Gaussian 09 GINC-KIMIK2151 CBGUSER 000155112 EM64L-G09RevD.01 31-Aug-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 248.14679999999987 0 1 AuxInfo=1/0/N:11,10,9,14,15,18,19,12,13,16,17,8,6,7,2,3,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/rA:41OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s6;s6s7;s7;s8s10;s2s7;s3s7;s2;s3;s4s14;s5s15;s4s16;s5s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15447.inp" -scrdir="/scratch/" chk=000155112.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155112 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 16 16 16 16 16 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 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 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 (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 R44 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 6 8 12 14 13 15 16 18 17 19 8 9 20 9 10 12 13 11 21 22 23 11 24 25 26 27 28 29 30 31 16 32 33 17 34 35 18 36 19 37 38 39 40 41 1.4416 1.4284 1.4045 1.4274 1.4047 1.4273 1.4334 1.4335 1.4334 1.4335 1.505 1.4981 1.0806 1.5468 1.5474 1.541 1.5404 1.4919 1.0809 1.0973 1.098 1.53 1.0989 1.097 1.0962 1.0962 1.0971 1.0957 1.0972 1.0958 1.4901 1.0966 1.0958 1.4902 1.0956 1.0963 1.5011 1.0813 1.5011 1.0796 1.0822 1.0822 1.082 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 12 13 1 1 8 8 9 9 9 9 10 10 12 1 1 6 6 11 6 6 6 7 7 22 7 7 7 11 11 24 8 8 8 10 10 26 2 2 2 7 7 28 3 3 3 7 7 30 2 2 2 16 16 32 3 3 3 17 17 34 4 4 14 14 18 5 5 15 15 19 4 4 16 16 38 5 5 17 17 40 2 3 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 14 15 9 20 9 20 20 10 12 13 12 13 13 11 21 11 21 21 7 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 14 36 18 36 36 15 37 19 37 37 38 39 38 39 39 40 41 40 41 41 112.1654 112.158 113.2752 117.2276 121.6687 119.8683 114.2008 109.7679 110.2284 108.841 111.0818 108.7818 108.0823 115.672 117.7574 120.5667 119.4159 113.644 113.2582 108.5438 108.2601 110.2764 110.1916 106.0296 113.4952 108.7132 111.1692 108.4381 108.9131 105.7911 113.3534 108.6937 109.4362 109.4706 109.3813 106.2589 107.5635 109.9998 109.7785 110.9302 111.6387 106.9422 107.5817 108.6701 112.5153 110.6498 110.5184 106.9155 109.517 109.8886 108.8826 108.1514 111.9274 108.453 109.5097 106.9232 110.7907 110.8381 111.374 107.2961 114.6075 118.8221 121.1803 114.5255 117.7516 113.7959 117.2436 120.3227 115.0566 119.4943 117.573 117.4547 118.7711 118.1374 114.9352 117.4152 117.6643 118.2054 118.8618 114.8052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 15 15 15 13 13 13 9 9 20 20 1 1 1 8 8 8 20 20 20 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 1 1 1 6 6 6 21 21 21 7 7 7 24 24 24 25 25 25 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 14 14 36 36 15 15 37 37 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 14 14 14 13 13 13 15 15 15 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 7 28 29 16 32 33 7 30 31 17 34 35 11 21 11 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 24 25 11 24 25 11 24 25 2 28 29 2 28 29 2 28 29 3 30 31 3 30 31 3 30 31 10 26 27 10 26 27 10 26 27 8 26 27 8 26 27 8 26 27 4 18 36 4 18 36 4 18 36 5 19 37 5 19 37 5 19 37 38 39 38 39 40 41 40 41 179.995 59.068 -58.3469 -160.0045 -41.3378 77.3141 160.0043 -80.1574 38.0414 -80.001 159.8478 43.2365 4.0333 154.2287 -151.4288 -1.2334 -85.5619 151.6159 36.9466 -19.9848 -142.807 102.5237 136.7597 13.9375 -100.7318 46.7997 168.6576 -74.6295 -75.8691 45.9888 162.7017 165.7552 -72.3869 44.326 -61.3081 59.4474 175.506 60.8541 -178.3905 -62.3319 179.7001 -59.5444 56.5141 -178.4383 -58.0976 61.0707 59.6675 -179.9918 -60.8236 -59.5981 60.7426 179.9108 60.0978 -58.4752 -176.7072 179.6686 61.0956 -57.1364 -59.6204 -178.1934 63.5747 51.3503 173.3139 -71.0389 -16.0935 105.8702 -138.4827 -167.8877 -45.924 69.7231 45.0764 -76.4528 167.4961 -75.834 162.6368 46.5857 169.4918 47.9625 -68.0885 -113.656 179.6654 28.6979 126.6058 59.9272 -91.0403 7.1959 -59.4826 149.5499 -146.4459 -80.3359 74.2272 -28.7167 37.3933 -168.0435 90.6621 156.772 -48.6648 -4.897 -151.9399 145.1753 -1.8676 152.6166 5.563 -0.8304 -147.8839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11314 LenP2D= 36317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.61D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00233 0.00293 0.00484 0.00583 0.00628 0.00746 0.00931 0.01399 0.01512 0.01997 0.02062 0.02185 0.02350 0.02485 0.03092 0.03167 0.03244 0.03436 0.03706 0.04207 0.04318 0.04474 0.04812 0.04906 0.05031 0.05385 0.05413 0.05521 0.05646 0.05857 0.05941 0.06062 0.06174 0.06220 0.07331 0.07610 0.08332 0.08520 0.08714 0.09380 0.11134 0.11399 0.11539 0.11605 0.11782 0.12881 0.13252 0.13553 0.13726 0.13858 0.14016 0.14064 0.14308 0.14366 0.15146 0.15419 0.15768 0.15898 0.15940 0.16007 0.16046 0.16097 0.16858 0.19150 0.19508 0.19781 0.21912 0.22004 0.22622 0.24032 0.24832 0.25461 0.26671 0.26892 0.27954 0.28428 0.28790 0.28834 0.29662 0.29977 0.30746 0.32086 0.32868 0.33269 0.33715 0.33827 0.33858 0.33910 0.34004 0.34015 0.34057 0.34068 0.34106 0.34124 0.34143 0.34181 0.34231 0.34281 0.34544 0.34611 0.34962 0.35096 0.35732 0.35740 0.35764 0.35771 0.35873 0.35906 0.36064 0.36573 0.39285 0.40183 0.41359 0.42494 0.44997 0.46896 RFO step: Lambda=-6.39045058D-09. 