1.88027 2.36662 2.93208 2.94365 2.91136 2.10277 2.92099 2.09675 2.08775 2.89867 2.09862 2.92169 2.09767 2.09675 2.08339 2.08630 2.91712 2.09651 2.09478 2.08453 2.08578 2.08586 2.08941 2.09151 2.09106 2.84278 2.69558 2.67565 2.68155 2.82100 2.66666 2.06812 2.66468 2.06586 2.67038 2.06930 2.06905 1.89406 2.05982 1.89543 1.97669 1.96192 1.87073 1.92200 1.86568 1.85959 1.99523 1.91640 1.88852 1.91930 1.88064 1.85818 1.92652 1.83232 1.90177 2.01452 1.88085 1.90561 1.96349 1.93569 1.89584 1.89897 1.90182 1.86519 1.91282 1.82136 1.89156 1.93311 1.96255 1.93660 1.97193 1.90738 1.89898 1.91212 1.91420 1.85556 1.91420 1.93500 1.93995 1.88054 1.89379 1.89892 1.94575 1.93899 1.93568 1.88091 1.88115 1.87860 2.17389 1.94451 2.16015 2.17997 2.02085 2.08146 2.08414 2.12622 2.06759 2.10966 2.06617 2.10732 2.10775 2.07045 2.10485 2.09183 2.09143 2.09990 2.09047 2.09239 2.10021 2.11684 1.95068 2.21429 0.99742 -3.10415 -1.06474 -1.87084 2.34150 0.27676 -0.08753 -3.12885 -0.01209 3.07687 1.22227 -0.94411 -2.96554 -2.86860 1.24820 -0.77323 -0.83106 -2.99744 1.26431 -2.96857 1.24088 -0.89364 1.10109 -0.97264 -3.10716 -0.91230 -2.98603 1.16263 1.35600 -2.92690 -0.74903 -2.70543 -0.70514 1.47273 -0.68820 1.31209 -2.79322 3.08054 -1.07126 0.97360 -1.03781 1.09357 3.13844 0.98077 3.11215 -1.12616 1.05068 -1.02390 -3.13837 -3.10734 1.10127 -1.01320 -0.98610 -3.06068 1.10803 -3.13633 1.01318 -1.00605 0.99482 -1.13886 3.12510 -1.03284 3.11667 1.09745 3.13488 -1.05005 1.03856 -1.01729 1.08097 -3.11360 1.01316 3.11141 -1.08316 -0.75311 2.34209 2.48783 -0.70016 3.04508 -0.20805 -0.04863 2.98143 -3.06261 0.06904 0.03537 -3.11616 0.02469 -3.13485 -3.00912 0.11453 2.72921 -0.46860 -0.52289 2.56248 0.00265 3.13610 -3.12876 0.00468 0.01341 3.13909 -3.10988 0.01579 -0.02719 3.13040 3.12259 -0.00301 -0.00002 -0.00002 0.00002 -0.00008 -0.00008 0.00000 0.00002 -0.00008 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 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0.00001 -0.00026 -0.00022 -0.00027 -0.00021 -0.00031 -0.00029 -0.00024 -0.00033 -0.00011 -0.00006 -0.00015 -0.00026 -0.00035 -0.00031 -0.00012 -0.00021 -0.00016 -0.00032 -0.00041 -0.00036 -0.00067 -0.00072 -0.00072 -0.00036 -0.00041 -0.00042 -0.00042 -0.00047 -0.00047 0.00092 0.00095 0.00099 0.00085 0.00088 0.00092 0.00092 0.00095 0.00099 0.00015 0.00014 0.00016 0.00012 0.00011 0.00012 0.00024 0.00023 0.00024 -0.00008 -0.00009 -0.00008 -0.00013 -0.00014 -0.00013 -0.00011 -0.00012 -0.00012 0.00108 0.00118 0.00093 0.00104 -0.00011 -0.00013 -0.00021 -0.00023 0.00009 0.00003 0.00019 0.00013 0.00016 0.00011 0.00018 0.00013 -0.00067 -0.00040 -0.00069 -0.00042 -0.00010 0.00000 -0.00004 0.00007 -0.00007 -0.00011 -0.00003 -0.00006 0.00005 0.00008 -0.00006 -0.00003 -0.00008 -0.00005 0.00005 -0.00023 -0.00008 -0.00003 0.00002 -0.00010 0.00001 -0.00008 0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00007 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00032 -0.00009 0.00000 -0.00017 0.00000 -0.00007 0.00015 0.00013 -0.00026 0.00010 -0.00012 -0.00003 -0.00001 0.00002 -0.00006 -0.00009 0.00002 0.00012 -0.00002 0.00011 0.00001 -0.00010 0.00002 -0.00003 -0.00004 -0.00002 0.00000 -0.00009 0.00007 0.00007 -0.00002 -0.00006 0.00008 0.00004 -0.00003 -0.00002 0.00009 -0.00012 0.00002 0.00000 0.00004 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00001 0.00003 -0.00006 0.00003 0.00005 -0.00003 -0.00002 -0.00005 0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00011 0.00003 0.00009 0.00161 0.00151 0.00163 0.00111 0.00125 0.00117 -0.00062 -0.00010 -0.00023 0.00006 -0.00027 -0.00063 -0.00052 -0.00032 -0.00067 -0.00056 -0.00046 -0.00081 -0.00070 -0.00039 -0.00035 -0.00046 -0.00038 -0.00034 -0.00045 -0.00021 -0.00017 -0.00028 -0.00006 -0.00015 -0.00008 0.00017 0.00007 0.00015 0.00004 -0.00005 0.00002 -0.00071 -0.00077 -0.00073 -0.00034 -0.00040 -0.00036 -0.00039 -0.00045 -0.00041 0.00067 0.00070 0.00080 0.00062 0.00064 0.00074 0.00068 0.00070 0.00080 0.00058 0.00058 0.00059 0.00053 0.00053 0.00054 0.00060 0.00060 0.00061 -0.00022 -0.00022 -0.00021 -0.00027 -0.00027 -0.00026 -0.00029 -0.00029 -0.00028 0.00085 0.00093 0.00136 0.00144 -0.00019 -0.00033 -0.00028 -0.00042 0.00020 0.00011 0.00028 0.00020 0.00017 0.00002 0.00029 0.00015 -0.00040 -0.00010 -0.00053 -0.00024 -0.00015 -0.00004 -0.00007 0.00005 -0.00004 -0.00009 0.00011 0.00006 0.00003 0.00008 -0.00008 -0.00003 2.80476 1.87371 2.83015 2.62206 2.37168 2.65647 1.88029 2.36651 2.93210 2.94357 2.91136 2.10280 2.92093 2.09674 2.08777 2.89860 2.09859 2.92167 2.09763 2.09676 2.08337 2.08630 2.91711 2.09651 2.09477 2.08451 2.08581 2.08582 2.08938 2.09148 2.09103 2.84277 2.69553 2.67564 2.68150 2.82097 2.66663 2.06811 2.66465 2.06587 2.67033 2.06928 2.06905 1.89408 2.05984 1.89544 1.97702 1.96183 1.87072 1.92183 1.86568 1.85952 1.99538 1.91653 1.88826 1.91940 1.88052 1.85815 1.92651 1.83234 1.90171 2.01444 1.88087 1.90573 1.96347 1.93580 1.89586 1.89887 1.90185 1.86517 1.91278 1.82134 1.89155 1.93301 1.96262 1.93667 1.97192 1.90733 1.89906 1.91216 1.91416 1.85554 1.91428 1.93488 1.93997 1.88054 1.89383 1.89890 1.94574 1.93902 1.93566 1.88090 1.88116 1.87861 2.17389 1.94445 2.16015 2.17998 2.02083 2.08147 