Gaussian 09 GINC-KIMIK2073 CBGUSER 000279474 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:17,18,14,19,11,8,9,13,6,16,5,10,7,15,12,4,3,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41OO1O1CCCC3CCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s5;s6;s8s10;s1s2s4;s7;s5;s3s9s13;s10;s16;s16;s1;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1180.inp" -scrdir="/scratch/" chk=000279474.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279474 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 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 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 19 12 19 12 15 5 6 7 12 9 14 20 10 21 22 8 13 11 23 24 15 25 26 11 16 27 28 15 29 30 31 32 17 18 33 34 35 36 37 38 39 40 41 1.3818 1.4527 1.2057 1.2127 1.5639 1.5453 1.5243 1.5372 1.5368 1.5294 1.1216 1.5062 1.1117 1.1136 1.4997 1.342 1.5335 1.1126 1.1106 1.5174 1.1104 1.1098 1.5049 1.3487 1.1159 1.1103 1.4785 1.0916 1.0955 1.0974 1.0975 1.4983 1.498 1.098 1.1002 1.0988 1.0975 1.0999 1.0995 1.0955 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 6 6 7 4 4 4 9 9 14 4 4 4 10 10 21 4 4 8 7 7 7 11 11 23 5 5 5 15 15 25 6 6 11 8 8 8 10 10 27 1 1 2 7 7 15 5 5 5 30 30 31 3 3 9 10 10 17 16 16 16 33 33 34 16 16 16 36 36 37 1 1 1 39 39 40 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 7 12 7 12 12 9 14 20 14 20 20 10 21 22 21 22 22 8 13 13 11 23 24 23 24 24 15 25 26 25 26 26 11 16 16 10 27 28 27 28 28 2 4 4 15 29 29 30 31 32 31 32 32 9 13 13 17 18 18 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.6616 111.4101 110.381 108.7975 110.938 106.9512 108.2269 109.1993 112.3672 107.7179 110.5836 108.3801 108.4714 113.2879 109.325 108.9188 108.388 110.7449 105.9046 116.499 121.2927 122.1966 112.584 108.6285 110.5938 109.8532 109.3538 105.5877 113.0939 110.7817 110.4834 108.4831 109.2224 104.3935 115.4619 122.0847 122.4532 112.7746 109.3023 109.2986 108.6391 110.8257 105.748 121.2128 108.975 129.8108 123.4764 122.3545 114.169 112.06 110.9763 112.0192 107.0268 107.6292 106.8411 120.9481 122.2443 116.807 122.8447 122.5582 114.597 111.8024 112.523 110.7155 106.7984 107.3073 107.4181 112.0541 112.4683 110.5836 106.93 107.3664 107.1554 110.3196 108.6695 102.7725 110.6715 112.0474 112.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 19 19 12 12 12 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 6 6 12 12 5 5 6 6 7 7 4 4 4 14 14 14 20 20 20 4 4 4 9 9 9 20 20 20 4 4 21 21 22 22 4 4 4 13 13 13 4 4 8 8 7 7 7 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 16 16 16 6 6 11 11 7 7 29 29 10 10 10 18 18 18 10 10 10 17 17 17 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 12 12 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 2 4 39 40 41 9 14 20 9 14 20 9 14 20 10 21 22 10 21 22 10 21 22 8 13 8 13 8 13 1 2 1 2 1 2 15 25 26 15 25 26 15 25 26 30 31 32 30 31 32 30 31 32 11 16 11 16 11 16 11 23 24 11 23 24 15 29 15 29 10 27 28 10 27 28 10 27 28 3 13 3 13 3 13 8 27 28 8 27 28 17 18 17 18 3 9 3 9 33 34 35 33 34 35 36 37 38 36 37 38 -2.1007 177.5144 47.3925 -74.1051 167.0216 -177.9293 -54.8458 64.5694 -54.2081 68.8754 -171.7093 64.4073 -172.5092 -53.094 178.7675 57.7784 -57.5101 55.3628 -65.6263 179.0851 -62.4594 176.5515 61.263 -149.6254 29.1551 -25.6315 153.149 91.4116 -89.808 48.0618 -132.3667 -72.3938 107.1777 168.0225 -12.406 53.9048 -68.131 176.6812 -70.2344 167.7297 52.542 170.9878 48.952 -66.2358 63.3188 -177.0944 -57.7708 -174.3781 -54.7913 64.5323 -55.6558 63.931 -176.7454 -28.6033 151.2465 92.9131 -87.237 -151.3199 28.5299 -27.7874 94.1072 -150.4514 153.4441 -84.6614 30.7801 -0.9206 179.1258 177.7897 -2.1639 55.5065 -65.4456 179.2558 -65.6918 173.3561 58.0575 178.8642 57.9121 -57.3865 153.4199 -26.8671 -83.2657 96.4473 29.9457 -150.3413 -25.9149 95.4145 -148.816 154.2358 -84.4347 31.3348 -1.1579 179.0124 178.6815 -1.1482 178.8657 -0.8433 -1.1773 179.1137 -145.9774 -25.7882 94.4293 33.8648 154.0539 -85.7286 -148.9453 -28.4447 91.3091 31.2121 151.7127 -88.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 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= 11633 LenP2D= 37926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 7.99D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00181 0.00232 0.00377 0.00566 0.00581 0.00749 0.00776 0.00936 0.01089 0.01202 0.01349 0.01530 0.01969 0.02004 0.02651 0.02905 0.03034 0.03690 0.03758 0.04225 0.04339 0.04482 0.04685 0.04922 0.05092 0.05338 0.05491 0.05675 0.05692 0.05818 0.05968 0.06731 0.06901 0.07051 0.07245 0.07423 0.07673 0.08027 0.09051 0.09400 0.09518 0.09600 0.09782 0.10104 0.10194 0.10637 0.11864 0.12763 0.15029 0.15210 0.15631 0.15917 0.15945 0.15995 0.16003 0.16007 0.16022 0.16042 0.16069 0.16095 0.16169 0.16364 0.16498 0.18435 0.19985 0.20531 0.21452 0.22984 0.24153 0.24893 0.25015 0.25454 0.25643 0.26037 0.27146 0.27601 0.27944 0.28865 0.29390 0.29524 0.30178 0.31032 0.31381 0.31556 0.31661 0.31945 0.32180 0.32308 0.32354 0.32463 0.32483 0.32515 0.32569 0.32650 0.32763 0.32907 0.33553 0.33686 0.33770 0.33923 0.33959 0.34002 0.34085 0.34176 0.34240 0.34291 0.34329 0.34621 0.35813 0.37328 0.42435 0.47889 0.54304 0.67514 0.83662 1.01193 RFO step: Lambda=-9.36312466D-08. 