1 2 0.00064832 0.00000030 0.00000014 0.00000000 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 R44 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 A76 A77 A78 A79 A80 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 2.87657 2.86221 2.78168 2.76671 2.79486 2.77682 2.85648 2.85084 2.85949 2.85796 2.84151 2.88043 2.07593 2.94671 2.94099 2.92028 2.91868 2.86991 2.07819 2.09007 2.09200 2.92121 2.09219 2.08745 2.09384 2.09179 2.10046 2.09963 2.09749 2.09293 2.85043 2.10866 2.10048 2.87603 2.08504 2.09724 2.83063 2.07467 2.82722 2.07697 2.07522 2.07189 2.07372 2.07428 1.95821 1.98796 2.01498 1.95326 2.12306 2.05754 2.03056 1.92414 1.88753 1.91454 1.94680 1.88961 1.90108 2.02237 1.96861 2.10324 2.06385 2.02800 1.99473 1.91500 1.88311 1.90824 1.90515 1.85208 1.97008 1.89265 1.91097 1.90217 1.90074 1.88543 1.96702 1.89702 1.90386 1.92237 1.91356 1.85661 1.90041 1.91448 1.91402 1.90425 1.93449 1.89613 1.90553 1.89686 1.93085 1.91899 1.90941 1.90219 1.88350 1.91682 1.93309 1.92355 1.91609 1.89103 1.92950 1.85104 1.93680 1.92455 1.92528 1.89511 2.03400 1.97682 2.10739 2.01083 2.07388 2.01313 1.99003 2.11261 2.01757 2.06303 2.00084 2.01206 2.08499 2.08264 2.01872 2.00005 2.00189 2.09385 2.07864 2.02019 3.12807 1.04536 -1.03570 3.11331 -1.07257 1.01549 2.53350 -1.65650 0.43130 -1.41132 2.78565 0.73073 0.02215 2.70869 -2.70620 -0.01966 -1.44846 2.68437 0.67393 -0.24144 -2.39178 1.88096 2.49292 0.34257 -1.66787 0.73985 2.89385 -1.37038 -1.39280 0.76119 2.78016 2.81915 -1.31005 0.70892 -1.07300 1.03639 3.08976 1.02430 3.13369 -1.09613 3.11578 -1.05801 0.99535 3.08718 -1.10693 0.98030 0.96848 3.05756 -1.13840 -1.11623 0.97285 3.06008 0.98051 -1.09898 3.09580 3.08092 1.00142 -1.08698 -1.08234 3.12135 1.03295 0.89556 3.03158 -1.23411 -0.31977 1.81625 -2.44945 -3.01524 -0.87922 1.13827 0.84883 -1.27288 2.97302 -1.25513 2.90635 0.86906 2.97503 0.85332 -1.18397 -1.56498 -2.77830 0.81411 2.62513 1.41181 -1.27896 0.54349 -0.66982 2.92259 -2.88990 -1.68102 1.00951 -0.84859 0.36029 3.05082 1.24454 2.45342 -1.13924 0.02955 -2.63395 2.70445 0.04094 2.68048 0.00168 0.00128 -2.67752 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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-0.00006 -0.00006 0.00006 0.00009 0.00007 0.00010 0.00012 0.00010 0.00007 0.00009 0.00007 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00005 -0.00016 -0.00013 -0.00013 -0.00014 -0.00011 -0.00011 -0.00018 -0.00015 -0.00015 -0.00003 -0.00001 0.00002 -0.00005 -0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00003 0.00002 0.00003 0.00004 0.00002 -0.00003 -0.00004 -0.00001 -0.00005 -0.00006 -0.00003 -0.00003 -0.00005 -0.00001 0.00017 0.00019 0.00021 0.00015 0.00017 0.00020 0.00018 0.00020 0.00022 0.00025 0.00025 0.00016 0.00024 0.00025 0.00015 0.00026 0.00027 0.00017 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00006 0.00004 0.00001 2.87657 2.86219 2.78168 2.76670 2.79486 2.77685 2.85645 2.85081 2.85945 2.85794 2.84152 2.88041 2.07593 2.94672 2.94096 2.92027 2.91871 2.86989 2.07819 2.09008 2.09200 2.92122 2.09220 2.08746 2.09384 2.09180 2.10046 2.09964 2.09749 2.09292 2.85042 2.10867 2.10048 2.87598 2.08504 2.09724 2.83065 2.07468 2.82725 2.07697 2.07522 2.07189 2.07372 2.07428 1.95819 1.98796 2.01496 1.95327 2.12304 2.05754 2.03058 1.92413 1.88754 1.91451 1.94677 1.88964 1.90111 2.02237 1.96862 2.10323 2.06385 2.02801 1.99475 1.91502 1.88311 1.90824 1.90513 1.85208 1.97007 1.89266 1.91098 1.90218 1.90073 1.88541 1.96704 1.89702 1.90387 1.92235 1.91355 1.85659 1.90042 1.91449 1.91400 1.90427 1.93446 1.89613 1.90556 1.89684 1.93086 1.91896 1.90944 1.90216 1.88353 1.91683 1.93309 1.92352 1.91609 1.89102 1.92949 1.85104 1.93677 1.92456 1.92531 1.89511 2.03399 1.97681 2.10738 2.01088 2.07384 2.01316 1.99003 2.11259 2.01762 2.06296 2.00084 2.01205 2.08497 2.08260 2.01877 2.00003 2.00189 2.09383 2.07863 2.02023 3.12829 1.04554 -1.03551 3.11356 -1.07232 1.01572 2.53260 -1.65743 0.43034 -1.41131 2.78565 0.73076 0.02216 2.70870 -2.70620 -0.01966 -1.44849 2.68433 0.67388 -0.24149 -2.39185 1.88089 2.49288 0.34252 -1.66793 0.73992 2.89393 -1.37031 -1.39270 0.76131 2.78026 2.81921 -1.30996 0.70899 -1.07300 1.03641 3.08978 1.02428 3.13369 -1.09612 3.11581 -1.05796 0.99541 3.08702 -1.10706 0.98016 0.96834 3.05745 -1.13851 -1.11640 0.97270 3.05993 0.98048 -1.09900 3.09582 3.08087 1.00139 -1.08698 -1.08238 3.12132 1.03295 0.89558 3.03161 -1.23410 -0.31975 1.81628 -2.44943 -3.01521 -0.87918 1.13829 0.84880 -1.27293 2.97301 -1.25518 2.90628 0.86903 2.97500 0.85327 -1.18398 -1.56482 -2.77811 0.81432 2.62528 1.41199 -1.27877 0.54367 -0.66962 2.92281 -2.88965 -1.68077 1.00966 -0.84834 0.36054 3.05097 1.24480 2.45368 -1.13907 0.02954 -2.63395 2.70443 0.04094 2.68045 0.00162 0.00133 -2.67751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.003297 0.000648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.255179e-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 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 6 8 12 14 13 15 16 18 17 19 8 9 20 9 10 12 13 11 21 22 23 11 24 25 26 27 28 29 30 31 16 32 33 17 34 35 18 36 19 37 38 39 40 41 1.5222 1.5146 1.472 1.4641 1.479 1.4694 1.5116 1.5086 1.5132 1.5124 1.5037 1.5243 1.0985 1.5593 1.5563 1.5453 1.5445 1.5187 1.0997 1.106 1.107 1.5458 