2.08408 2.12624 2.06761 2.10968 2.06611 2.10735 2.10780 2.07042 2.10483 2.09178 2.09144 2.09993 2.09047 2.09236 2.10024 2.11673 1.95072 2.21438 0.99903 -3.10264 -1.06311 -1.86973 2.34275 0.27793 -0.08815 -3.12895 -0.01232 3.07693 1.22200 -0.94474 -2.96606 -2.86892 1.24753 -0.77379 -0.83151 -2.99825 1.26362 -2.96896 1.24054 -0.89410 1.10071 -0.97298 -3.10761 -0.91251 -2.98620 1.16235 1.35594 -2.92706 -0.74910 -2.70526 -0.70507 1.47288 -0.68816 1.31203 -2.79320 3.07983 -1.07203 0.97287 -1.03815 1.09317 3.13808 0.98038 3.11170 -1.12657 1.05135 -1.02320 -3.13758 -3.10672 1.10191 -1.01246 -0.98542 -3.05998 1.10883 -3.13575 1.01376 -1.00546 0.99535 -1.13833 3.12564 -1.03224 3.11728 1.09806 3.13466 -1.05027 1.03835 -1.01756 1.08070 -3.11387 1.01287 3.11113 -1.08344 -0.75226 2.34303 2.48918 -0.69871 3.04488 -0.20837 -0.04892 2.98101 -3.06241 0.06915 0.03566 -3.11597 0.02486 -3.13482 -3.00882 0.11468 2.72882 -0.46870 -0.52342 2.56224 0.00250 3.13606 -3.12883 0.00473 0.01337 3.13900 -3.10977 0.01585 -0.02716 3.13048 3.12251 -0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000014 0.008098 0.001880 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.605581e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 8 35 10 14 14 21 43 21 7 8 10 22 9 23 24 12 25 11 26 27 28 29 13 30 31 32 33 34 36 37 38 15 16 17 18 21 19 39 20 40 20 41 42 1.4843 0.9916 1.4976 1.3877 1.2551 1.4058 0.995 1.2524 1.5516 1.5577 1.5406 1.1127 1.5457 1.1096 1.1048 1.5339 1.1105 1.5461 1.11 1.1096 1.1025 1.104 1.5437 1.1094 1.1085 1.1031 1.1037 1.1038 1.1057 1.1068 1.1065 1.5043 1.4264 1.4159 1.419 1.4928 1.4111 1.0944 1.4101 1.0932 1.4131 1.095 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 8 10 21 7 7 7 8 8 10 6 6 6 9 9 23 1 1 1 6 6 12 7 7 7 11 11 26 2 2 2 6 6 28 9 9 9 13 13 30 8 8 8 32 32 33 11 11 11 36 36 37 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 2 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 14 43 8 10 22 10 22 22 9 23 24 23 24 24 6 12 25 12 25 25 11 26 27 26 27 27 6 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 36 37 38 37 38 38 3 15 15 16 17 17 18 21 21 19 39 39 20 40 40 20 41 41 19 42 42 5 16 16 108.5216 118.019 108.6002 113.2562 112.4098 107.1848 110.1226 106.8957 106.5467 114.318 109.8015 108.2045 109.9678 107.7528 106.4657 110.3812 104.9844 108.9634 115.4237 107.7646 109.1834 112.4994 110.9071 108.6239 108.8029 108.9665 106.8677 109.5963 104.356 108.3782 110.7588 112.4458 110.9589 112.9834 109.2851 108.8033 109.5566 109.6753 106.3157 109.6754 110.8673 111.1507 107.7469 108.5062 108.8001 111.4831 111.096 110.9061 107.768 107.782 107.6361 124.5546 111.4123 123.7673 124.903 115.786 119.2588 119.4123 121.8232 118.4644 120.8744 118.3828 120.7403 120.7651 118.628 120.5989 119.8529 119.8302 120.3152 119.775 119.8854 120.3333 121.286 111.7658 126.8694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 35 35 35 14 14 14 10 10 43 43 8 8 8 10 10 10 22 22 22 7 7 7 10 10 10 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 6 6 6 25 25 25 7 7 7 26 26 26 27 27 27 9 9 9 30 30 30 31 31 31 2 2 3 3 14 14 17 17 14 14 16 16 15 15 21 21 15 15 18 18 15 15 39 39 16 16 40 40 17 17 41 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 10 10 10 14 14 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 6 12 25 6 28 29 3 15 5 16 9 23 24 9 23 24 9 23 24 1 12 25 1 12 25 1 12 25 2 28 29 2 28 29 2 28 29 11 26 27 11 26 27 11 26 27 32 33 34 32 33 34 32 33 34 13 30 31 13 30 31 13 30 31 36 37 38 36 37 38 36 37 38 16 17 16 17 18 21 18 21 19 39 19 39 20 40 20 40 4 5 4 5 20 41 20 41 19 42 19 42 18 42 18 57.1478 -177.8546 -61.0049 -107.1912 134.158 15.857 -5.0153 -179.2699 -0.6927 176.2918 70.0311 -54.0936 -169.913 -164.3589 71.5164 -44.303 -47.616 -171.7407 72.4399 -170.0867 71.0972 -51.2017 63.0877 -55.7284 -178.0273 -52.271 -171.0871 66.614 77.6929 -167.6992 -42.9161 -155.0097 -40.4018 84.3814 -39.4308 75.1771 -160.0398 176.5018 -61.3789 55.7834 -59.4624 62.6569 179.8193 56.1939 178.3132 -64.5244 60.1995 -58.6652 -179.8155 -178.0372 63.0981 -58.0522 -56.4994 -175.3641 63.4856 -179.6987 58.0508 -57.6422 56.9989 -65.2517 179.0553 -59.1773 178.5722 62.8791 179.6154 -60.1634 59.5052 -58.2862 61.9349 -178.3964 58.0496 178.2707 -62.0606 -43.15 134.1921 142.542 -40.116 174.4702 -11.9202 -2.7865 170.8231 -175.4747 3.9556 2.0268 -178.5429 1.4147 -179.6134 -172.4097 6.5622 156.3725 -26.8489 -29.9595 146.8191 0.1519 179.6851 -179.2649 0.2682 0.7686 179.8565 -178.1829 0.9049 -1.5579 179.3584 178.9113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 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AuxInfo=1/0/N:13,12,11,9,20,19,7,18,17,10,8,6,16,15,21,14,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s9;s8;s11;s2s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.118425 0.000000 5.800562 2.340186 0.000000 6.551472 4.058783 5.524174 0.000000 5.503527 2.875598 3.906699 2.317987 0.000000 2.497978 2.482754 3.769293 5.167300 3.475234 0.000000 3.885466 3.182069 3.605184 5.462106 3.322445 1.551591 0.000000 1.484257 3.810632 5.060144 6.451708 4.931171 1.557712 2.596637 0.000000 4.489973 4.417600 4.985035 5.651840 3.599905 2.602297 1.545719 3.242399 0.000000 2.998437 1.497621 2.819710 5.232915 