1 2 0.00105274 0.00000083 0.00000071 0.00000010 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 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 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 D106 D107 D108 D109 D110 2.64251 2.80308 2.36287 2.39877 2.97435 2.96193 2.90142 2.93125 2.93325 2.92172 2.09014 2.88867 2.09484 2.08128 2.86522 2.58498 2.92698 2.10151 2.08835 2.89790 2.09826 2.08727 2.90641 2.58782 2.09364 2.08945 2.79034 2.07364 2.08622 2.08895 2.08821 2.87451 2.87871 2.09533 2.08047 2.09489 2.09641 2.08100 2.09306 2.08398 2.08424 2.07669 2.01600 1.96776 1.93175 1.89546 1.90571 1.86282 1.89796 1.89586 1.98062 1.86730 1.93785 1.89148 1.88757 1.94628 1.87801 1.88941 1.92335 1.95183 1.87184 2.02696 2.11699 2.13811 1.97924 1.88392 1.92224 1.89255 1.92717 1.85366 1.97507 1.91981 1.94440 1.87129 1.88764 1.86063 1.99149 2.16049 2.13104 1.96447 1.89229 1.89236 1.92039 1.92767 1.86345 2.13504 1.92817 2.21988 2.14893 2.11064 2.02331 1.95406 1.90957 1.95520 1.87393 1.89097 1.87678 2.11897 2.12289 2.04133 2.17653 2.13402 1.97251 1.93254 1.98756 1.92229 1.88345 1.85570 1.87668 1.93605 1.97767 1.92463 1.88400 1.85715 1.87939 1.92576 1.91865 1.82875 1.90523 1.94266 1.94194 -0.03616 3.09113 1.01793 -1.08428 3.11067 -3.08464 -0.92030 1.16012 -0.94435 1.21998 -2.98278 1.13794 -2.98092 -0.90049 -3.05439 1.11765 -0.90010 1.07399 -1.03716 -3.05491 -0.97472 -3.08587 1.17957 -2.58093 0.51072 -0.40492 2.68672 1.62148 -1.57006 0.99104 -2.16573 -1.13499 1.99143 3.09438 -0.06239 0.95301 -1.13943 3.08443 -1.23658 2.95417 0.89484 2.97588 0.88344 -1.17589 1.11134 -3.09660 -1.01708 -3.03053 -0.95528 1.12425 -0.95744 1.11780 -3.08586 -0.72375 2.39867 1.36072 -1.80005 -2.84214 0.28027 -0.56323 1.53383 -2.73275 2.62897 -1.55715 0.45945 -0.02786 3.14113 3.06056 -0.05363 0.92563 -1.20288 3.06341 -1.16652 2.98815 0.97126 3.09247 0.96395 -1.05294 2.64652 -0.49640 -1.51669 1.62358 0.48368 -2.65924 -0.25685 1.85566 -2.37462 2.90356 -1.26711 0.78579 0.04512 -3.11437 -3.11714 0.00656 -3.13143 0.01149 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0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00014 -0.00001 -0.00001 0.00002 0.00006 0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00005 0.00001 0.00001 -0.00002 -0.00007 -0.00003 -0.00003 -0.00003 -0.00001 0.00007 -0.00008 -0.00005 -0.00002 -0.00005 -0.00010 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00016 0.00004 0.00007 0.00006 -0.00011 -0.00006 -0.00004 0.00003 0.00005 0.00012 -0.00007 -0.00003 -0.00002 0.00009 0.00000 0.00003 0.00010 -0.00002 -0.00008 0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00011 -0.00007 -0.00004 0.00009 -0.00001 -0.00004 0.00005 -0.00003 -0.00006 0.00000 -0.00007 0.00007 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00008 -0.00011 0.00019 0.00010 -0.00011 -0.00005 0.00004 0.00014 -0.00011 0.00011 -0.00031 0.00015 -0.00016 0.00027 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00013 -0.00004 -0.00057 -0.00059 -0.00056 -0.00010 -0.00018 -0.00009 -0.00006 -0.00014 -0.00004 -0.00009 -0.00016 -0.00007 -0.00007 -0.00012 -0.00013 -0.00009 -0.00014 -0.00015 -0.00022 -0.00027 -0.00028 -0.00014 -0.00015 -0.00011 -0.00012 0.00002 0.00001 -0.00167 -0.00185 -0.00162 -0.00180 -0.00173 -0.00191 0.00028 0.00028 0.00025 0.00041 0.00041 0.00038 0.00021 0.00020 0.00017 0.00015 0.00012 0.00011 -0.00001 -0.00003 -0.00005 0.00015 0.00012 0.00011 -0.00004 0.00037 -0.00007 0.00035 0.00003 0.00045 0.00030 0.00034 0.00029 0.00030 0.00035 0.00030 0.00018 -0.00007 0.00017 -0.00008 -0.00041 -0.00053 -0.00043 -0.00045 -0.00056 -0.00046 -0.00042 -0.00053 -0.00043 0.00009 -0.00030 0.00008 -0.00030 0.00012 -0.00026 0.00025 0.00033 0.00027 -0.00016 -0.00008 -0.00014 -0.00022 -0.00008 0.00023 0.00037 -0.00033 0.00005 -0.00010 0.00029 0.00163 0.00168 0.00143 0.00150 0.00155 0.00129 -0.00160 -0.00194 -0.00210 -0.00147 -0.00182 -0.00197 2.64241 2.80316 2.36288 2.39874 2.97439 2.96189 2.90142 2.93111 2.93324 2.92171 2.09016 2.88873 2.09485 2.08124 2.86522 2.58496 2.92694 2.10151 2.08835 2.89789 2.09824 2.08726 2.90636 2.58782 2.09365 2.08943 2.79027 2.07362 2.08619 2.08892 2.08820 2.87458 2.87862 2.09528 2.08046 2.09484 2.09631 2.08100 2.09306 2.08394 2.08421 2.07667 2.01599 1.96776 1.93175 1.89530 1.90575 1.86288 1.89801 1.89575 1.98056 1.86727 1.93788 1.89153 1.88770 1.94622 1.87797 1.88938 1.92344 1.95183 1.87188 2.02706 2.11697 2.13802 1.97929 1.88391 1.92221 1.89256 1.92716 1.85364 1.97503 1.91982 1.94439 1.87132 1.88764 1.86066 1.99161 2.16042 2.13100 1.96456 1.89227 1.89232 1.92044 1.92764 1.86339 2.13503 1.92810 2.21995 2.14896 2.11063 2.02329 1.95406 1.90955 1.95523 1.87392 1.89098 1.87677 2.11897 2.12294 2.04128 2.17645 2.13391 1.97270 1.93264 1.98745 1.92225 1.88349 1.85584 1.87657 1.93616 1.97736 1.92479 1.88384 1.85741 1.87935 1.92578 1.91865 1.82873 1.90524 1.94266 1.94192 -0.03603 3.09109 1.01737 -1.08488 3.11010 -3.08474 -0.92049 1.16003 -0.94441 1.21985 -2.98282 1.13785 -2.98108 -0.90056 -3.05445 1.11753 -0.90023 1.07390 -1.03730 -3.05506 -0.97493 -3.08613 1.17929 -2.58107 0.51056 -0.40503 2.68660 1.62149 -1.57006 0.98937 -2.16758 -1.13661 1.98963 3.09265 -0.06430 0.95329 -1.13915 3.08468 -1.23617 2.95458 0.89522 2.97608 0.88365 -1.17571 1.11149 -3.09648 -1.01697 -3.03053 -0.95531 1.12420 -0.95729 1.11793 -3.08575 -0.72379 2.39904 1.36066 -1.79970 -2.84211 0.28072 -0.56294 1.53417 -2.73246 2.62927 -1.55681 0.45975 -0.02768 3.14106 3.06073 -0.05371 0.92522 -1.20341 3.06298 -1.16697 2.98759 0.97080 3.09205 0.96342 -1.05337 2.64660 -0.49670 -1.51661 1.62327 0.48380 -2.65950 -0.25660 1.85599 -2.37435 2.90340 -1.26719 0.78565 0.04490 -3.11444 -3.11691 0.00693 -3.13176 0.01154 -0.01607 3.12724 -2.05691 0.06920 2.17857 1.10099 -3.05608 -0.94672 -1.86488 0.25709 2.36493 1.26086 -2.90036 -0.79252 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.008222 