1.1071 1.1046 1.108 1.1069 1.1115 1.1111 1.1099 1.1075 1.5084 1.1159 1.1115 1.5219 1.1034 1.1098 1.4979 1.0979 1.4961 1.0991 1.0982 1.0964 1.0974 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 12 13 1 1 8 8 9 9 9 9 10 10 12 1 1 6 6 11 6 6 6 7 7 22 7 7 7 11 11 24 8 8 8 10 10 26 2 2 2 7 7 28 3 3 3 7 7 30 2 2 2 16 16 32 3 3 3 17 17 34 4 4 14 14 18 5 5 15 15 19 4 4 16 16 38 5 5 17 17 40 2 3 6 6 6 6 6 7 7 7 7 7 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 14 15 9 20 9 20 20 10 12 13 12 13 13 11 21 11 21 21 7 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 14 36 18 36 36 15 37 19 37 37 38 39 38 39 39 40 41 40 41 41 112.1973 113.9018 115.4496 111.9138 121.6422 117.8884 116.3426 110.2451 108.1475 109.6951 111.5433 108.2669 108.9236 115.8735 112.7933 120.5066 118.2501 116.196 114.2898 109.7214 107.8945 109.3343 109.157 106.1162 112.8774 108.4406 109.4904 108.9863 108.9047 108.027 112.7018 108.6911 109.0833 110.1435 109.6392 106.3761 108.8855 109.6918 109.6653 109.1053 110.8382 108.6404 109.1786 108.6823 110.6296 109.95 109.4013 108.9872 107.9164 109.8257 110.758 110.2111 109.7838 108.3481 110.552 106.0569 110.9702 110.2689 110.3103 108.582 116.5396 113.2632 120.7447 115.2122 118.8246 115.3436 114.0206 121.0434 115.598 118.2029 114.6397 115.2824 119.4612 119.3263 115.6644 114.5944 114.7 119.969 119.0974 115.7482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 12 12 12 15 15 15 13 13 13 9 9 20 20 1 1 1 8 8 8 20 20 20 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 10 10 10 13 13 13 9 9 9 10 10 10 12 12 12 1 1 1 6 6 6 21 21 21 7 7 7 24 24 24 25 25 25 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 14 14 36 36 15 15 37 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 12 12 12 14 14 14 13 13 13 15 15 15 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 7 28 29 16 32 33 7 30 31 17 34 35 11 21 11 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 11 24 25 11 24 25 11 24 25 2 28 29 2 28 29 2 28 29 3 30 31 3 30 31 3 30 31 10 26 27 10 26 27 10 26 27 8 26 27 8 26 27 8 26 27 4 18 36 4 18 36 4 18 36 5 19 37 5 19 37 5 19 37 38 39 38 39 40 41 40 179.2253 59.8948 -59.3411 178.3793 -61.4536 58.1834 145.1587 -94.9106 24.7118 -80.8626 159.6059 41.8678 1.269 155.1966 -155.0539 -1.1262 -82.9909 153.8033 38.6134 -13.8333 -137.0391 107.771 142.8338 19.628 -95.5618 42.3905 165.8052 -78.5168 -79.8015 43.6132 159.2912 161.5252 -75.0601 40.6178 -61.4783 59.3807 177.0301 58.688 179.5471 -62.8035 178.5211 -60.6198 57.0296 176.8823 -63.4223 56.1669 55.4898 175.1852 -65.2257 -63.955 55.7403 175.3295 56.1793 -62.9672 177.3762 176.5236 57.3771 -62.2795 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.14679999999987 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2.891195 2.767970 1.107140 2.174622 3.508420 2.730910 5.336342 5.191904 6.051552 5.777132 7.402020 6.980969 4.217646 3.924504 3.820908 2.731381 0.000000 4.089730 2.580254 4.107127 4.632956 6.432135 3.976439 2.188488 3.484552 3.512992 1.104632 2.171707 2.827353 2.715944 3.929548 4.943844 4.394634 5.061539 5.722579 6.247587 5.032167 4.367969 4.343111 3.896124 1.789668 0.000000 3.496720 3.050415 5.332366 4.509862 7.755564 3.224128 2.945454 2.147701 3.633378 2.190200 1.108011 2.844015 4.301304 3.845612 6.420266 4.635343 6.339191 5.587908 7.133687 4.016353 2.514021 4.339156 4.431426 3.086958 2.442806 0.000000 2.910165 4.357978 5.944203 5.811132 8.755202 3.442332 3.529207 2.151963 4.004078 2.182912 1.106929 4.113043 4.691428 5.406662 7.094685 6.032280 7.306880 7.056295 8.312623 4.356108 2.607856 4.982730 4.423137 2.441996 2.556576 1.773295 0.000000 4.990464 2.122472 2.510794 5.141536 4.535044 3.702708 2.178983 4.280027 2.764299 3.518832 4.099957 1.111514 2.705243 2.695926 3.380666 4.080012 3.151235 5.290678 3.535256 4.144492 4.983642 2.408292 3.639816 4.335337 3.807372 3.910628 5.171442 0.000000 4.066860 2.121806 3.908166 4.616851 6.159694 2.905229 2.200947 2.941265 2.728974 2.867836 2.766151 1.111078 3.492548 2.690941 4.970924 4.058708 4.763623 5.109725 5.232759 3.407008 3.445029 2.834758 3.800476 3.855826 3.270333 2.341196 3.836663 1.805387 0.000000 4.411445 3.932256 2.114475 6.903685 5.335115 4.093216 2.187991 4.639513 2.801400 2.724557 4.187241 3.486091 1.109945 5.319531 3.009399 6.076243 4.003801 7.565230 5.297097 4.984583 5.733825 3.342860 2.441143 2.472837 3.017760 4.801733 4.789244 3.737631 4.353275 0.000000 5.310822 2.562575 2.137337 5.343036 4.177066 4.736418 2.179118 5.011253 3.500594 2.756840 4.190836 2.736585 1.107530 3.854138 2.534413 4.405011 2.834366 5.902678 4.216868 5.638366 6.018925 3.864570 3.682359 3.110762 2.494513 4.405505 4.874202 3.024039 3.780286 1.805137 0.000000 7.007648 2.120576 4.358961 3.462543 4.256948 5.839236 4.116319 5.957088 5.124653 4.941186 5.358893 2.710278 4.409159 1.115857 4.510517 2.164099 3.396838 3.066053 3.381459 6.295930 6.463785 4.887396 6.011149 5.941636 4.700461 4.716417 6.277799 2.489503 3.080806 5.511523 4.072558 0.000000 6.370404 2.128985 5.283201 2.656141 5.963098 5.349347 4.122889 5.067523 5.089969 4.505382 4.421138 2.696718 4.933799 1.111528 5.799024 2.155383 4.932321 2.768488 5.124806 5.810444 5.350266 5.088847 6.097865 5.606624 4.291770 3.524284 5.237259 3.054825 2.471179 5.950149 4.672831 1.805963 0.000000 7.317008 5.059762 