3.774234 1.540624 2.569737 2.539927 3.947098 0.000000 5.988005 5.439936 5.446863 6.393268 4.243175 3.972314 2.570740 4.658299 1.546094 5.118668 0.000000 2.394411 4.526667 5.234384 7.737615 6.068763 2.613602 3.267150 1.533908 4.119309 3.049053 5.272465 0.000000 6.903268 6.752956 6.934458 7.041218 5.149284 5.177455 3.953148 5.672284 2.576265 6.467274 1.543671 6.387515 0.000000 5.374981 1.387655 1.255080 4.375601 3.036704 3.430280 3.578970 4.845217 4.849718 2.474059 5.524778 5.347535 6.914699 0.000000 6.488355 2.390147 2.436616 3.704715 3.047006 4.634101 4.762592 6.102360 5.804902 3.792599 6.371409 6.764924 7.626517 1.504336 0.000000 6.719813 2.970683 3.674780 2.400203 2.457704 4.949854 5.108967 6.432115 5.841743 4.433625 6.431909 7.359796 7.480127 2.598733 1.426440 0.000000 7.627589 3.534250 2.935959 4.839644 4.412691 5.859450 5.954874 7.271359 7.079742 4.823893 7.531318 7.756246 8.826617 2.474049 1.415896 2.452297 0.000000 7.993784 4.304395 4.861801 2.770722 3.630651 6.344261 6.506801 7.803179 7.154225 5.792022 7.658204 8.752306 8.603964 3.871776 2.456909 1.419015 2.815973 0.000000 8.770852 4.714185 4.331616 5.032668 5.153075 7.073960 7.183572 8.505698 8.187220 6.097194 8.590666 9.086251 9.784154 3.792296 2.458997 2.837740 1.411136 2.442182 0.000000 8.927792 5.021945 5.130017 4.173655 4.840148 7.279362 7.421979 8.736387 8.222950 6.503225 8.652883 9.527054 9.690814 4.339454 2.841143 2.459470 2.444050 1.410090 1.413105 0.000000 6.042007 2.987389 4.170423 1.405759 1.252359 4.272714 4.397305 5.714863 4.816382 4.222195 5.490230 6.852899 6.370767 3.085513 2.551251 1.492811 3.830261 2.502264 4.322692 3.804662 0.000000 2.647066 2.524340 4.265543 4.301795 2.895167 1.112738 2.160055 2.161520 2.725822 2.142001 4.169389 3.523766 5.178272 3.619901 4.532057 4.528080 5.867784 5.854594 6.940008 6.932448 3.622174 0.000000 4.217884 3.781944 3.691862 6.500241 4.322743 2.192018 1.109551 2.801784 2.188996 2.915443 2.818821 2.914263 4.258376 4.010117 5.337656 5.901637 6.376644 7.303049 7.685489 8.091034 5.361244 3.083347 0.000000 4.661742 2.780786 2.854564 4.899836 2.646219 2.167731 1.104792 3.523668 2.156666 2.676026 2.756237 4.168634 4.198468 2.816849 3.876788 4.256857 5.042412 5.630665 6.238946 6.489967 3.686984 2.551703 1.773856 0.000000 2.123113 4.611739 5.814887 6.707366 5.150043 2.171491 2.749055 1.110540 2.826582 3.486728 4.224714 2.169255 4.999288 5.596175 6.787095 6.971197 8.030549 8.331120 9.231185 9.362356 6.062665 2.507258 3.000002 3.793434 0.000000 4.188842 5.093614 5.803440 6.449201 4.550271 2.886224 2.201370 2.951913 1.110042 4.364422 2.174610 3.767682 2.789314 5.692063 6.735974 6.786637 8.017756 8.112278 9.158291 9.202262 5.723585 3.068721 2.560325 3.091287 2.213562 0.000000 4.575985 4.329642 5.255714 4.796152 2.972221 2.807012 2.171585 3.594807 1.109554 4.136584 2.176380 4.758937 2.808906 4.862948 5.591803 5.367254 6.945943 6.600576 7.928717 7.782193 4.155112 2.470212 3.095119 2.502950 3.181206 1.782712 0.000000 2.539507 2.068116 3.656049 5.619330 4.529353 2.189295 3.517801 2.644437 4.778197 1.102482 6.067931 3.095286 7.345120 3.214736 4.373724 4.959211 5.311414 6.223680 6.511737 6.899666 4.797879 2.587022 3.829272 3.746233 3.699440 5.031931 4.892330 0.000000 3.701183 2.122343 2.345908 6.051305 4.402962 2.211611 2.734246 3.021338 4.258517 1.104025 5.208152 3.007516 6.664645 2.523293 4.001082 4.913470 4.817877 6.260085 6.186395 6.801594 4.899906 3.069052 2.674219 2.770019 3.962907 4.687237 4.677449 1.817993 0.000000 6.222233 5.813348 5.500349 7.296855 5.058078 4.269216 2.797022 4.786836 2.180421 5.306435 1.109425 5.073470 2.181806 5.810851 6.807583 7.073007 7.864118 8.339658 9.008889 9.227202 6.283930 4.719506 2.588248 3.077349 4.402985 2.536463 3.092195 6.262581 5.181375 0.000000 6.486344 5.175889 4.951883 5.892820 3.715552 4.222393 2.785851 5.206912 2.173484 5.135755 1.108511 5.850939 2.182656 5.029014 5.704847 5.745899 6.798392 6.898219 7.784578 7.836042 4.911538 4.355429 3.134197 2.510691 4.952271 3.085975 2.514764 6.162632 5.193024 1.774992 0.000000 2.625680 5.534128 6.328794 8.592899 7.012492 3.550309 4.218768 2.170037 4.834332 4.061771 5.978701 1.103087 6.932191 6.422693 7.821215 8.368960 8.818221 9.750119 10.136409 10.553020 7.799533 4.322047 3.860885 5.188952 2.475941 4.264081 5.456371 3.934630 4.072073 5.745926 6.677888 0.000000 2.630849 4.233663 4.859930 7.810934 6.251555 2.910006 3.737605 2.185697 4.859032 2.749956 5.997068 1.103747 7.232358 5.015271 6.444049 7.181337 7.298314 8.537292 8.636320 9.185103 6.883816 3.841318 3.378678 4.438038 3.094098 4.685011 5.441064 2.589479 2.545883 5.792094 6.427515 1.782497 0.000000 3.380978 4.798531 5.056828 8.013015 6.112072 2.875948 2.969313 2.189302 3.793779 3.393822 4.685763 1.103788 5.849520 5.377905 6.837669 7.501497 7.792269 8.915725 9.157999 9.657929 7.010937 3.896963 2.287824 3.860813 2.544104 3.483197 4.637067 3.741074 3.093842 4.295883 5.280982 1.791112 1.794950 0.000000 0.991553 4.104867 6.041226 5.914704 5.111852 2.647708 4.044296 2.030078 4.449187 3.284653 5.992669 3.268877 6.788765 5.432548 6.372521 6.394618 7.588837 7.604352 8.632772 8.634170 5.584704 2.364894 4.603897 4.737874 2.386596 4.206457 4.294308 2.876597 4.178946 