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.071458e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 19 12 19 12 15 5 6 7 12 9 14 20 10 21 22 8 13 11 23 24 15 25 26 11 16 27 28 15 29 30 31 32 17 18 33 34 35 36 37 38 39 40 41 1.3984 1.4833 1.2504 1.2694 1.574 1.5674 1.5354 1.5512 1.5522 1.5461 1.1061 1.5286 1.1085 1.1014 1.5162 1.3679 1.5489 1.1121 1.1051 1.5335 1.1104 1.1045 1.538 1.3694 1.1079 1.1057 1.4766 1.0973 1.104 1.1054 1.105 1.5211 1.5233 1.1088 1.1009 1.1086 1.1094 1.1012 1.1076 1.1028 1.1029 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 5 5 5 6 6 7 4 4 4 9 9 14 4 4 4 10 10 21 4 4 8 7 7 7 11 11 23 5 5 5 15 15 25 6 6 11 8 8 8 10 10 27 1 1 2 7 7 15 5 5 5 30 30 31 3 3 9 10 10 17 16 16 16 33 33 34 16 16 16 36 36 37 1 1 1 39 39 40 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 7 12 7 12 12 9 14 20 14 20 20 10 21 22 21 22 22 8 13 13 11 23 24 23 24 24 15 25 26 25 26 26 11 16 16 10 27 28 27 28 28 2 4 4 15 29 29 30 31 32 31 32 32 9 13 13 17 18 18 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 115.5081 112.7442 110.6813 108.6017 109.1892 106.7315 108.7449 108.6246 113.4813 106.9886 111.0306 108.3738 108.15 111.5137 107.6018 108.2551 110.1998 111.8319 107.2488 116.1362 121.2943 122.5044 113.4019 107.9405 110.1363 108.4354 110.4187 106.207 113.1632 109.9971 111.4061 107.2173 108.1538 106.6065 114.1042 123.7868 122.0996 112.5559 108.4201 108.4241 110.0304 110.4476 106.7679 122.3287 110.4757 127.1897 123.1249 120.9306 115.9273 111.9595 109.4102 112.0244 107.3681 108.3443 107.5318 121.4078 121.6327 116.9595 124.7061 122.2704 113.0165 110.7265 113.8789 110.1393 107.9137 106.324 107.526 110.9277 113.312 110.2734 107.945 106.4067 107.6809 110.3379 109.9303 104.7798 109.1617 111.3059 111.2651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D106 D107 D108 D109 19 19 12 12 12 6 6 6 7 7 7 12 12 12 5 5 5 7 7 7 12 12 12 5 5 6 6 12 12 5 5 6 6 7 7 4 4 4 14 14 14 20 20 20 4 4 4 9 9 9 20 20 20 4 4 21 21 22 22 4 4 4 13 13 13 4 4 8 8 7 7 7 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 16 16 16 6 6 11 11 7 7 29 29 10 10 10 18 18 18 10 10 10 17 17 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 12 12 19 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 8 8 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 11 11 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 2 4 39 40 41 9 14 20 9 14 20 9 14 20 10 21 22 10 21 22 10 21 22 8 13 8 13 8 13 1 2 1 2 1 2 15 25 26 15 25 26 15 25 26 30 31 32 30 31 32 30 31 32 11 16 11 16 11 16 11 23 24 11 23 24 15 29 15 29 10 27 28 10 27 28 10 27 28 3 13 3 13 3 13 8 27 28 8 27 28 17 18 17 18 3 9 3 9 33 34 35 33 34 35 36 37 38 36 37 -2.0719 177.1085 58.3233 -62.1249 178.228 -176.7367 -52.7295 66.4699 -54.1073 69.8999 -170.9006 65.1989 -170.7939 -51.5945 -175.0036 64.0363 -51.5721 61.535 -59.425 -175.0334 -55.8472 -176.8072 67.5844 -147.8765 29.2618 -23.2003 153.938 92.9037 -89.958 56.7824 -124.0869 -65.03 114.1007 177.2948 -3.5745 54.6033 -65.2844 176.7249 -70.8508 169.2615 51.2708 170.5051 50.6174 -67.3733 63.6748 -177.4222 -58.2743 -173.6364 -54.7334 64.4145 -54.8575 64.0454 -176.8066 -41.4676 137.4334 77.9637 -103.1353 -162.8427 16.0583 -32.2709 87.8821 -156.5748 150.6287 -89.2183 26.3248 -1.5964 179.9737 175.3571 -3.0727 53.0347 -68.9201 175.5204 -66.8368 171.2083 55.6488 177.1852 55.2304 -60.3291 151.6341 -28.4415 -86.9002 93.0241 27.7127 -152.363 -14.7166 106.3216 -136.0557 166.3616 -72.6001 45.0225 2.5855 -178.44 -178.5988 0.3758 -179.4175 0.6584 -0.9151 179.1608 -117.9456 3.8688 124.741 62.9964 -175.1892 -54.317 -106.7578 14.8415 135.6205 72.3263 -166.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 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6.750464 8.071004 6.241859 2.516174 3.785443 4.120542 5.134347 6.082068 3.718247 2.485031 6.656432 6.990697 4.958415 1.780256 0.000000 4.941659 5.191286 3.738325 2.876461 2.212000 3.386292 2.883007 3.820143 2.864357 4.668033 4.880123 4.332841 2.910413 1.105035 2.911836 5.873940 6.333736 7.180438 6.388413 3.101167 2.842953 3.862309 3.513564 4.528136 3.908130 3.135898 5.525795 5.633955 3.598385 1.791023 1.782976 0.000000 4.104983 5.228559 9.132810 4.925932 5.863215 3.806754 5.986351 5.822641 7.117985 3.269644 4.600411 4.620873 7.286645 6.525448 7.870428 2.176484 1.108802 2.831393 4.381206 5.474162 4.524130 3.276564 6.070939 6.732634 7.005728 7.913619 4.767736 4.938252 8.108221 5.963459 7.355521 7.090548 0.000000 3.840477 5.190387 8.214893 4.034492 4.732716 2.679462 5.169640 5.140838 6.172491 2.750008 4.283045 4.266746 6.438850 5.076261 6.955869 2.209460 1.100939 3.515427 4.665426 4.391997 3.128565 1.976759 5.147262 6.186671 6.311060 6.866226 4.785714 4.725331 7.301857 4.361452 5.884732 5.660968 1.786745 0.000000 5.271646 6.197889 9.562638 5.350075 6.299621 3.899003 6.197420 5.747893 7.706122 3.298766 4.603726 5.516720 7.547287 6.580948 8.298877 2.168851 1.108566 2.754785 5.877399 6.090210 4.209788 3.551720 5.686917 6.674570 7.830619 8.482887 5.114287 4.646902 8.265658 5.831339 7.468428 6.992753 1.774635 1.782146 0.000000 6.072376 5.969096 9.625084 5.736626 7.117054 4.555839 5.994568 5.015505 8.269726 3.183199 3.604743 5.775339 7.322957 7.545513 8.426403 2.181412 2.911170 1.109372 6.547599 7.243972 4.893783 4.825456 5.101154 5.591886 8.332794 9.240287 3.947272 3.108244 7.755020 7.044167 8.597801 7.632670 3.362259 3.883107 2.693162 0.000000 5.283465 4.622127 8.566671 4.980960 6.506361 4.229721 5.048837 4.099840 7.402140 2.708741 2.574448 4.743367 6.289317 7.204325 7.422621 2.204764 3.500534 1.101216 5.631983 6.733771 4.800583 4.706846 4.544708 4.499079 