2.067241 7.898594 2.753571 6.346596 4.511090 7.312563 4.847303 5.826151 7.088858 4.686282 3.357874 5.745006 1.103355 6.533167 2.167283 7.837642 2.718554 6.793145 8.264337 4.388905 4.802371 6.033759 5.954339 7.295835 7.978756 3.978867 5.671646 3.763208 3.598558 5.194453 6.577286 0.000000 7.051325 4.557218 2.134985 7.215555 2.927182 6.350735 4.101394 7.036945 4.859195 5.050783 6.496896 4.542509 2.625958 5.479516 1.109811 5.983636 2.172671 7.389727 3.458701 7.049235 8.068085 4.800327 4.730256 5.155686 4.941457 6.761994 7.224871 4.222603 5.637388 2.851270 2.472443 5.221036 6.426144 1.797077 0.000000 7.894366 2.629637 5.341236 2.191137 4.647920 7.127954 4.925826 6.875005 6.373850 5.117701 5.745093 4.051539 4.859078 2.211641 5.180621 1.097871 4.054095 2.243827 4.635736 7.880071 7.476771 6.521153 7.059327 6.005190 4.337983 5.132897 6.325463 4.344207 4.609827 5.757793 3.986403 2.657357 3.105137 6.126495 5.372966 0.000000 7.107852 2.704681 2.781573 4.908109 2.202653 6.158912 3.734393 6.535163 4.910962 4.664438 5.794571 3.260380 2.968286 3.130010 2.229275 3.522855 1.099083 4.846670 2.236183 6.835845 7.390491 4.787574 5.347882 5.297907 4.304276 5.618237 6.622185 2.956250 4.283729 3.893376 2.342555 2.792745 4.182241 3.123611 2.622348 3.009187 0.000000 8.892517 4.185087 7.359136 2.205269 6.769575 7.950105 6.540191 7.540061 7.651142 6.768426 6.712449 5.174849 7.064026 2.829840 7.471094 2.251165 6.236715 1.098161 6.178101 8.405852 7.724446 7.619514 8.614409 7.846141 6.260402 5.726266 7.325649 5.383713 5.084331 8.085250 6.511821 3.146705 2.614205 8.236393 7.992484 3.177570 5.418321 0.000000 9.754930 4.649998 7.667129 2.211507 6.467042 8.930950 7.101201 8.507710 8.427394 7.218995 7.444446 5.942209 7.293446 3.554412 7.498847 2.248230 6.185080 1.096398 6.291083 9.541897 8.848593 8.483802 9.261005 8.204183 6.478107 6.568653 7.948922 6.176247 6.139540 8.241894 6.505408 3.872774 3.842273 8.328455 7.805781 2.564522 5.282202 1.857678 0.000000 8.573301 4.209817 4.199769 5.852782 2.207464 7.310354 5.413940 7.880919 6.179745 6.623610 7.448657 4.442612 4.990370 3.800355 3.581637 4.357359 2.254497 5.146001 1.097366 7.665469 8.552817 5.625434 6.780409 7.380418 6.452808 7.077058 8.422343 3.637055 5.150010 5.982550 4.717575 2.787532 4.583117 3.786656 4.390443 4.230340 2.563754 5.326461 5.515934 0.000000 8.408049 5.066589 3.560188 7.367253 2.208956 7.139139 5.437857 8.018151 5.850812 6.851591 7.817128 4.850197 4.784875 5.087076 2.835773 5.881460 2.245080 6.856179 1.097663 7.399943 8.777699 5.134824 6.228353 7.405567 6.895863 7.682322 8.828138 3.864354 5.636479 5.594052 4.823783 4.154750 5.827968 2.503696 3.770003 5.685697 3.165221 7.035557 7.294704 1.858930 0.000000 0.3895757 0.2569806 0.1693689 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= 225 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11246 LenP2D= 35906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.69D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.164424064970 -921.232928677158 -0.068504612188 -921.401121645268 -0.168192968110 -921.411344927235 -0.010223281967 -921.419372003171 -0.008027075936 -921.419723991437 -0.000351988266 -921.419736722011 -0.000012730573 -921.419739813198 -0.000003091187 -921.419906128845 -0.000166315647 -921.419906599077 -0.000000470232 -921.419906560368 0.000000038709 -921.419906715472 -0.000000155103 -921.419906718111 -0.000000002639 -921.419906718230 -0.000000000119 -921.419906718209 0.000000000021 -921.419906718210 -0.000000000001 -921.419906718 16 9.188936947491e+02 -5.294683371552e+03 1.884246154385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384677192. IVT= 187112 IEndB= 187112 NGot= 2818572288 MDV= 2440383917 LenX= 2440383917 LenY= 2440328720 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41011669e-01 -2.85416123e-01 -1.01092804e+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 8 8 8 8 8 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 0.057908417 0.023014998 0.024174927 -0.018187452 -0.003948618 0.029518696 0.000783250 0.014408767 -0.029152195 0.007037828 -0.046208046 0.042288688 -0.052753552 0.034242883 0.016981068 -0.021348320 -0.000277641 -0.011452165 0.000200923 0.002810246 0.005350142 -0.023715812 -0.017596056 -0.008269341 -0.011073702 -0.000349931 -0.004838153 0.000609931 0.003823787 0.005038189 -0.009331443 -0.004845017 0.004512065 0.022942302 0.012021044 -0.007096265 0.019993570 -0.019060938 0.014396330 -0.002887706 0.002322011 -0.009654696 0.000340637 0.012324111 -0.005895955 0.000778927 0.015236940 -0.013733744 0.015366793 -0.007329032 -0.001545474 -0.010268248 0.019289207 -0.020931271 0.020679943 -0.020092172 -0.011883612 0.010138427 -0.001430288 -0.010666505 0.011106662 -0.006493988 -0.008590944 -0.005613458 0.002911088 -0.002824337 0.001693448 0.003351649 0.004307527 0.003455122 0.005556966 0.002012164 -0.005988472 -0.001995192 0.000438350 -0.003708769 -0.006350300 -0.002927250 0.004389511 -0.003241810 0.005122934 -0.002260915 0.009004179 -0.005520904 0.009772276 -0.006246318 -0.005349233 0.009653977 0.003003158 0.007714417 -0.005674797 -0.006767166 0.002562250 0.000487788 0.006195742 -0.011791222 -0.001413205 -0.010794193 -0.003521010 -0.003304849 0.002760855 -0.004470157 0.000328787 0.003799956 0.009796996 -0.000914307 0.005690887 