6.396158 6.448596 3.529081 3.556348 4.159051 0.000000 7.938693 7.535429 7.444511 7.748150 5.847383 6.110631 4.768908 6.656798 3.539417 7.309371 2.203533 7.255764 1.105666 7.532549 8.184583 8.066846 9.297050 9.125494 10.214936 10.145211 7.041548 6.168756 4.946447 4.877376 6.020185 3.808778 3.820487 8.243641 7.403582 2.530385 2.530275 7.813009 8.073650 6.612125 7.860130 0.000000 6.752307 7.245672 7.564434 7.731959 5.886895 5.363418 4.284743 5.549916 2.847889 6.762807 2.199492 6.196738 1.106778 7.555376 8.382753 8.268085 9.617441 9.443220 10.632029 10.559005 7.114624 5.409115 4.484744 4.774272 4.721954 2.607357 3.184112 7.547447 6.973376 2.548576 3.109799 6.577158 7.145257 5.677556 6.676633 1.787269 0.000000 6.995420 6.739236 7.171019 6.412374 4.772732 5.323378 4.274958 5.915819 2.839737 6.626415 2.196910 6.849584 1.106543 6.965967 7.506943 7.156211 8.759956 8.187758 9.608068 9.357933 5.926974 5.089730 4.820457 4.425672 5.238551 3.145053 2.619815 7.461691 6.979833 3.107651 2.547774 7.408100 7.670374 6.457782 6.724575 1.787238 1.786474 0.000000 7.746127 3.783222 2.640994 5.808634 5.106398 6.009877 6.071851 7.334738 7.332039 4.837497 7.747138 7.602583 9.134135 2.621165 2.162331 3.435947 1.094402 3.910281 2.183529 3.441268 4.704652 6.211455 6.309115 5.205711 8.160340 8.228317 7.356929 5.314670 4.596931 7.930008 7.054631 8.662262 7.049649 7.579657 7.845402 9.574864 9.887652 9.194105 0.000000 8.382925 5.007672 5.800130 2.403310 3.857030 6.831043 7.004967 8.252435 7.456786 6.458432 7.959453 9.331516 8.742209 4.757542 3.440413 2.166841 3.909003 1.093207 3.437564 2.180091 2.680708 6.192428 7.892783 6.182234 8.681888 8.389873 6.766156 6.857721 7.039398 8.745175 7.217532 10.288860 9.199755 9.530498 7.878913 9.269065 9.579572 8.197425 5.003234 0.000000 9.669353 5.629109 5.003415 6.099992 6.224616 8.010155 8.103809 9.411086 9.162138 6.943750 9.512755 9.887604 10.735331 4.647165 3.447226 3.932700 2.174322 3.437011 1.095024 2.181295 5.416486 7.945025 8.522051 7.153916 10.178551 10.133275 8.957972 7.319787 6.926854 9.865627 8.684656 10.937050 9.366262 9.936616 9.582607 11.119347 11.595150 10.600251 2.515258 4.347714 0.000000 9.921009 6.084332 6.204795 4.807300 5.759670 8.331244 8.478152 9.779848 9.219229 7.571269 9.613419 10.600752 10.584135 5.433601 3.936001 3.448669 3.438718 2.173868 2.181382 1.094896 4.672586 7.932689 9.166869 7.541717 10.389400 10.204115 8.726116 7.926892 7.887648 10.219645 8.767660 11.617482 10.253935 10.746884 9.583756 11.006019 11.476215 10.194359 4.351513 2.512167 2.518782 0.000000 6.393341 4.469605 6.018808 0.994997 2.376926 5.091095 5.334606 6.268484 5.266256 5.440679 6.018150 7.646936 6.488775 4.925035 4.471968 3.256372 5.696193 3.728595 5.975228 5.137823 1.964296 4.129148 6.421804 4.905530 6.365764 5.987825 4.298327 5.842411 6.312690 6.996684 5.619129 8.436811 7.854118 7.917747 5.682448 7.231792 7.125214 5.766575 6.619958 3.298817 7.050940 5.755452 0.000000 0.4032048 0.1722487 0.1498165 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= 246 246 246 246 246 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12616 LenP2D= 39248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.25D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -997.237731883954 -997.198333524088 0.039398359866 -997.546950660315 -0.348617136227 -997.517540714046 0.029409946269 -997.721202439848 -0.203661725802 -997.752469124766 -0.031266684918 -997.753170854248 -0.000701729482 -997.753684775497 -0.000513921249 -997.753718620238 -0.000033844741 -997.753722748041 -0.000004127804 -997.753760156669 -0.000037408628 -997.753760467861 -0.000000311192 -997.753760565016 -0.000000097155 -997.753760665275 -0.000000100258 -997.753760680331 -0.000000015056 -997.753760681003 -0.000000000672 -997.753760681193 -0.000000000190 -997.753760681190 0.000000000003 -997.753760681 18 9.939799750312e+02 -5.822910141768e+03 2.085459754968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.46233577e-01 5.75899467e-01 -1.11226525e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 6 6 6 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 1 1 1 1 0.004670338 -0.024288849 -0.005424290 -0.003357370 0.001373807 -0.016202516 0.006053851 -0.000825900 0.069616208 -0.007871987 0.016693992 -0.024070362 0.047892933 -0.006820544 0.049312800 0.005840766 -0.001818160 0.004208835 -0.011972223 0.002672933 0.000853093 -0.000330006 0.004729209 -0.003062988 -0.001449799 0.001075690 0.005550280 0.004762273 -0.011678758 -0.007722499 -0.003561487 0.001939495 0.000336197 0.005052174 0.000415946 0.006071334 0.000692039 0.004953067 0.003574175 -0.012845869 0.004351088 -0.050615213 0.004716063 -0.003180170 0.010331445 0.005000722 0.004445405 0.000393997 -0.001272664 -0.006885040 0.003505554 -0.004293892 0.009833035 -0.006715550 -0.008021961 -0.009031032 0.000614796 -0.008562088 0.005492314 -0.005160665 -0.038257046 0.001489867 -0.034203036 0.001891525 -0.003107333 0.004485515 0.001460728 -0.001163793 0.000390499 0.008526281 -0.000616518 -0.002708512 -0.001665675 0.002341071 0.005980434 0.002702183 0.000859875 0.000247365 -0.001929789 0.000347393 -0.002086521 0.005642978 0.001695833 0.003440809 0.000548200 0.001242434 -0.000008744 