7.325054 8.453892 2.482513 2.236409 6.663946 6.957052 8.271908 7.236272 3.768396 4.381607 3.821829 1.787785 0.000000 5.242901 5.251979 9.553787 5.598505 6.964594 4.647841 6.103778 5.434812 8.006378 3.331724 3.903670 5.175508 7.408970 7.711078 8.341770 2.171780 2.693047 1.107599 5.355206 6.910447 5.334394 4.712525 5.823326 6.029474 7.841723 8.989437 3.823668 3.806225 7.967294 7.314760 8.706644 7.974567 2.538952 3.755686 2.910090 1.775276 1.783350 0.000000 2.133891 2.668502 6.282630 4.165110 4.513974 4.936348 5.118500 6.008089 4.506457 5.184694 5.603265 2.717790 5.596747 6.031466 5.394252 5.552461 5.820664 6.314631 1.102797 4.088473 5.968282 4.737791 6.866922 6.552565 3.586322 5.190082 5.029387 6.600819 6.487654 6.378119 6.484809 6.654032 5.449611 5.699347 6.918329 7.388781 6.290574 6.197321 0.000000 2.128866 2.740039 7.254778 4.142840 4.941882 4.370720 5.140302 5.623256 5.403100 4.194431 4.787060 2.739178 5.992749 6.328323 6.185931 4.192925 4.423286 4.769509 1.102931 4.539654 5.477556 4.130876 6.436202 6.249656 4.718741 6.237448 4.220131 5.633575 6.851747 6.412377 6.991770 6.918883 3.909081 4.558589 5.472182 5.844201 4.854832 4.499713 1.797523 0.000000 2.059029 3.785889 7.353140 4.481676 4.713843 4.756229 5.781749 6.571671 5.185141 5.092975 5.967128 3.316605 6.506904 6.041266 6.335660 5.138248 4.926078 6.035125 1.098935 3.960437 5.773362 4.177568 7.244544 7.332185 4.498497 5.756770 5.619005 6.900588 7.503797 6.101278 6.464053 6.856846 4.396669 4.692320 5.969375 7.022414 6.325695 5.782954 1.817829 1.817497 0.000000 0.6056868 0.2780710 0.2502155 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= 229 229 229 229 229 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 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= 11625 LenP2D= 37849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.38D-04 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= 228 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -846.979082683127 -847.131465233007 -0.152382549880 -847.246220724647 -0.114755491639 -846.464808292539 0.781412432108 -847.356767014235 -0.891958721696 -847.417633196368 -0.060866182133 -847.427208462588 -0.009575266220 -847.427504451829 -0.000295989240 -847.427540490642 -0.000036038814 -847.427552082775 -0.000011592133 -847.427850051692 -0.000297968917 -847.427850475516 -0.000000423824 -847.427850453578 0.000000021938 -847.427850845874 -0.000000392296 -847.427850872104 -0.000000026230 -847.427850873992 -0.000000001888 -847.427850874225 -0.000000000233 -847.427850874230 -0.000000000005 -847.427850874266 -0.000000000035 -847.427850874 19 8.442261391124e+02 -5.092028557768e+03 1.842088891020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. -1.92967059e+00 6.14144069e-01 -7.44857094e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.000260853 0.002021850 -0.017578699 -0.001773919 -0.015994698 0.067663820 0.079202098 -0.017946671 0.016025917 0.004980021 0.000453160 -0.002024972 -0.003590085 0.012447485 -0.003534313 -0.002632890 0.003749953 -0.011589831 -0.015749713 0.001163015 -0.002930943 -0.001474261 -0.010151517 0.006661566 0.001431648 0.013035957 -0.005373557 0.006387756 -0.000975772 0.001931930 -0.005175636 -0.004687524 0.012698939 0.003969195 0.008873999 -0.055422022 0.022694866 -0.001278141 0.003671231 0.000441466 -0.003213493 -0.004824134 -0.066077246 0.013111102 -0.012378178 -0.010022530 0.002335527 -0.002064577 -0.000052692 0.008393718 -0.005561553 -0.004633758 -0.007057934 0.005515107 0.000620442 0.005858902 -0.002046983 0.002014227 -0.009467050 0.003083917 0.002430359 0.001369926 0.001721841 0.005055416 -0.005042399 0.001938671 -0.001686052 0.001110536 -0.000263224 0.001101578 0.001513983 -0.002824937 -0.001847863 -0.001353065 0.001735407 -0.000511151 -0.003337543 0.001739167 0.001602242 -0.005024636 -0.002283524 0.003306473 0.001611635 -0.000717697 -0.000855219 -0.004258215 0.001917763 -0.003886060 0.000346615 -0.003705379 0.003846906 0.003415252 -0.001982180 0.001255181 -0.004936525 0.001438591 -0.005026118 0.001146606 0.001807655 0.000280572 0.001424351 -0.002478292 -0.002678977 -0.002173018 -0.005946432 -0.004323681 0.000797045 -0.003405902 -0.000480985 -0.001697157 0.002329978 -0.002897517 0.002987207 0.004871916 0.001252525 0.002047816 0.004927280 -0.005055816 0.003069848 0.004571568 -0.001701653 0.006309872 0.002685066 0.079202098 0.013576156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -847.441946380092 -847.443937002552 -0.001990622460 -847.443934355269 0.000002647283 -847.443937817297 -0.000003462028 -847.444297045906 -0.000359228609 -847.444297700196 -0.000000654290 -847.444297355563 0.000000344633 -847.444297875080 -0.000000519517 -847.444297900638 -0.000000025558 -847.444297903430 -0.000000002792 -847.444297903676 -0.000000000246 -847.444297903780 -0.000000000105 -847.444297903754 0.000000000026 -847.444297904 13 8.431786283108e+02 -5.062808633614e+03 1.828155453880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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. (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 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-0.02112 0.00566 0.01346 0.00280 0.00490 -0.00022 -0.01490 0.00729 -0.01474 0.00972 -0.00448 0.04097 -0.00572 0.02755 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13240 0.85927 0.94891 0.90465 1.22737 1.00639 1.18192 0.43816 0.18764 0.39053 1.13253 0.85912 0.97516 0.86382 1.04070 1.27746 1.05960 0.37561 0.43010 0.20531 1.13255 0.85913 0.97705 0.86680 1.07289 1.25443 1.03257 0.23948 0.42934 0.36924 