0.011636003 -0.004842066 -0.009781265 0.008045207 0.001518648 -0.007209010 -0.009489874 -0.010295820 0.000071662 0.004439952 -0.008179734 -0.008451355 -0.000141904 0.002575461 0.006628203 -0.008589694 0.057908417 0.013980760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.457275370905 -921.457299471694 -0.000024100789 -921.457298928566 0.000000543128 -921.457299871688 -0.000000943122 -921.457299883498 -0.000000011810 -921.457299894248 -0.000000010750 -921.457299894749 -0.000000000501 -921.457299894737 0.000000000012 -921.457299895 8 9.171653625755e+02 -5.222874570989e+03 1.849642051295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384677192. IVT= 187112 IEndB= 187112 NGot= 2818572288 MDV= 2440383917 LenX= 2440383917 LenY= 2440328720 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780946 -18.780671 -18.776127 -18.769839 -18.759547 -9.967786 -9.964107 -9.960836 -9.960736 -9.956875 -9.955155 -9.949855 -9.949592 -9.946804 -9.943786 -9.922520 -9.901016 -9.900633 -9.893689 -0.971338 -0.968122 -0.949437 -0.945441 -0.935373 -0.763835 -0.697121 -0.690020 -0.675626 -0.648616 -0.620535 -0.610517 -0.598276 -0.594573 -0.554488 -0.546928 -0.541684 -0.521748 -0.471524 -0.467635 -0.464578 -0.460119 -0.447073 -0.442134 -0.433966 -0.429614 -0.423749 -0.409967 -0.402902 -0.394438 -0.382101 -0.379506 -0.362977 -0.360002 -0.354454 -0.346575 -0.341180 -0.338978 -0.332829 -0.328561 -0.316403 -0.296814 -0.292842 -0.290873 -0.286356 -0.279600 -0.274714 -0.262229 -0.250136 -0.229958 -0.222822 -0.217910 -0.207272 -0.204444 0.002893 0.019607 0.022046 0.026040 0.036838 0.045450 0.049414 0.064975 0.071249 0.077442 0.089308 0.095001 0.099345 0.107074 0.107542 0.113227 0.115088 0.121388 0.123544 0.128769 0.134733 0.139835 0.147635 0.151165 0.154337 0.160373 0.166621 0.175514 0.176299 0.182802 0.184544 0.192555 0.193996 0.207681 0.208439 0.214220 0.218897 0.222583 0.228822 0.242371 0.244990 0.255787 0.269245 0.273221 0.282941 0.286564 0.295904 0.300952 0.303610 0.308974 0.314698 0.320794 0.323674 0.330761 0.337076 0.338301 0.347072 0.353018 0.353776 0.358073 0.363134 0.364342 0.380255 0.392238 0.393890 0.398880 0.402835 0.408085 0.419715 0.427428 0.437626 0.448231 0.450988 0.457369 0.470970 0.478769 0.492026 0.515087 0.528039 0.545442 0.561079 0.576079 0.596790 0.610036 0.631738 0.653261 0.661235 0.676243 0.693221 0.736570 0.756813 0.769542 0.791906 0.807369 0.814613 0.831235 0.838624 0.848526 0.867395 0.877125 0.882716 0.895149 0.910406 0.921911 0.939261 0.942424 0.979471 0.988635 0.992978 1.003569 1.007402 1.028694 1.055891 1.063968 1.075318 1.080723 1.099014 1.118137 1.120852 1.136612 1.141755 1.157971 1.163294 1.173848 1.185225 1.192895 1.215719 1.239423 1.249678 1.264377 1.290953 1.310388 1.349335 1.357517 1.391743 1.424269 1.482749 1.597993 1.630841 1.662933 1.735390 1.801149 22.382852 22.396297 22.425092 22.514042 22.538197 22.547907 22.577218 22.593667 22.609831 22.627322 22.642285 22.667551 22.679106 22.702768 41.464447 41.484095 41.507995 41.529062 41.540228 29.118510 29.118650 29.117691 29.118198 29.118301 15.956954 15.958135 15.957631 15.956921 15.957565 15.958338 15.958032 15.957342 15.957703 15.957735 15.958146 15.955988 15.956843 15.957092 2.295358 2.304969 2.276480 2.468027 2.498059 1.455984 1.560345 1.682469 1.658122 1.819178 1.784978 1.812858 1.644338 1.648007 1.599088 1.461172 1.460201 1.504178 1.235564 1.417126 1.160820 1.139367 1.278173 1.342087 1.329302 1.220502 1.622718 1.393336 1.271872 1.271250 1.290563 1.393604 1.317490 1.344349 1.351938 1.296728 1.389333 1.643519 1.727415 1.299543 1.717363 1.558459 1.737002 1.987064 1.764503 1.542916 1.708831 1.926925 1.697224 2.188950 2.265729 2.222056 2.291880 2.307595 2.035047 2.113679 2.086914 2.003223 1.978204 1.861519 1.697135 1.456662 1.496404 1.438969 1.498523 1.280975 1.396820 1.368699 1.451453 1.393371 1.615210 1.347063 1.412949 1.366394 1.386201 1.415756 1.257772 1.462027 1.536287 1.462733 1.462402 1.371267 1.356927 1.508672 1.391621 1.378220 1.517018 1.456462 1.360267 1.459207 1.306500 1.122673 1.565527 1.498482 1.504278 1.608153 1.684578 1.650975 1.839401 1.858531 1.472244 1.520746 1.454828 1.456277 1.663828 1.774252 1.600326 1.809298 1.813492 1.923493 1.813929 1.766920 1.888126 1.870789 1.621686 2.080351 1.609931 2.100608 2.231278 2.366829 2.450439 1.907822 2.530296 2.517134 2.213152 1.836151 1.777154 1.815211 2.014770 1.761946 2.401850 1.965499 2.007356 1.926747 2.106195 1.929988 2.202919 1.924577 2.121124 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1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13274 0.85895 0.97613 0.96805 1.09931 1.03609 1.17007 0.36697 0.29986 0.40105 1.13237 0.85938 0.93987 0.93244 1.06869 1.22729 1.11686 0.26147 0.37330 0.38036 1.13238 0.85940 0.94164 0.91942 1.06601 1.17814 1.16560 0.27766 0.35441 0.38554 1.13277 0.85892 0.98120 0.96283 1.09937 0.98035 1.21785 0.35881 0.28354 0.41208 1.13276 0.85891 0.97913 0.96923 1.02090 1.28996 0.98702 0.32928 0.46148 0.27548 1.17444 0.81405 0.75789 0.56625 0.80004 0.89163 0.86277 0.09617 0.02505 0.11553 1.17435 0.81391 0.72548 0.51053 0.85805 0.86478 0.85832 -0.03872 -0.05050 -0.06886 1.17444 0.81407 0.76050 0.55961 0.81592 0.85279 0.88573 0.10333 0.04141 0.07791 1.17425 0.81414 0.72271 0.66432 0.87413 0.89006 