0.001260396 -0.001147919 0.000813928 0.003044567 -0.002001255 -0.000760561 0.003790356 0.000051976 -0.001727402 -0.004598522 -0.001674390 -0.000694892 0.001147492 0.003000548 0.004147706 -0.004434215 0.007295030 -0.012911576 -0.000610468 0.006371547 0.003083006 0.006862160 -0.001815750 0.000303199 -0.001964049 0.000727029 -0.007438493 0.000866947 -0.001368424 0.000819547 0.000885385 -0.001156204 0.000838512 -0.002050601 -0.001791907 -0.000139616 -0.002593363 0.000939263 -0.001033329 -0.001667284 -0.003965902 0.003767531 0.069616208 0.012114459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.773832751674 -997.773879041294 -0.000046289620 -997.773878350900 0.000000690394 -997.773879241943 -0.000000891043 -997.773879298031 -0.000000056089 -997.773879317187 -0.000000019155 -997.773879318364 -0.000000001178 -997.773879318491 -0.000000000127 -997.773879318485 0.000000000006 -997.773879318531 -0.000000000046 -997.773879319 10 9.929309895661e+02 -5.762596308034e+03 2.056014002257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820582 -18.804310 -18.776588 -18.760511 -18.754679 -10.050547 -10.033390 -9.950480 -9.949291 -9.948327 -9.943601 -9.932873 -9.932641 -9.931661 -9.930535 -9.903400 -9.881378 -9.881042 -9.880581 -9.880434 -9.874380 -1.026933 -1.006170 -0.945823 -0.930188 -0.920658 -0.808503 -0.739555 -0.721312 -0.713686 -0.698432 -0.664170 -0.645870 -0.622931 -0.598429 -0.572126 -0.561357 -0.552169 -0.520942 -0.506958 -0.496307 -0.491591 -0.466429 -0.455357 -0.435733 -0.432460 -0.425905 -0.420129 -0.410117 -0.405068 -0.398554 -0.395682 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57.410774 57.415299 57.405631 57.401164 57.413505 57.404150 57.400987 57.402581 57.403688 57.387527 57.394894 57.381844 57.395877 57.384726 57.383506 57.383220 105.854706 105.849192 105.845975 105.844877 105.837685 9.929309895661D+02 PT7320.500S Mon Oct 9 12:04:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O C C C 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 H H H H -0.444012 -0.239692 -0.180976 -0.435090 -0.210937 -0.058963 -0.455503 -0.088303 -0.368786 -0.381795 -0.377190 -0.735057 -0.716410 0.086877 0.274183 0.101093 -0.370307 -0.312866 -0.219802 -0.225173 0.091391 0.211100 0.203013 0.271211 0.219412 0.195308 0.176466 0.250425 0.245203 0.199426 0.231124 0.232636 0.241500 0.220258 0.331998 0.218680 0.212610 0.204962 0.256431 0.276786 0.242097 0.242078 0.384593 0.00000 -10.05055 -10.03339 -9.95048 -9.94929 -9.94833 -9.94360 -9.93287 -9.93264 -9.93166 -9.93054 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41.57790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85944 0.94580 0.92442 1.32840 1.12942 0.97159 0.52408 0.40675 0.22649 1.13240 0.85927 0.94900 0.90482 1.03348 1.21029 1.17255 0.23091 0.42170 0.34586 1.13253 0.85914 0.97479 0.86663 1.24953 1.06525 1.05935 0.42350 0.37951 0.23090 1.13237 0.85937 0.95335 0.89527 1.17810 1.19349 1.07185 0.40691 0.43174 0.30778 1.13253 0.85914 0.97371 0.87120 1.07360 1.08811 1.21439 0.24055 0.38302 0.39967 1.17434 0.81402 0.72540 0.57761 0.85054 0.87227 0.89699 -0.02911 0.00433 0.14994 1.17427 0.81415 0.72101 0.65673 0.92545 0.86634 0.87295 0.17899 0.08690 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-0.000007398 -0.000001842 -0.000006107 0.000013419 -0.000009019 0.000013208 0.000003520 -0.000007297 -0.000010539 -0.000003887 -0.000000607 -0.000003159 0.000006493 -0.000007359 0.000001028 0.000003063 0.000007542 0.000003192 0.000001937 0.000002813 -0.000004099 0.000004807 0.000007521 0.000002775 0.000005331 0.000011303 0.000000633 0.000014749 0.000007610 -0.000005802 272.16819999999984 AuxInfo=1/0/N:13,12,11,9,20,19,7,18,17,10,8,6,16,15,21,14,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s9;s8;s11;s2s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000186444 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:13,12,11,9,20,19,7,18,17,10,8,6,16,15,21,14,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s9;s8;s11;s2s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-333.inp" -scrdir="/scratch/" chk=000186444-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000186444 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 16 16 16 16 16 12 12 12 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 1 1 1 1 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 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000078 0.087706 0.026281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.928340e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1715.8774500583 254 592 254 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:13,12,11,9,20,19,7,18,17,10,8,6,16,15,21,14,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s9;s8;s11;s2s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.118426 0.000000 5.800562 2.340186 0.000000 6.551472 4.058782 5.524173 0.000000 5.503527 2.875598 3.906699 2.317987 0.000000 2.497979 2.482755 3.769293 5.167300 3.475234 0.000000 3.885466 3.182070 3.605184 5.462107 3.322445 1.551591 0.000000 1.484257 3.810633 5.060145 6.451708 4.931172 1.557713 2.596637 0.000000 4.489973 4.417600 4.985034 5.651840 3.599904 2.602297 1.545719 3.242399 0.000000 2.998438 1.497621 2.819709 5.232915 