1.17434 0.81370 0.71439 0.67375 0.88014 0.85056 0.86023 -0.02264 -0.02246 -0.00922 1.17434 0.81405 0.71859 0.62507 0.84306 0.91210 0.85148 0.04341 0.14339 0.01243 1.17425 0.81403 0.71602 0.74937 0.85382 0.93410 0.88803 0.13963 0.25002 0.16752 1.17451 0.81379 0.76172 0.38711 0.93534 0.85620 0.73738 -0.12625 -0.20390 0.08665 1.17424 0.81413 0.72010 0.70241 0.87241 0.88867 0.92295 0.14132 0.16328 0.21705 1.17426 0.81407 0.72278 0.68239 0.89732 0.88539 0.90016 0.14297 0.15530 0.18590 1.17441 0.81391 0.74595 0.39727 0.90332 0.82444 0.83412 -0.11400 0.04294 -0.03522 1.17424 0.81415 0.71784 0.68715 0.87128 0.89907 0.90752 0.14038 0.17549 0.21090 1.17467 0.81370 0.80111 0.29094 0.72449 0.81398 0.88152 0.18738 0.06696 0.05363 1.17436 0.81391 0.74372 0.63390 0.91664 0.89879 0.81381 0.12489 0.23670 0.23243 1.17422 0.81429 0.72108 0.72398 0.92138 0.91062 0.88231 0.22593 0.20528 0.17766 1.17464 0.81388 0.79319 0.34817 0.86535 0.86984 0.72264 0.03681 0.04992 0.13954 1.17443 0.81399 0.74475 0.45689 0.90306 0.81516 0.83426 -0.01873 0.12299 0.01772 1.17421 0.81428 0.72376 0.72167 0.92123 0.90129 0.90113 0.23802 0.19583 0.19405 1.17421 0.81428 0.72291 0.72837 0.90194 0.91713 0.90586 0.20954 0.21977 0.20579 1.17437 0.81431 0.75155 0.67559 0.95398 0.80446 0.87027 0.19009 0.12989 0.13944 0.51442 0.23624 0.51190 0.25830 0.51330 0.25306 0.50767 0.27518 0.51135 0.25112 0.50790 0.24360 0.50879 0.24655 0.50906 0.23167 0.51370 0.27045 0.51094 0.22749 0.51372 0.25565 0.50976 0.26790 0.51006 0.25971 0.50828 0.26885 0.51464 0.25625 0.50759 0.27037 0.50689 0.26627 0.51434 0.23290 0.50853 0.27241 0.50952 0.24531 0.50976 0.24694 0.51309 0.25413 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 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 -0.277217 -0.219394 -0.233487 0.087209 -0.137914 -0.686783 0.577448 -0.616551 -0.560552 0.412851 -0.598025 0.191618 -0.589153 -0.756755 0.186019 0.135475 -0.785471 -0.799796 -0.503963 0.249338 0.229801 0.233639 0.217148 0.237524 0.248505 0.244656 0.259270 0.215849 0.261571 0.230637 0.222346 0.230230 0.222865 0.229111 0.222046 0.226839 0.252752 0.219055 0.245174 0.243301 0.232786 0.00000 -2.19438964e+00 5.78657154e-01 -8.50403469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5776 1.4708 -2.1615 6.1599 -133.2646 -100.8439 -116.3636 3.5263 -6.4515 0.6820 -16.4405 15.9801 0.4604 3.5263 -6.4515 0.6820 -131.4170 25.6821 1.3548 2.0205 29.8891 -13.5541 9.0459 -1.3191 25.8430 -1.3777 -4697.1303 -1333.2774 -1029.3148 174.9582 -50.3497 9.5518 35.6560 39.1842 -14.4423 -923.0172 -840.7680 -398.0552 7.9735 8.3910 18.2115 0 -847.4442979 6.114E-9 2.2E-5 -12.2231303,11.8808173,0.342313,2.6217267,-4.7965503,0.5070752 C01 [X(C16H22O3)] -2.1943896 0.5786572 -0.8504035 @ 0.000027497 -0.000054401 -0.000015706 -0.000006739 -0.000001568 0.000038528 -0.000004444 0.000009955 0.000023171 -0.000085572 -0.000016381 0.000032857 0.000042489 0.000021478 -0.000015682 0.000013225 0.000007255 -0.000043780 0.000025837 0.000002326 0.000003697 0.000001848 -0.000002597 0.000002125 -0.000020527 0.000001405 0.000040855 -0.000016223 0.000040463 0.000066040 -0.000016647 -0.000002141 -0.000039228 0.000022926 0.000023198 -0.000067188 -0.000028725 0.000015397 0.000001607 -0.000008525 -0.000010466 0.000005672 0.000010905 -0.000048919 -0.000034070 0.000003382 -0.000033390 0.000031131 -0.000023675 0.000046178 -0.000014238 -0.000027622 -0.000020283 -0.000069413 -0.000001345 0.000016646 0.000027518 -0.000008917 0.000017590 0.000006331 0.000010604 0.000002867 -0.000003282 0.000001186 -0.000003284 0.000007444 -0.000004666 -0.000004134 0.000008920 -0.000004158 -0.000001154 0.000001262 0.000000462 -0.000003738 -0.000000182 -0.000000901 -0.000004261 0.000006533 -0.000004523 -0.000004751 0.000011580 -0.000000722 0.000010017 0.000000970 -0.000003898 0.000008335 0.000001795 0.000016279 -0.000000243 0.000007952 -0.000002734 -0.000005584 0.000010869 0.000002975 0.000002860 0.000000010 0.000030318 -0.000003029 -0.000015644 -0.000001490 -0.000024136 -0.000014176 0.000018998 0.000000485 -0.000002536 0.000024581 0.000013861 0.000021710 0.000008567 -0.000007185 -0.000021061 0.000009408 0.000011966 0.000010528 -0.000010800 -0.000002751 -0.000006372 0.000006957 0.000007214 -0.000008667 0.000004410 -0.000005101 0.000002120 240.16939999999988 AuxInfo=1/0/N:17,18,14,19,11,8,9,13,6,16,5,10,7,15,12,4,3,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41OO1O1CCCC3CCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s5;s6;s8s10;s1s2s4;s7;s5;s3s9s13;s10;s16;s16;s1;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000279474 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:17,18,14,19,11,8,9,13,6,16,5,10,7,15,12,4,3,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41OO1O1CCCC3CCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s5;s6;s8s10;s1s2s4;s7;s5;s3s9s13;s10;s16;s16;s1;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2570.inp" -scrdir="/scratch/" chk=000279474-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279474 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 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 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 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| 0.000282 0.000059 0.063699 0.014843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.741994e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1544.0302810184 234 544 234 71 71 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 0 240.16939999999988 