0.91575 0.11261 0.14038 0.19233 1.17426 0.81419 0.71887 0.66845 0.91329 0.87045 0.88343 0.16739 0.10523 0.15888 1.17426 0.81419 0.72473 0.64512 0.89218 0.89443 0.89001 0.14570 0.14743 0.13395 1.17442 0.81404 0.74046 0.66150 0.81917 0.90352 0.86032 0.09216 0.16670 0.13670 1.17443 0.81403 0.74111 0.67207 0.92803 0.82542 0.82703 0.18511 0.10745 0.11680 1.17440 0.81414 0.74817 0.60878 0.82920 0.90467 0.86397 0.07393 0.11492 0.10868 1.17442 0.81413 0.75013 0.61569 0.73900 0.89496 0.95711 0.04110 0.13593 0.19862 1.17442 0.81404 0.76500 0.51780 0.87522 0.78573 0.90539 0.06964 0.02264 0.12779 1.17444 0.81404 0.77063 0.49973 0.75411 0.92343 0.88315 -0.00042 0.12579 0.06840 1.17439 0.81426 0.76342 0.60639 0.84536 0.86177 0.89071 0.13326 0.11359 0.15861 1.17441 0.81425 0.76507 0.60078 0.84493 0.93722 0.81236 0.13323 0.20971 0.07098 0.51752 0.26529 0.51725 0.26152 0.51080 0.26617 0.50855 0.24685 0.51176 0.26694 0.51144 0.25761 0.51111 0.26412 0.51075 0.26468 0.51189 0.26958 0.51681 0.27431 0.51532 0.26989 0.51477 0.26509 0.51055 0.31213 0.51084 0.27907 0.51375 0.26655 0.51301 0.27988 0.51339 0.23728 0.51547 0.23118 0.51323 0.27198 0.51291 0.25936 0.51455 0.27248 0.51315 0.26379 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 O O O O O 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 -0.309232 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Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:11,10,9,14,15,18,19,12,13,16,17,8,6,7,2,3,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/rA:41OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s6;s6s7;s7;s8s10;s2s7;s3s7;s2;s3;s4s14;s5s15;s4s16;s5s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14779.inp" -scrdir="/scratch/" chk=000155112-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 000155112 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 16 16 16 16 16 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 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 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 (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| 0.000593 0.000107 0.081908 0.027019 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.170622e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.6098958976 234 544 234 73 73 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 41 41 41 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 0 248.14679999999987 AuxInfo=1/0/N:11,10,9,14,15,18,19,12,13,16,17,8,6,7,2,3,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/rA:41OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s6;s6s7;s7;s8s10;s2s7;s3s7;s2;s3;s4s14;s5s15;s4s16;s5s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382141 0.000000 5.323902 3.568529 0.000000 7.842110 3.268999 6.734970 0.000000 8.902294 4.836273 3.823586 6.701973 0.000000 1.522217 4.508952 4.396073 7.199477 7.859621 0.000000 3.374007 2.455088 2.464485 5.559073 5.607568 2.590425 0.000000 1.514616 4.401885 5.270392 6.562292 8.476568 1.503663 2.975691 0.000000 2.575772 3.813693 2.890721 6.894788 6.485767 1.524256 1.559334 2.643701 0.000000 3.027997 2.911338 3.820723 5.367095 6.713048 2.913878 1.556305 2.551099 2.555999 0.000000 2.570614 3.510893 5.046415 5.405835 7.893471 2.624101 2.585004 1.518691 3.074407 1.545835 0.000000 4.343219 1.472001 2.929231 4.558992 5.178356 3.237374 1.545347 3.477313 2.514100 2.564460 3.064444 0.000000 4.536121 2.941333 1.478975 6.037519 4.604776 3.899252 1.544501 4.429289 2.537781 2.512852 3.915716 2.514296 0.000000 6.515812 1.464081 4.590703 2.568582 4.956547 5.507512 3.783715 5.364057 4.950384 4.282560 4.578628 2.436949 4.271759 0.000000 6.751973 4.117031 1.469427 6.941182 2.564667 5.846414 3.716854 6.639036 4.352341 4.926868 6.241723 3.912231 2.471368 4.914448 0.000000 7.607681 2.403637 5.572205 1.511583 5.229422 6.770938 4.853286 6.444928 6.198746 5.051746 5.405906 3.741574 5.109421 1.508380 5.628174 0.000000 7.394508 3.551324 2.458794 5.938642 1.513178 6.366174 4.096773 6.971871 5.002415 5.249223 6.421726 3.737639 3.165825 3.955476 1.521929 4.510449 0.000000 8.775564 3.791276 6.986433 1.508599 6.269514 7.922766 6.232482 7.494001 7.497764 6.371636 6.498689 5.007249 6.588359 2.613236 6.996735 1.497902 5.762217 0.000000 8.248698 4.313159 3.437495 6.407420 1.512364 7.037883 5.069900 7.736549 5.762469 6.355815 7.344099 4.383967 4.403255 4.272783 2.627352 4.905589 1.496100 5.899563 0.000000 2.184513 5.257710 4.988693 7.894158 8.391064 1.098535 3.501212 2.238988 2.239680 3.991700 3.568487 3.889445 4.752793 6.080700 6.433420 7.439281 6.941038 8.502945 7.426663 0.000000 2.189534 5.089071 6.250850 6.877954 9.338519 2.244060 3.978571 1.099732 3.588691 3.544477 2.233917 4.212640 5.475557 5.844456 7.614195 6.917732 7.851422 7.802711 8.507022 2.538103 0.000000 3.471608 4.024771 2.678894 7.165284 6.103879 2.164350 2.190159 3.448155 1.106019 3.499646 3.978444 2.611374 2.899020 4.947262 4.086952 6.309122 4.692440 7.556149 5.204648 2.410450 4.235276 0.000000 2.660681 4.613857 2.968067 7.732311 6.770267 2.141463 2.188612 3.257536 1.107041 2.945327 3.676059 3.449892 2.620775 5.856131 4.393125 7.015301 5.333673 8.380582 6.210954 2.794876 4.242627 1.768778 0.000000 2.812477 3.921158 4.073735 6.362586 7.219023 3.127425 2.176676 2.891196 2.767970 1.107140 2.174622 