3.774234 1.540625 2.569738 2.539928 3.947098 0.000000 5.988006 5.439937 5.446864 6.393268 4.243174 3.972314 2.570740 4.658300 1.546094 5.118668 0.000000 2.394411 4.526667 5.234384 7.737615 6.068762 2.613601 3.267149 1.533908 4.119309 3.049053 5.272465 0.000000 6.903268 6.752956 6.934457 7.041218 5.149283 5.177455 3.953148 5.672284 2.576265 6.467274 1.543671 6.387515 0.000000 5.374981 1.387655 1.255079 4.375601 3.036704 3.430280 3.578970 4.845217 4.849717 2.474058 5.524777 5.347535 6.914698 0.000000 6.488355 2.390147 2.436616 3.704715 3.047006 4.634102 4.762593 6.102360 5.804902 3.792600 6.371410 6.764924 7.626517 1.504337 0.000000 6.719813 2.970682 3.674779 2.400203 2.457704 4.949854 5.108966 6.432115 5.841742 4.433624 6.431909 7.359795 7.480126 2.598732 1.426439 0.000000 7.627589 3.534250 2.935959 4.839644 4.412691 5.859451 5.954875 7.271359 7.079742 4.823892 7.531319 7.756246 8.826617 2.474049 1.415896 2.452297 0.000000 7.993784 4.304394 4.861800 2.770722 3.630651 6.344261 6.506801 7.803179 7.154225 5.792021 7.658204 8.752305 8.603964 3.871776 2.456909 1.419015 2.815972 0.000000 8.770851 4.714184 4.331615 5.032668 5.153075 7.073960 7.183572 8.505698 8.187219 6.097194 8.590666 9.086250 9.784154 3.792296 2.458997 2.837740 1.411136 2.442182 0.000000 8.927792 5.021944 5.130017 4.173655 4.840148 7.279362 7.421979 8.736387 8.222949 6.503225 8.652883 9.527054 9.690814 4.339454 2.841143 2.459470 2.444049 1.410090 1.413105 0.000000 6.042007 2.987388 4.170423 1.405758 1.252359 4.272715 4.397305 5.714863 4.816382 4.222195 5.490229 6.852899 6.370766 3.085514 2.551252 1.492812 3.830262 2.502265 4.322692 3.804663 0.000000 2.647066 2.524340 4.265543 4.301795 2.895167 1.112738 2.160055 2.161520 2.725821 2.142002 4.169388 3.523766 5.178271 3.619901 4.532057 4.528080 5.867784 5.854594 6.940007 6.932448 3.622174 0.000000 4.217884 3.781945 3.691862 6.500241 4.322742 2.192018 1.109550 2.801785 2.188995 2.915443 2.818821 2.914263 4.258376 4.010117 5.337656 5.901636 6.376644 7.303048 7.685489 8.091034 5.361244 3.083347 0.000000 4.661742 2.780786 2.854564 4.899836 2.646219 2.167731 1.104792 3.523669 2.156665 2.676027 2.756237 4.168634 4.198468 2.816848 3.876789 4.256856 5.042413 5.630664 6.238946 6.489967 3.686984 2.551703 1.773856 0.000000 2.123114 4.611740 5.814887 6.707366 5.150043 2.171492 2.749055 1.110540 2.826582 3.486729 4.224714 2.169256 4.999288 5.596175 6.787096 6.971197 8.030550 8.331120 9.231185 9.362356 6.062665 2.507258 3.000002 3.793434 0.000000 4.188842 5.093615 5.803440 6.449201 4.550271 2.886224 2.201370 2.951914 1.110042 4.364423 2.174610 3.767682 2.789314 5.692063 6.735974 6.786637 8.017756 8.112278 9.158290 9.202262 5.723585 3.068721 2.560325 3.091287 2.213562 0.000000 4.575986 4.329642 5.255714 4.796152 2.972221 2.807012 2.171586 3.594807 1.109554 4.136585 2.176380 4.758937 2.808905 4.862948 5.591804 5.367254 6.945944 6.600576 7.928717 7.782193 4.155111 2.470212 3.095119 2.502950 3.181207 1.782711 0.000000 2.539507 2.068116 3.656049 5.619330 4.529353 2.189295 3.517802 2.644437 4.778197 1.102483 6.067932 3.095286 7.345120 3.214736 4.373724 4.959210 5.311414 6.223680 6.511737 6.899666 4.797879 2.587023 3.829273 3.746233 3.699440 5.031931 4.892330 0.000000 3.701184 2.122344 2.345908 6.051305 4.402962 2.211611 2.734246 3.021339 4.258517 1.104024 5.208153 3.007516 6.664645 2.523293 4.001082 4.913469 4.817877 6.260085 6.186395 6.801593 4.899906 3.069052 2.674219 2.770020 3.962907 4.687238 4.677449 1.817993 0.000000 6.222234 5.813349 5.500349 7.296854 5.058078 4.269216 2.797022 4.786836 2.180421 5.306436 1.109425 5.073471 2.181806 5.810851 6.807584 7.073006 7.864119 8.339658 9.008888 9.227201 6.283929 4.719506 2.588248 3.077349 4.402985 2.536463 3.092195 6.262582 5.181376 0.000000 6.486345 5.175890 4.951884 5.892820 3.715552 4.222394 2.785851 5.206913 2.173483 5.135756 1.108510 5.850939 2.182655 5.029014 5.704848 5.745899 6.798393 6.898219 7.784578 7.836042 4.911538 4.355429 3.134197 2.510691 4.952271 3.085975 2.514764 6.162633 5.193025 1.774992 0.000000 2.625679 5.534129 6.328794 8.592898 7.012492 3.550308 4.218768 2.170037 4.834332 4.061771 5.978702 1.103087 6.932191 6.422692 7.821215 8.368959 8.818221 9.750118 10.136408 10.553019 7.799533 4.322047 3.860885 5.188951 2.475941 4.264082 5.456371 3.934630 4.072073 5.745927 6.677889 0.000000 2.630849 4.233664 4.859931 7.810934 6.251556 2.910006 3.737606 2.185697 4.859032 2.749957 5.997068 1.103747 7.232358 5.015272 6.444050 7.181337 7.298315 8.537292 8.636320 9.185104 6.883816 3.841319 3.378678 4.438038 3.094098 4.685011 5.441064 2.589479 2.545884 5.792094 6.427515 1.782496 0.000000 3.380978 4.798532 5.056827 8.013015 6.112072 2.875947 2.969312 2.189302 3.793778 3.393822 4.685763 1.103788 5.849520 5.377904 6.837668 7.501495 7.792269 8.915724 9.157998 9.657928 7.010936 3.896963 2.287824 3.860812 2.544104 3.483197 4.637066 3.741074 3.093842 4.295883 5.280982 1.791113 1.794950 0.000000 0.991553 4.104867 6.041226 5.914704 5.111853 2.647708 4.044296 2.030078 4.449187 3.284653 5.992670 3.268877 6.788765 5.432548 6.372521 6.394618 7.588837 7.604352 8.632772 8.634170 5.584703 2.364894 4.603897 4.737874 2.386597 4.206457 4.294308 2.876597 