AuxInfo=1/0/N:17,18,14,19,11,8,9,13,6,16,5,10,7,15,12,4,3,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41OO1O1CCCC3CCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s5;s6;s8s10;s1s2s4;s7;s5;s3s9s13;s10;s16;s16;s1;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321402 0.000000 5.680553 4.904107 0.000000 2.424663 2.512813 4.242873 0.000000 2.874724 3.574026 3.715160 1.573960 0.000000 2.918361 3.474760 5.679328 1.567388 2.615652 0.000000 3.748967 2.838518 3.648001 1.535364 2.557661 2.529039 0.000000 4.616518 3.509449 4.927886 2.589822 3.876729 2.780294 1.516210 0.000000 3.530273 3.649149 2.447813 2.539133 1.552209 3.956999 2.927740 4.439781 0.000000 3.478015 3.445049 6.562459 2.559429 3.966204 1.528618 3.014975 2.567506 5.097813 0.000000 4.248058 3.280594 6.149789 2.913853 4.449795 2.573409 2.561926 1.548893 5.231741 1.538005 0.000000 1.398353 1.250376 4.777076 1.551153 2.537915 2.502527 2.508801 3.392985 3.014513 2.912954 3.228677 0.000000 4.544598 3.459309 2.399519 2.531879 2.895072 3.780209 1.367914 2.529647 2.566140 4.381776 3.798190 3.324606 0.000000 4.256165 4.965775 4.109384 2.609037 1.546110 3.071694 3.184243 4.255143 2.553876 4.531401 5.041679 3.936515 3.411125 0.000000 4.539455 3.871194 1.269376 2.973504 2.575575 4.422833 2.501806 3.905630 1.533504 5.326294 5.027734 3.598258 1.476585 3.175066 0.000000 3.982466 4.265920 7.871648 3.751561 5.050603 2.557374 4.369327 3.846509 6.253079 1.369412 2.545417 3.793800 5.731652 5.616654 6.623088 0.000000 4.170944 5.163914 8.665101 4.423571 5.394651 3.086152 5.384196 5.111963 6.747472 2.561474 3.979721 4.458206 6.718892 5.860850 7.395932 1.521125 0.000000 5.112522 4.953488 8.894240 4.987158 6.409239 3.967710 5.330492 4.511996 7.479860 2.534456 3.000084 4.822145 6.653630 7.029067 7.688805 1.523346 2.538983 0.000000 1.483327 2.720816 6.644199 3.800628 4.273976 4.250320 4.946310 5.704950 4.645092 4.460677 5.125094 2.437648 5.662120 5.704711 5.612573 4.670277 4.786881 5.503854 0.000000 2.413835 3.815771 4.571836 2.172100 1.106056 2.872819 3.483303 4.708220 2.171417 4.232317 4.997717 2.658833 3.933012 2.163150 3.504165 5.087375 5.150125 6.500897 3.746603 0.000000 3.928584 4.400861 5.738202 2.176330 2.861177 1.108540 2.730448 2.828405 4.240551 2.176181 2.982151 3.460651 3.858240 2.726128 4.550640 3.171814 3.629464 4.525545 5.315651 3.291856 0.000000 2.620894 3.896787 6.260391 2.179726 2.769250 1.101364 3.472850 3.872926 4.222877 2.191314 3.513547 2.771341 4.624530 3.249499 5.010814 2.718966 2.678330 4.230992 3.912222 2.590094 1.779302 0.000000 5.259043 4.498652 5.312756 3.055849 4.116194 2.891982 2.138774 1.112072 4.856296 2.855574 2.173751 4.172432 3.024048 4.085390 4.335504 4.069024 5.206515 4.809181 6.473277 4.972893 2.510111 3.969667 0.000000 5.425494 3.917322 4.973164 3.495888 4.704403 3.871735 2.161898 1.105107 4.982671 3.521519 2.194237 4.101677 2.680982 5.098194 4.149897 4.705973 6.069143 5.116451 6.385848 5.599091 3.913119 4.955712 1.773131 0.000000 3.076773 3.111350 2.922879 2.817657 2.195680 4.288644 3.333471 4.804242 1.110351 5.250804 5.375348 2.672964 3.068104 3.509144 2.143016 6.303225 6.798628 7.441257 3.914937 2.449824 4.813880 4.468174 5.416271 5.292309 0.000000 4.316454 4.695110 2.590228 3.519456 2.209262 4.804056 3.934189 5.430735 1.104537 6.064422 6.279850 4.025777 3.430566 2.753940 2.151073 7.187027 7.547666 8.476297 5.372078 2.576252 4.968012 4.938184 5.731476 5.964011 1.775922 0.000000 4.067587 2.655916 6.182993 3.199287 4.760094 3.210497 2.871389 2.170481 5.318201 2.181786 1.107905 2.997036 3.954743 5.621498 5.108241 2.950252 4.385614 3.139023 4.674953 5.242286 3.851686 4.026953 3.078180 2.480904 5.243033 6.412927 0.000000 5.277818 4.301626 7.037520 3.963970 5.461666 3.405459 3.492835 2.168905 6.275658 2.185450 1.105691 4.319463 4.645440 5.889963 5.970212 2.784429 4.259029 2.786794 6.085735 6.019914 3.609171 4.305122 2.455016 2.512688 6.463476 7.306922 1.776745 0.000000 5.561295 4.200171 2.623853 3.539368 3.966938 4.638896 2.149043 2.767969 3.545525 5.040940 4.176828 4.273454 1.097325 4.297576 2.191190 6.388924 7.500424 7.153063 6.606901 5.021843 4.609064 5.570016 3.185972 2.491412 4.018515 4.296370 4.314617 4.842822 0.000000 4.405015 5.384691 5.184983 2.917063 2.210384 2.782298 3.673108 4.457637 3.525068 4.255611 5.018142 4.259269 4.204236 1.103979 4.194411 5.174141 5.224707 6.634808 5.869419 2.494028 2.248038 2.775115 4.129660 5.419113 4.364507 3.763669 5.726519 5.766792 5.067276 0.000000 4.868698 5.735474 4.197927 3.554288 2.179080 4.103768 4.136496 5.300511 2.746849 5.593028 6.126115 4.712511 4.113439 1.105425 3.512218 6.630417 6.750464 8.071004 6.241858 2.516174 3.785443 4.120542 5.134347 6.082068 3.718247 2.485031 6.656431 6.990698 4.958415 1.780257 0.000000 4.941659 5.191286 3.738325 2.876460 2.212000 3.386293 2.883007 3.820143 2.864357 4.668034 4.880124 4.332841 2.910414 1.105035 2.911836 5.873940 6.333737 7.180438 6.388412 3.101167 2.842953 3.862309 3.513564 4.528136 3.908129 3.135898 5.525795 5.633956 3.598385 1.791024 1.782976 0.000000 4.104983 5.228559 9.132809 4.925932 5.863215 3.806754 5.986350 5.822641 7.117985 3.269643 4.600411 4.620873 7.286646 6.525447 7.870427 2.176484 1.108802 2.831393 4.381206 5.474161 4.524130 3.276563 6.070940 6.732634 7.005728 7.913619 4.767736 4.938252 8.108221 5.963459 7.355521 7.090548 0.000000 3.840477 5.190387 8.214893 4.034492 4.732716 2.679462 5.169640 5.140838 6.172490 2.750008 4.283045 4.266746 6.438851 5.076260 6.955869 2.209460 1.100939 3.515427 4.665425 4.391996 3.128565 1.976758 5.147263 6.186671 6.311059 6.866226 4.785714 4.725331 7.301857 4.361452 5.884732 