3.508420 2.730910 5.336343 5.191903 6.051552 5.777133 7.402020 6.980969 4.217646 3.924504 3.820908 2.731382 0.000000 4.089730 2.580254 4.107128 4.632956 6.432136 3.976438 2.188488 3.484553 3.512993 1.104633 2.171706 2.827353 2.715944 3.929549 4.943844 4.394634 5.061540 5.722579 6.247587 5.032167 4.367969 4.343112 3.896124 1.789668 0.000000 3.496720 3.050414 5.332366 4.509862 7.755564 3.224128 2.945454 2.147701 3.633379 2.190200 1.108011 2.844015 4.301303 3.845612 6.420266 4.635342 6.339192 5.587908 7.133687 4.016352 2.514022 4.339156 4.431426 3.086957 2.442806 0.000000 2.910165 4.357978 5.944204 5.811132 8.755203 3.442332 3.529207 2.151964 4.004079 2.182913 1.106930 4.113044 4.691428 5.406663 7.094685 6.032280 7.306880 7.056295 8.312623 4.356108 2.607856 4.982730 4.423137 2.441996 2.556575 1.773295 0.000000 4.990464 2.122473 2.510793 5.141536 4.535044 3.702708 2.178984 4.280026 2.764299 3.518831 4.099957 1.111514 2.705243 2.695926 3.380666 4.080012 3.151236 5.290678 3.535256 4.144491 4.983642 2.408292 3.639816 4.335338 3.807373 3.910627 5.171442 0.000000 4.066860 2.121806 3.908166 4.616851 6.159694 2.905229 2.200947 2.941265 2.728974 2.867836 2.766150 1.111079 3.492547 2.690942 4.970924 4.058708 4.763623 5.109726 5.232760 3.407008 3.445029 2.834757 3.800476 3.855826 3.270334 2.341195 3.836663 1.805387 0.000000 4.411445 3.932256 2.114475 6.903685 5.335115 4.093216 2.187991 4.639513 2.801400 2.724557 4.187241 3.486091 1.109945 5.319531 3.009398 6.076243 4.003801 7.565230 5.297097 4.984583 5.733825 3.342860 2.441143 2.472837 3.017760 4.801733 4.789244 3.737631 4.353275 0.000000 5.310822 2.562576 2.137337 5.343036 4.177067 4.736417 2.179118 5.011253 3.500594 2.756840 4.190836 2.736585 1.107529 3.854139 2.534413 4.405012 2.834367 5.902678 4.216868 5.638366 6.018926 3.864570 3.682359 3.110762 2.494513 4.405504 4.874202 3.024040 3.780287 1.805136 0.000000 7.007649 2.120576 4.358960 3.462542 4.256948 5.839236 4.116319 5.957088 5.124653 4.941186 5.358893 2.710278 4.409158 1.115856 4.510516 2.164099 3.396838 3.066052 3.381459 6.295931 6.463786 4.887396 6.011149 5.941636 4.700461 4.716417 6.277799 2.489504 3.080807 5.511523 4.072558 0.000000 6.370404 2.128985 5.283201 2.656140 5.963098 5.349346 4.122889 5.067523 5.089969 4.505382 4.421138 2.696718 4.933799 1.111528 5.799024 2.155382 4.932322 2.768487 5.124807 5.810445 5.350267 5.088847 6.097865 5.606624 4.291770 3.524283 5.237259 3.054825 2.471180 5.950149 4.672831 1.805964 0.000000 7.317009 5.059763 2.067241 7.898594 2.753571 6.346596 4.511090 7.312563 4.847303 5.826151 7.088858 4.686282 3.357874 5.745006 1.103355 6.533167 2.167283 7.837642 2.718554 6.793146 8.264338 4.388905 4.802371 6.033760 5.954340 7.295834 7.978756 3.978868 5.671647 3.763208 3.598558 5.194453 6.577286 0.000000 7.051326 4.557218 2.134985 7.215554 2.927182 6.350735 4.101393 7.036945 4.859196 5.050783 6.496895 4.542508 2.625959 5.479516 1.109811 5.983636 2.172671 7.389726 3.458700 7.049236 8.068085 4.800327 4.730256 5.155686 4.941457 6.761994 7.224871 4.222604 5.637388 2.851270 2.472443 5.221036 6.426144 1.797077 0.000000 7.894366 2.629636 5.341236 2.191136 4.647921 7.127954 4.925825 6.875005 6.373850 5.117701 5.745092 4.051538 4.859078 2.211641 5.180621 1.097871 4.054095 2.243826 4.635736 7.880071 7.476771 6.521153 7.059327 6.005190 4.337983 5.132896 6.325462 4.344207 4.609828 5.757793 3.986404 2.657357 3.105136 6.126495 5.372966 0.000000 7.107852 2.704681 2.781572 4.908108 2.202653 6.158912 3.734393 6.535163 4.910962 4.664438 5.794570 3.260379 2.968286 3.130010 2.229275 3.522855 1.099084 4.846670 2.236183 6.835845 7.390492 4.787574 5.347882 5.297907 4.304276 5.618236 6.622185 2.956251 4.283730 3.893376 2.342555 2.792745 4.182241 3.123611 2.622347 3.009188 0.000000 8.892517 4.185087 7.359135 2.205268 6.769574 7.950105 6.540190 7.540061 7.651142 6.768426 6.712448 5.174849 7.064025 2.829839 7.471094 2.251165 6.236715 1.098162 6.178101 8.405852 7.724446 7.619514 8.614409 7.846140 6.260402 5.726266 7.325649 5.383712 5.084331 8.085250 6.511822 3.146705 2.614204 8.236393 7.992483 3.177570 5.418321 0.000000 9.754930 4.649999 7.667129 2.211507 6.467042 8.930950 7.101202 8.507710 8.427394 7.218995 7.444446 5.942209 7.293446 3.554412 7.498847 2.248231 6.185080 1.096398 6.291083 9.541897 8.848594 8.483802 9.261005 8.204184 6.478108 6.568653 7.948923 6.176248 6.139541 8.241894 6.505409 3.872774 3.842273 8.328455 7.805781 2.564523 5.282203 1.857678 0.000000 8.573301 4.209817 4.199768 5.852781 2.207463 7.310353 5.413940 7.880918 6.179745 6.623610 7.448656 4.442612 4.990370 3.800354 3.581637 4.357359 2.254497 5.146001 1.097366 7.665469 8.552817 5.625434 6.780408 7.380418 6.452809 7.077057 8.422343 3.637055 5.150010 5.982549 4.717575 2.787532 4.583117 3.786656 4.390442 4.230341 2.563754 5.326461 5.515935 0.000000 8.408050 5.066589 3.560188 7.367252 2.208956 7.139140 5.437857 8.018152 5.850812 6.851591 7.817127 4.850197 4.784875 5.087076 2.835773 5.881460 2.245080 6.856179 1.097663 7.399944 8.777700 5.134824 6.228353 7.405567 6.895863 7.682322 8.828138 3.864354 5.636479 5.594051 4.823783 4.154750 5.827968 2.503696 3.770002 5.685697 3.165221 7.035557 7.294704 1.858929 0.000000 C14H22O5 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 0 248.14679999999987 