4.178946 6.396158 6.448596 3.529080 3.556348 4.159051 0.000000 7.938693 7.535429 7.444512 7.748150 5.847383 6.110631 4.768909 6.656798 3.539417 7.309371 2.203533 7.255764 1.105666 7.532549 8.184583 8.066846 9.297050 9.125494 10.214936 10.145211 7.041548 6.168755 4.946446 4.877375 6.020185 3.808778 3.820487 8.243641 7.403582 2.530384 2.530274 7.813010 8.073650 6.612125 7.860130 0.000000 6.752308 7.245673 7.564434 7.731959 5.886895 5.363418 4.284744 5.549916 2.847890 6.762808 2.199492 6.196739 1.106779 7.555377 8.382754 8.268085 9.617442 9.443220 10.632029 10.559005 7.114624 5.409116 4.484744 4.774273 4.721955 2.607358 3.184113 7.547448 6.973377 2.548577 3.109798 6.577159 7.145258 5.677556 6.676633 1.787269 0.000000 6.995420 6.739236 7.171019 6.412374 4.772731 5.323377 4.274958 5.915819 2.839737 6.626415 2.196909 6.849584 1.106543 6.965967 7.506943 7.156211 8.759956 8.187758 9.608067 9.357932 5.926974 5.089730 4.820457 4.425672 5.238551 3.145053 2.619815 7.461692 6.979833 3.107651 2.547773 7.408100 7.670374 6.457781 6.724576 1.787238 1.786474 0.000000 7.746127 3.783222 2.640993 5.808634 5.106398 6.009877 6.071851 7.334738 7.332039 4.837497 7.747139 7.602582 9.134134 2.621165 2.162331 3.435947 1.094402 3.910281 2.183530 3.441268 4.704653 6.211456 6.309115 5.205712 8.160340 8.228317 7.356929 5.314670 4.596930 7.930008 7.054632 8.662262 7.049649 7.579656 7.845402 9.574864 9.887653 9.194105 0.000000 8.382925 5.007671 5.800130 2.403309 3.857030 6.831043 7.004967 8.252435 7.456785 6.458431 7.959453 9.331516 8.742208 4.757542 3.440413 2.166842 3.909003 1.093207 3.437564 2.180091 2.680708 6.192428 7.892783 6.182233 8.681889 8.389873 6.766156 6.857721 7.039398 8.745175 7.217532 10.288859 9.199756 9.530497 7.878913 9.269065 9.579572 8.197425 5.003235 0.000000 9.669353 5.629109 5.003414 6.099992 6.224616 8.010154 8.103809 9.411086 9.162137 6.943749 9.512755 9.887603 10.735330 4.647165 3.447225 3.932700 2.174321 3.437011 1.095024 2.181295 5.416487 7.945024 8.522051 7.153915 10.178551 10.133274 8.957972 7.319787 6.926854 9.865626 8.684656 10.937050 9.366262 9.936615 9.582607 11.119347 11.595150 10.600251 2.515257 4.347715 0.000000 9.921009 6.084331 6.204795 4.807300 5.759671 8.331245 8.478152 9.779848 9.219229 7.571269 9.613420 10.600752 10.584135 5.433601 3.936001 3.448669 3.438718 2.173869 2.181382 1.094896 4.672587 7.932689 9.166869 7.541718 10.389400 10.204115 8.726116 7.926892 7.887648 10.219646 8.767661 11.617482 10.253936 10.746884 9.583756 11.006019 11.476216 10.194359 4.351514 2.512168 2.518782 0.000000 6.393341 4.469605 6.018807 0.994997 2.376927 5.091095 5.334607 6.268484 5.266256 5.440679 6.018150 7.646936 6.488775 4.925035 4.471968 3.256372 5.696193 3.728595 5.975228 5.137823 1.964296 4.129147 6.421804 4.905531 6.365764 5.987824 4.298328 5.842411 6.312690 6.996684 5.619129 8.436811 7.854118 7.917747 5.682447 7.231792 7.125214 5.766575 6.619958 3.298817 7.050940 5.755453 0.000000 C16H22O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:13,12,11,9,20,19,7,18,17,10,8,6,16,15,21,14,1,4,5,3,2/CRV:5.3,6.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s7;s2s6;s9;s8;s11;s2s3;s14;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s1;s13;s13;s13;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4032047 0.1722487 0.1498165 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= 14535 NPrTT= 73660 LenC2= 12616 LenP2D= 39248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.25D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 245 245 245 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -997.267638679843 -997.146255396572 0.121383283271 -997.511801133402 -0.365545736830 -997.639954189046 -0.128153055643 -997.765450411971 -0.125496222925 -997.772264011210 -0.006813599239 -997.773124622113 -0.000860610903 -997.773495999967 -0.000371377854 -997.773547074123 -0.000051074156 -997.773552608127 -0.000005534005 -997.773829335393 -0.000276727266 -997.773829681701 -0.000000346308 -997.773829686721 -0.000000005020 -997.773829789709 -0.000000102988 -997.773829802056 -0.000000012347 -997.773829802635 -0.000000000579 -997.773829802698 -0.000000000063 -997.773829802677 0.000000000021 -997.773829803 18 9.929310942132e+02 -5.762596495910e+03 2.056014121835e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713489. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.82D+02 9.38D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.46D+02 1.92D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.14D-01 7.08D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.46D-04 1.23D-03. 74 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 4.07D-08 1.26D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.68D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.59D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.661 1.603 163.355 -5.255 22.912 167.072 402.296 2.296 256.646 2.904 63.779 341.