5.660968 1.786745 0.000000 5.271647 6.197889 9.562638 5.350075 6.299621 3.899003 6.197420 5.747893 7.706122 3.298766 4.603726 5.516721 7.547288 6.580947 8.298877 2.168852 1.108566 2.754785 5.877400 6.090210 4.209788 3.551720 5.686917 6.674570 7.830619 8.482887 5.114287 4.646901 8.265658 5.831339 7.468428 6.992754 1.774636 1.782146 0.000000 6.072376 5.969096 9.625083 5.736626 7.117053 4.555839 5.994568 5.015504 8.269726 3.183198 3.604743 5.775339 7.322957 7.545512 8.426403 2.181412 2.911170 1.109373 6.547599 7.243971 4.893783 4.825456 5.101154 5.591886 8.332794 9.240287 3.947272 3.108243 7.755019 7.044166 8.597800 7.632669 3.362259 3.883106 2.693162 0.000000 5.283465 4.622127 8.566671 4.980960 6.506361 4.229720 5.048837 4.099840 7.402140 2.708740 2.574448 4.743367 6.289317 7.204325 7.422621 2.204764 3.500533 1.101216 5.631982 6.733770 4.800584 4.706846 4.544708 4.499079 7.325054 8.453892 2.482513 2.236408 6.663946 6.957052 8.271908 7.236272 3.768396 4.381607 3.821830 1.787786 0.000000 5.242901 5.251979 9.553787 5.598505 6.964594 4.647840 6.103777 5.434811 8.006378 3.331723 3.903670 5.175508 7.408970 7.711078 8.341769 2.171780 2.693046 1.107598 5.355206 6.910446 5.334394 4.712525 5.823326 6.029474 7.841723 8.989437 3.823668 3.806224 7.967294 7.314760 8.706643 7.974567 2.538953 3.755686 2.910091 1.775276 1.783350 0.000000 2.133892 2.668502 6.282631 4.165111 4.513974 4.936349 5.118500 6.008090 4.506457 5.184694 5.603266 2.717790 5.596748 6.031466 5.394253 5.552461 5.820664 6.314631 1.102797 4.088473 5.968283 4.737792 6.866922 6.552565 3.586323 5.190082 5.029387 6.600819 6.487655 6.378119 6.484809 6.654033 5.449611 5.699347 6.918329 7.388781 6.290573 6.197321 0.000000 2.128866 2.740039 7.254778 4.142840 4.941881 4.370720 5.140301 5.623256 5.403100 4.194430 4.787060 2.739178 5.992749 6.328322 6.185931 4.192924 4.423286 4.769509 1.102931 4.539653 5.477555 4.130876 6.436202 6.249656 4.718741 6.237448 4.220130 5.633574 6.851747 6.412376 6.991769 6.918883 3.909081 4.558588 5.472182 5.844201 4.854831 4.499712 1.797522 0.000000 2.059029 3.785888 7.353140 4.481676 4.713843 4.756229 5.781748 6.571671 5.185141 5.092974 5.967128 3.316604 6.506904 6.041266 6.335660 5.138248 4.926078 6.035124 1.098935 3.960437 5.773362 4.177568 7.244544 7.332185 4.498497 5.756770 5.619004 6.900587 7.503797 6.101278 6.464053 6.856846 4.396668 4.692319 5.969375 7.022413 6.325694 5.782954 1.817829 1.817497 0.000000 C16H22O3 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 0 240.16939999999988 AuxInfo=1/0/N:17,18,14,19,11,8,9,13,6,16,5,10,7,15,12,4,3,2,1/E:(1,2)/CRV:8.3,10.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:41OO1O1CCCC3CCC3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s5;s6;s8s10;s1s2s4;s7;s5;s3s9s13;s10;s16;s16;s1;s5;s6;s6;s8;s8;s9;s9;s11;s11;s13;s14;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6056868 0.2780710 0.2502155 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= 11625 LenP2D= 37849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 8.38D-04 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= 229 229 229 230 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -847.005173358678 -847.142912481407 -0.137739122729 -847.201994760027 -0.059082278621 -846.646177426741 0.555817333287 -847.406065033437 -0.759887606696 -847.438838001125 -0.032772967688 -847.443446304875 -0.004608303751 -847.443779995371 -0.000333690496 -847.443818153152 -0.000038157781 -847.443824372062 -0.000006218910 -847.444279109393 -0.000454737331 -847.444279642826 -0.000000533434 -847.444279621334 0.000000021492 -847.444280073097 -0.000000451762 -847.444280106461 -0.000000033365 -847.444280110121 -0.000000003660 -847.444280110341 -0.000000000220 -847.444280110426 -0.000000000085 -847.444280110414 0.000000000012 -847.444280110 19 8.431786650417e+02 -5.062808733395e+03 1.828155507225e+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= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502033. 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= 1.16D-14 1.00D-09 XBig12= 4.32D+02 1.45D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.95D+02 3.37D+00. 123 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 4.27D-01 4.83D-02. 123 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.67D-04 1.24D-03. 66 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.43D-08 1.01D-05. 5 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.16D-12 6.26D-08. 1 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 7.62D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 564 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.383 5.793 158.171 4.438 9.439 144.198 420.219 15.155 261.319 25.255 24.112 261.387 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4132.200S 2018-03-22T18:34:27.000+01:00 -18.81505 -18.76780 -18.73875 -10.03423 -9.97537 -9.95728 -9.94338 -9.93444 -9.92000 -9.90978 -9.90915 -9.90786 -9.90517 -9.90171 -9.90044 -9.90038 -9.89157 -9.89007 -9.88975 -1.01620 -0.93775 -0.93076 -0.79868 -0.74914 -0.72446 -0.70489 -0.68187 -0.66220 -0.64610 -0.62627 -0.62405 -0.58567 -0.55906 -0.53961 -0.52954 -0.49679 -0.47417 -0.45942 -0.44194 -0.43352 -0.42025 -0.41917 -0.41130 -0.40695 -0.40149 -0.39445 -0.38814 -0.38410 -0.37229 -0.36829 -0.36121 -0.34951 -0.34559 -0.34380 -0.34174 -0.33596 -0.32962 -0.32767 -0.32644 -0.32013 -0.31465 -0.30948 -0.29563 -0.29344 -0.28577 -0.27242 -0.26425 -0.23192 -0.22798 -0.19561 -0.18607 -0.08672 -0.05622 -0.01195 0.01077 0.03948 0.07357 0.07928 0.08150 0.09293 0.09655 0.10587 0.10779 0.12122 0.12324 0.12690 