AuxInfo=1/0/N:11,10,9,14,15,18,19,12,13,16,17,8,6,7,2,3,4,5,1/E:(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)/rA:41OOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1s6;s6s7;s7;s8s10;s2s7;s3s7;s2;s3;s4s14;s5s15;s4s16;s5s17;s6;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3895758 0.2569806 0.1693689 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= 12561 NPrTT= 63300 LenC2= 11246 LenP2D= 35906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.69D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 226 226 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -921.225332599966 -921.273311741436 -0.047979141470 -921.423082236997 -0.149770495561 -921.433944869502 -0.010862632505 -921.456301418831 -0.022356549329 -921.457115728799 -0.000814309968 -921.457140788300 -0.000025059501 -921.457147240629 -0.000006452329 -921.457343070885 -0.000195830256 -921.457343790140 -0.000000719256 -921.457343684390 0.000000105750 -921.457344151494 -0.000000467103 -921.457344159324 -0.000000007831 -921.457344159712 -0.000000000387 -921.457344159798 -0.000000000086 -921.457344159795 0.000000000004 -921.457344160 16 9.171651665976e+02 -5.222874662385e+03 1.849642255730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502061. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.57D+02 2.32D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 6.85D+01 1.49D+00. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.61D-01 4.94D-02. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.18D-04 8.30D-04. 67 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 8.69D-09 5.74D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 5.75D-13 6.71D-08. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.06D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.884 -0.049 163.843 -5.592 -0.652 134.913 266.566 1.120 256.825 -15.225 -4.529 243.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3615.200S 2017-08-31T23:11:59.000+02:00 -18.78095 -18.78067 -18.77613 -18.76983 -18.75953 -9.96778 -9.96411 -9.96083 -9.96074 -9.95687 -9.95515 -9.94985 -9.94960 -9.94681 -9.94379 -9.92252 -9.90102 -9.90065 -9.89369 -0.97134 -0.96812 -0.94943 -0.94544 -0.93537 -0.76384 -0.69713 -0.69002 -0.67562 -0.64861 -0.62053 -0.61051 -0.59828 -0.59457 -0.55448 -0.54693 -0.54168 -0.52175 -0.47153 -0.46763 -0.46458 -0.46013 -0.44707 -0.44213 -0.43396 -0.42961 -0.42375 -0.40997 -0.40291 -0.39444 -0.38210 -0.37951 -0.36298 -0.36000 -0.35445 -0.34657 -0.34118 -0.33898 -0.33283 -0.32856 -0.31640 -0.29681 -0.29284 -0.29087 -0.28635 -0.27960 -0.27471 -0.26223 -0.25013 -0.22996 -0.22282 -0.21791 -0.20727 -0.20443 0.00289 0.01961 0.02206 0.02604 0.03684 0.04545 0.04942 0.06498 0.07125 0.07744 0.08929 0.09500 0.09934 0.10708 0.10755 0.11323 0.11509 0.12139 0.12354 0.12877 0.13473 0.13983 0.14763 0.15117 0.15433 0.16037 0.16662 0.17551 0.17630 0.18280 0.18455 0.19256 0.19400 0.20768 0.20844 0.21421 0.21889 0.22258 0.22882 0.24237 0.24499 0.25579 0.26925 0.27322 0.28294 0.28657 0.29592 0.30096 0.30362 0.30897 0.31470 0.32081 0.32366 0.33076 0.33708 0.33830 0.34707 0.35300 0.35379 0.35808 0.36314 0.36434 0.38025 0.39223 0.39389 0.39887 0.40284 0.40809 0.41971 0.42742 0.43761 0.44823 0.45099 0.45736 0.47096 0.47874 0.49200 0.51508 0.52804 0.54538 0.56107 0.57612 0.59676 0.61003 0.63175 0.65321 0.66123 0.67624 0.69322 0.73659 0.75681 0.76955 0.79190 0.80736 0.81462 0.83123 0.83863 0.84855 0.86741 0.87712 0.88271 0.89515 0.91041 0.92192 0.93927 0.94242 0.97947 0.98863 0.99297 1.00357 1.00739 1.02870 1.05589 1.06397 1.07531 1.08073 1.09901 1.11814 1.12085 1.13661 1.14176 1.15797 1.16329 1.17385 1.18523 1.19290 1.21572 1.23942 1.24966 1.26440 1.29095 1.31038 1.34933 1.35752 1.39174 1.42426 1.48274 1.59800 1.63084 1.66294 1.73541 1.80115 22.38285 22.39630 22.42509 22.51404 22.53820 22.54791 22.57722 22.59367 22.60983 22.62732 22.64228 22.66755 22.67910 22.70277 41.46445 41.48410 41.50801 41.52907 41.54022 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 O O O O O 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 -0.309253 -0.292048 -0.280135 -0.287741 -0.304160 -0.103689 0.352630 -0.085783 -0.500618 -0.474395 -0.462105 -0.368919 -0.391774 -0.240886 -0.321063 -0.057568 -0.013389 -0.361789 -0.362927 0.217150 0.221242 0.223015 0.244587 0.221320 0.230971 0.224815 0.224623 0.218564 0.208866 0.214796 0.220184 0.177343 0.210091 0.219710 0.207094 0.249319 0.253383 0.214784 0.227735 0.212972 0.223051 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 C C C C C C C C C C C C C C -0.309253 -0.292048 -0.280135 -0.287741 -0.304160 0.113460 0.352630 0.135459 -0.033016 -0.022104 -0.012668 0.058511 0.043206 0.146548 0.105740 0.191751 0.239994 0.080729 0.073095 0.00000 -8.28683382e-01 2.85721269e-01 1.30644947e+00 1.78884402e+02 -4.94231423e-02 1.63843452e+02 -5.59168945e+00 -6.51849651e-01 1.34912645e+02 -2.4528 -0.0007 -0.0006 -0.0003 10.9318 13.2513 21.4053 31.5859 42.1586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0723 30.9776 41.7795 46.1791 64.3250 69.3374 83.0797 98.2849 114.0492 141.5317 154.5076 204.4536 217.5400 240.5948 243.6494 255.6038 312.9591 327.6852 343.1470 379.1605 387.6927 393.5198 410.8376 446.2494 452.4603 501.7386 548.2411 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