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4043.400S Mon Oct 9 12:21:47 2017 -18.82058 -18.80432 -18.77658 -18.76052 -18.75469 -10.05054 -10.03339 -9.95048 -9.94929 -9.94832 -9.94360 -9.93287 -9.93264 -9.93166 -9.93053 -9.90340 -9.88137 -9.88104 -9.88057 -9.88043 -9.87438 -1.02693 -1.00617 -0.94582 -0.93019 -0.92067 -0.80850 -0.73955 -0.72131 -0.71368 -0.69843 -0.66417 -0.64587 -0.62293 -0.59843 -0.57212 -0.56136 -0.55217 -0.52094 -0.50696 -0.49631 -0.49159 -0.46643 -0.45536 -0.43573 -0.43246 -0.42591 -0.42013 -0.41011 -0.40507 -0.39855 -0.39568 -0.38982 -0.37854 -0.36787 -0.36104 -0.35452 -0.35038 -0.34749 -0.34108 -0.33446 -0.33288 -0.33198 -0.32521 -0.31255 -0.30706 -0.29190 -0.28755 -0.28293 -0.27935 -0.27461 -0.26868 -0.26536 -0.25749 -0.25417 -0.24735 -0.24117 -0.22813 -0.21273 -0.10559 -0.07415 -0.02978 -0.01533 0.02906 0.04100 0.05580 0.08067 0.08619 0.09306 0.09481 0.09544 0.11004 0.11961 0.12079 0.12337 0.12910 0.13090 0.13584 0.14458 0.14784 0.14983 0.15535 0.15735 0.17377 0.17528 0.17881 0.18164 0.18469 0.19099 0.19344 0.19815 0.20213 0.21060 0.21371 0.21729 0.22233 0.22508 0.23726 0.24170 0.24865 0.25702 0.25952 0.26184 0.26516 0.27389 0.28237 0.28413 0.29157 0.29629 0.30531 0.30719 0.31398 0.32270 0.32897 0.33432 0.34551 0.35102 0.35255 0.35315 0.36139 0.36431 0.36689 0.37466 0.38247 0.38892 0.39221 0.39725 0.40108 0.40439 0.41999 0.42666 0.43195 0.43845 0.44124 0.44879 0.45900 0.46711 0.47467 0.48703 0.49543 0.49753 0.51387 0.51853 0.52847 0.55025 0.55810 0.56509 0.57656 0.58863 0.59790 0.61893 0.62228 0.65101 0.66099 0.68380 0.69085 0.69543 0.71310 0.73068 0.74692 0.76115 0.77565 0.79803 0.80191 0.80832 0.84429 0.85026 0.85952 0.87955 0.88748 0.90139 0.91074 0.92884 0.93333 0.93849 0.95498 0.96752 0.97849 1.00352 1.00978 1.02086 1.02858 1.03353 1.03981 1.06285 1.06985 1.08592 1.09188 1.09909 1.10806 1.13046 1.13835 1.15420 1.17151 1.17529 1.19046 1.20114 1.21777 1.21989 1.24106 1.27335 1.29314 1.29579 1.32691 1.36320 1.39230 1.45247 1.52473 1.57986 1.67469 1.69244 1.75135 1.81649 22.25463 22.45897 22.46492 22.52633 22.54198 22.55521 22.58234 22.59986 22.62312 22.64219 22.65771 22.67325 22.67798 22.68939 22.70859 22.75987 41.44253 41.51321 41.51967 41.53691 41.57790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O C C C 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 H H H H -0.448799 -0.260233 -0.241107 -0.430229 -0.235974 -0.036473 -0.428618 -0.084103 -0.360523 -0.377331 -0.356309 -0.720007 -0.700832 0.152788 0.200517 0.168968 -0.366060 -0.320486 -0.217765 -0.218836 0.101075 0.212733 0.190959 0.239588 0.204842 0.180675 0.197222 0.251683 0.243437 0.192532 0.207435 0.233924 0.236713 0.217225 0.330201 0.215779 0.206925 0.209861 0.271789 0.273083 0.241086 0.240022 0.382623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.118598 -0.260233 -0.241107 -0.047606 -0.235974 0.176259 0.001929 0.120740 0.017373 0.117789 0.043658 -0.032145 -0.068267 0.152788 0.200517 0.168968 -0.094271 -0.047403 0.023321 0.021186 0.101075 0.00000 9.07196061e-01 6.97232960e-01 7.67773246e-01 2.44660991e+02 1.60330400e+00 1.63354818e+02 -5.25457386e+00 2.29123011e+01 1.67071594e+02 -17.6701 -6.2773 -0.0008 -0.0007 -0.0006 1.0540 9.8976 18.7044 28.5077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.2393 17.5656 28.3566 36.9377 43.1206 57.6999 73.1851 83.1509 106.7335 112.8042 122.8113 140.1387 147.0962 175.8582 210.7800 225.6451 232.4879 243.2500 257.8058 269.6407 303.3041 334.1321 342.9888 355.5732 371.5540 396.4385 407.3967 418.0715 481.3080 504.2813 516.9896 539.2823 592.2278 595.0131 603.9093 649.5910 675.3141 705.7629 719.3627 736.7718 757.4026 779.2144 790.7584 798.3512 822.1382 873.5655 889.1761 895.5734 900.8325 909.0125 935.8873 978.3947 998.4168 1000.2435 1006.1633 1022.7588 1033.0527 1037.2374 1065.9524 1072.1198 1082.2617 1092.7623 1108.4619 1113.1426 1141.2032 1151.9829 1161.9975 1178.8047 1209.2340 1233.1701 1239.4060 1243.0626 1268.4860 1272.0577 1278.0395 1292.5577 1293.9458 1312.1236 1315.3532 1338.3893 1348.4329 1359.4799 1368.9221 1379.5254 1382.0304 1386.7295 1401.7329 1428.6002 1456.6259 1461.0376 1463.3881 1465.4646 1474.6797 1477.2824 1478.0237 1483.7066 1485.7649 1578.1243 1602.1913 1616.6920 1644.4245 2948.6926 2954.0449 2966.8032 2969.4873 2970.1376 2978.6698 2997.9128 3000.3984 3024.9304 3026.2809 3057.6554 3067.3852 3069.3443 3096.9621 3099.7045 3103.5829 3140.2045 3155.6283 3169.3978 3181.5795 3524.6833 3548.8256 2.1038 5.2866 3.4911 3.9512 6.7226 3.3654 4.2460 4.0216 4.6212 3.0692 3.6226 5.5092 4.7435 4.4999 1.0970 1.4404 2.8117 4.2743 2.3331 3.8387 3.2878 2.9428 1.4783 4.3740 4.9348 4.2001 3.2891 3.0216 3.0962 2.8045 4.2120 4.9617 2.9205 1.5467 3.4671 5.3412 4.9707 3.6770 1.1559 5.3018 1.4278 2.9947 1.8598 4.7038 1.8569 2.3704 2.3524 2.1875 1.7668 1.8182 1.5644 1.4238 2.2507 3.9260 1.3777 1.7812 3.1133 2.6436 2.2818 2.7897 2.3602 1.6690 1.8574 1.8688 2.0495 2.4283 1.7660 1.0636 1.4718 1.3578 2.6774 1.2605 1.2305 1.2818 1.5499 1.1285 1.2224 2.5270 1.1856 1.3355 1.4413 1.4205 1.4356 1.2705 10.4132 1.2212 1.5304 2.1912 1.0720 1.0697 1.1079 1.0661 1.0774 1.0561 2.4483 1.0550 1.0759 7.2107 6.3260 9.7514 8.9084 1.0804 1.0606 1.0689 1.0679 1.0402 1.0701 1.0362 1.0945 1.0567 1.1011 1.0980 1.1007 1.0992 1.0997 1.1001 1.1080 1.0865 1.0912 1.0963 1.0981 1.0641 1.0658 0.0003 0.0010 0.0017 0.0032 0.0074 0.0066 0.0134 0.0164 0.0310 0.0230 0.0322 0.0637 0.0605 0.0820 0.0287 0.0432 0.0895 0.1490 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