0.12939 0.13119 0.13380 0.13978 0.14485 0.14851 0.15163 0.15476 0.16037 0.16312 0.16508 0.17139 0.17431 0.18399 0.18935 0.19265 0.19733 0.19761 0.20392 0.20475 0.21158 0.21973 0.22536 0.23123 0.23348 0.24442 0.25099 0.25459 0.25668 0.26279 0.26866 0.28834 0.29451 0.29757 0.30785 0.31057 0.31570 0.32520 0.33025 0.33102 0.34042 0.34681 0.35409 0.36131 0.37059 0.37593 0.38010 0.39398 0.40282 0.40939 0.42185 0.42924 0.43314 0.44467 0.45244 0.45758 0.47445 0.48302 0.49374 0.49989 0.50763 0.52027 0.52414 0.52664 0.54215 0.55360 0.56248 0.57152 0.58496 0.59848 0.60182 0.61269 0.64151 0.64414 0.65280 0.69703 0.71681 0.74996 0.76240 0.77013 0.78164 0.80190 0.81716 0.83663 0.84591 0.85537 0.86057 0.87649 0.87782 0.91145 0.92132 0.93901 0.95500 0.97049 0.98598 0.99446 1.01436 1.03039 1.04666 1.05027 1.05607 1.07182 1.07491 1.08917 1.10024 1.11512 1.11799 1.12632 1.13545 1.14100 1.15126 1.15986 1.17143 1.17813 1.19609 1.23906 1.27917 1.29139 1.30586 1.31961 1.33201 1.34584 1.40179 1.41491 1.47373 1.56623 1.70008 1.73539 1.80368 22.35875 22.45892 22.48825 22.50581 22.54965 22.58926 22.60936 22.61177 22.65001 22.66080 22.67036 22.68315 22.70378 22.73002 22.74441 22.79507 41.52225 41.56509 41.58717 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 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 -0.277284 -0.219453 -0.233489 0.087353 -0.138153 -0.686659 0.577430 -0.616459 -0.560573 0.413027 -0.598256 0.191729 -0.589160 -0.756620 0.186002 0.135401 -0.785506 -0.799790 -0.503978 0.249371 0.229728 0.233598 0.217149 0.237524 0.248503 0.244712 0.259339 0.215876 0.261549 0.230618 0.222337 0.230208 0.222872 0.229115 0.222063 0.226834 0.252750 0.219049 0.245158 0.243291 0.232792 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 C C C C C C C C C C C C C C C C -0.277284 -0.219453 -0.233489 0.087353 0.111218 -0.223332 0.577430 -0.161786 -0.067358 0.413027 -0.123041 0.191729 -0.327611 -0.073457 0.186002 0.135401 -0.111457 -0.101157 0.217263 0.00000 2.19120015e+00 4.59382570e-01 9.27734387e-01 2.35383062e+02 5.79335328e+00 1.58170674e+02 4.43814662e+00 9.43865141e+00 1.44197822e+02 -10.2349 -0.0007 -0.0004 0.0005 7.7459 11.9991 33.6949 40.0077 61.5200 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 33.3834 39.9328 61.3579 74.5667 84.9815 98.2399 106.4091 110.7876 125.4031 139.3361 167.2056 180.9614 198.3477 219.2028 223.2208 235.8556 279.2919 293.3312 314.5850 332.7355 344.6030 352.0952 398.7732 422.7490 435.4426 466.9406 475.5469 501.1445 506.3016 540.6732 563.6530 603.2773 615.7838 662.0796 711.8032 712.0601 749.2232 819.0143 833.1988 856.2399 877.9577 884.6614 901.1993 927.6461 934.1688 953.4442 958.6412 975.7080 992.4553 1007.8641 1040.6529 1055.7383 1077.6840 1081.4439 1085.8232 1101.7995 1114.0671 1117.9031 1144.9537 1148.0652 1163.6893 1166.7283 1178.7859 1208.9173 1215.7554 1239.4526 1251.3793 1271.5585 1273.0121 1296.3158 1313.9627 1320.2483 1345.6423 1347.5620 1359.1056 1392.0996 1392.9695 1404.4150 1420.1579 1440.5104 1441.5016 1451.5423 1458.0281 1460.6409 1464.4002 1464.5956 1469.8918 1478.6954 1480.8815 1486.7611 1487.4813 1582.8316 1622.3322 1640.1004 1685.5136 2947.9209 2959.2095 2963.8799 2971.2526 2977.1871 2981.3574 2984.3405 3004.6133 3021.7684 3024.5536 3030.9566 3037.1708 3045.7072 3058.4077 3075.2434 3081.5330 3084.4962 3100.7353 3103.5948 3107.4322 3126.3889 3148.9168 3.8947 4.5141 4.7206 1.1361 2.4717 1.2603 2.0660 2.0381 1.8304 2.9671 2.8276 3.4301 3.4423 2.6720 1.4988 3.0916 2.9182 3.4997 2.7165 3.0479 2.4397 2.8818 2.8405 3.3066 3.1191 3.9677 3.4593 4.0446 3.0224 3.0632 2.8205 3.2906 3.6709 3.8021 3.3334 6.4202 4.7387 3.1415 2.7417 2.2711 1.6312 2.6941 2.1795 1.9426 2.3722 1.3702 1.5542 1.8725 1.6568 2.6141 2.5245 1.8851 1.8973 2.9946 2.0203 2.6465 1.2705 1.9334 1.7519 1.4405 2.1628 2.1005 2.0764 1.6364 1.3958 1.9125 1.6981 2.9349 1.8024 1.4418 1.5629 1.6284 1.4862 1.6184 1.7094 1.2382 1.2021 1.2018 1.1726 1.0792 1.0850 1.0502 1.0670 1.0707 1.0511 1.0710 1.0565 1.0687 1.0583 1.0466 1.0628 9.9280 10.0150 8.3272 7.1779 1.0683 1.0406 1.0407 1.0653 1.0662 1.0613 1.0370 1.0293 1.0849 1.0965 1.0951 1.0989 1.0931 1.0948 1.0984 1.0940 1.0993 1.0940 1.0946 1.1046 1.0920 1.1050 0.0026 0.0042 0.0105 0.0037 0.0105 0.0072 0.0138 0.0147 0.0170 0.0339 0.0466 0.0662 0.0798 0.0756 0.0440 0.1013 0.1341 0.1774 0.1584 0.1988 0.1707 0.2105 0.2661 0.3482 0.3485 0.5097 0.4609 0.5985 0.4565 0.5276 0.5280 0.7056 0.8201 0.9820 0.9951 1.9179 1.5672 1.2416 1.1214 0.9810 0.7408 1.2423 1.0429 0.9849 1.2197 0.7339 0.8415 1.0503 0.9615 1.5645 1.6108 1.2379 1.2983 2.0635 1.4034 1.8929 0.9291 1.4236 1.3531 1.1186 1.7256 1.6846 1.6999 1.4091 1.2155 1.7311 1.5667 2.7958 1.7210 1.4275 1.5898 1.6723 1.5856 1.7315 1.8604 1.4137 1.3743 1.3966 1.3934 1.3194 1.3283 1.3037 1.3365 1.3459 1.3281 1.3535 1.3449 1.3767 1.3674 1.3631 1.3855 14.6548 15.5303 13.1974 12.0147 5.4697 5.3688 5.3862 5.5412 5.5681 5.5582 5.4414 5.4747 5.8367 5.9098 5.9272 5.9721 5.9740 6.0337 6.1200 6.1209 6.1624 6.1969 6.2121 6.2841 6.2885 6.4556 0.5244 1.4645 2.1398 0.0162 0.0889 1.2927 1.3781 0.2849 1.3257 0.9615 0.5840 2.0570 2.9329 2.5818 1.6340 1.9973 2.4676 7.2995 7.5870 3.5184 5.7314 3.8395 1.0796 4.0782 2.2513 5.0858 2.3351 8.5997 5.7805 1.1219 5.0093 2.0047 7.9115 2.6804 0.8493 4.9672 3.6979 3.9760 3.4579 3.3682 9.1613 1.7846 5.2072 7.3921 4.7437 1.5373 5.4240 4.2874 3.4316 32.9036 16.4205 9.8795 0.5157 15.3328 6.2528 109.9280 0.2862 93.3288 30.6113 6.6972 9.9469 17.8292 4.4061 14.8703 21.3638 4.8225 63.9627 11.7816 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