Gaussian 09 GINC-KIMIK2031 CBGUSER 000240198 EM64L-G09RevD.01 2-Feb-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 212.15929999999992 0 1 AuxInfo=1/0/N:12,17,9,10,14,11,13,8,16,6,7,15,5,4,3,2,1/E:(3,4)/CRV:9.3,12.3,16.1,17.1/rA:43O1O1CCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s5;s4;s3;s3;s7;s7;s8;s11;s1s13;s2s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9203.inp" -scrdir="/scratch/" chk=000240198.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 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 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 15 16 4 6 9 10 5 8 18 6 7 19 20 21 11 12 22 13 23 24 25 26 27 28 29 30 14 31 32 33 34 35 15 36 37 16 38 39 17 40 41 42 43 1.2126 1.2117 1.5725 1.5614 1.5241 1.5259 1.5598 1.5244 1.11 1.5489 1.5373 1.1059 1.0932 1.0941 1.5421 1.5336 1.1185 1.5314 1.1095 1.1085 1.0957 1.096 1.0958 1.0972 1.0955 1.0949 1.5314 1.1186 1.1067 1.0954 1.0962 1.0942 1.5197 1.1115 1.1071 1.5101 1.112 1.1085 1.496 1.1027 1.0944 1.113 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 4 4 4 6 6 9 3 3 3 5 5 8 4 4 4 6 6 7 3 3 3 5 5 20 5 5 5 11 11 12 4 4 4 13 13 23 3 3 3 25 25 26 3 3 3 28 28 29 7 7 7 14 14 31 7 7 7 33 33 34 8 8 8 15 15 36 11 11 11 16 16 38 1 1 13 2 2 14 15 15 15 41 41 42 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 10 9 10 10 5 8 18 8 18 18 6 7 19 7 19 19 5 20 21 20 21 21 11 12 22 12 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 13 17 17 14 40 40 41 42 43 42 43 43 89.1359 116.2373 112.6358 113.2434 113.8599 110.383 89.8418 119.4365 110.2513 114.9344 111.7212 109.4328 90.0528 115.0342 112.7291 116.008 111.8966 109.9514 90.6513 114.8903 114.253 114.4438 114.9355 107.2923 109.671 110.1949 108.5723 111.18 108.7393 108.4223 112.2118 109.4647 110.7234 109.8862 109.2195 105.0925 111.9163 111.2858 111.0511 107.5583 107.3656 107.4437 111.0931 112.059 111.5113 106.9851 107.6013 107.3433 112.8218 110.2052 110.2265 108.4875 109.7797 105.0144 111.7819 111.1715 111.5317 107.1483 107.5598 107.4114 112.7883 109.7551 110.3359 108.852 109.1831 105.6683 112.1706 110.2061 110.3108 108.5507 110.2449 105.1064 120.5735 122.0589 117.366 123.4173 121.2751 115.3046 113.5068 111.5878 111.6985 106.5269 107.7657 105.2705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 8 8 8 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 12 12 12 22 22 22 5 5 5 11 11 11 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 31 31 31 32 32 32 8 8 36 36 37 37 11 11 38 38 39 39 1 1 1 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 8 18 5 8 18 5 8 18 5 20 21 5 20 21 5 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 7 19 6 7 19 6 7 19 13 23 24 13 23 24 13 23 24 3 20 21 3 20 21 3 20 21 11 12 22 11 12 22 11 12 22 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 1 17 1 17 1 17 2 40 2 40 2 40 41 42 43 41 42 43 -4.2359 -123.0859 108.9339 111.3958 -7.4542 -135.4344 -119.8317 121.3183 -6.6619 4.2658 121.7482 -113.6103 -114.0751 3.4073 128.0488 118.7356 -123.7819 0.8596 -49.621 70.7588 -169.593 51.5295 171.9093 -68.4425 -179.4778 -59.098 60.5502 -68.0229 51.59 171.9503 -167.6113 -47.9984 72.3619 63.7299 -176.6572 -56.2969 4.2694 123.2421 -109.6041 127.0003 -114.027 13.1268 -107.5385 11.4342 138.588 -89.9161 147.8074 32.4046 165.0815 42.8049 -72.5978 38.4399 -83.8366 160.7606 -4.3002 -122.1735 112.9778 -122.4182 119.7084 -5.1403 110.3317 -7.5416 -132.3903 65.5202 -171.7746 -53.1671 168.7585 -68.5363 50.0712 -63.0302 59.675 178.2825 -167.1995 -45.7692 69.6853 70.6812 -167.8885 -52.434 -48.6155 72.8148 -171.7306 -63.6837 56.0036 175.8563 58.1311 177.8184 -62.3288 177.6169 -62.6957 57.157 -63.6343 57.9183 173.967 58.4025 179.955 -63.9962 173.1951 -65.2523 50.7964 165.8992 44.8314 -70.7847 43.5006 -77.5672 166.8167 -70.7374 168.1948 52.5787 125.2523 -55.2079 3.1896 -177.2706 -111.7045 67.8353 -12.8887 167.7398 109.1277 -70.2438 -136.2419 44.3866 139.2525 -100.3688 17.1665 -40.28 80.0987 -162.366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59088 LenC2= 11093 LenP2D= 35931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.39D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00115 0.00232 0.00308 0.00326 0.00367 0.00420 0.00466 0.00527 0.00614 0.00669 0.00958 0.02360 0.02525 0.02778 0.03061 0.03211 0.03279 0.03354 0.03473 0.03629 0.04101 0.04222 0.04446 0.04719 0.04760 0.04810 0.04875 0.04981 0.05151 0.05207 0.05304 0.05383 0.05431 0.05471 0.05477 0.05540 0.05543 0.05663 0.06052 0.06259 0.06759 0.06992 0.07278 0.07377 0.08243 0.08556 0.08755 0.09024 0.09308 0.09700 0.11149 0.12149 0.12470 0.12558 0.12963 0.13396 0.15505 0.15928 0.15968 0.15988 0.16000 0.16010 0.16018 0.16041 0.16067 0.16126 0.16169 0.16193 0.16540 0.17190 0.17836 0.19350 0.21732 0.21951 0.22227 0.22470 0.22676 0.24289 0.24784 0.25189 0.25842 0.27446 0.27990 0.28593 0.29040 0.29364 0.29514 0.29824 0.30042 0.30323 0.30719 0.31272 0.31533 0.31732 0.32174 0.32308 0.32409 0.32566 0.32642 0.32766 0.32798 0.32925 0.32965 0.32969 0.33087 0.33580 0.33717 0.33979 0.34041 0.34124 0.34158 0.34165 0.34200 0.34242 0.34290 0.34363 0.34368 0.34452 0.36065 0.37485 0.88548 0.99072 RFO step: Lambda=-3.79866904D-08. 1 2 3 0.00153783 0.00000378 0.00000000 0.00000351 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.38789 2.37361 3.01075 2.98248 2.91609 2.90896 2.96979 2.90857 2.09587 2.96456 2.92003 2.09812 2.08628 2.09138 2.92724 2.92377 2.10420 2.95296 2.09368 2.09116 2.09062 2.09193 2.09142 2.09098 2.08889 2.09321 2.90788 2.08826 2.09585 2.09310 2.08912 2.08984 2.89313 2.08735 2.09182 2.87137 2.10561 2.09689 2.88167 2.11880 2.08768 2.09545 2.08185 1.53228 1.99247 2.01657 1.94218 2.02031 1.93130 1.55919 2.10435 1.88843 2.07115 1.90255 1.90814 1.55149 2.06167 1.93015 2.05666 1.93719 1.90409 1.57040 2.02660 1.95583 2.04917 1.94738 1.89809 1.92539 1.93191 1.87008 1.96798 1.87587 1.88871 1.98445 1.91432 1.91921 1.90477 1.88798 1.84799 1.95485 1.94940 1.91851 1.88420 1.87548 1.87822 1.94382 1.94024 1.93601 1.87201 1.88343 1.88560 2.00560 1.90160 1.91272 1.87767 1.90699 1.85289 1.93116 1.93356 1.95818 1.87992 1.88234 1.87570 1.94823 1.91146 1.89895 1.89180 1.91396 1.89888 1.98803 1.93414 1.96622 1.85466 1.88213 1.82847 2.11147 2.11727 2.05383 2.18051 2.09570 2.00686 1.94531 1.93391 1.91845 1.86713 1.92023 1.87703 -0.26125 -2.41485 1.65546 1.70017 -0.45343 -2.66631 -2.31402 1.81557 -0.39731 0.26170 2.37057 -1.71695 -1.74757 0.36131 2.55697 2.31103 -1.86328 0.33238 -0.87631 1.23973 -2.95991 0.82427 2.94030 -1.25934 3.09631 -1.07084 1.01270 -1.25482 0.83173 2.93022 -3.00982 -0.92327 1.17523 1.04337 3.12991 -1.05478 0.26271 2.37950 -1.69303 2.44410 -1.72230 0.48835 -1.64053 0.47626 2.68691 -1.42074 2.72451 0.69907 2.97896 0.84102 -1.18442 0.78310 -1.35485 2.90290 -0.26525 -2.35461 1.72115 -2.38640 1.80742 -0.40000 1.68384 -0.40553 -2.61295 1.01966 -3.07307 -1.01726 2.85090 -1.24183 0.81398 -1.20346 0.98700 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-0.00507 2.38793 2.37365 3.01072 2.98248 2.91616 2.90889 2.96989 2.90851 2.09586 2.96461 2.92004 2.09811 2.08627 2.09142 2.92725 2.92384 2.10420 2.95316 2.09367 2.09117 2.09062 2.09194 2.09142 2.09098 2.08892 2.09320 2.90787 2.08826 2.09583 2.09311 2.08913 2.08984 2.89305 2.08734 2.09181 2.87134 2.10556 2.09694 2.88168 2.11884 2.08774 2.09543 2.08180 1.53227 1.99242 2.01647 1.94208 2.02050 1.93136 1.55920 2.10453 1.88838 2.07090 1.90255 1.90823 1.55142 2.06175 1.93014 2.05658 1.93727 1.90409 1.57042 2.02666 1.95579 2.04923 1.94727 1.89810 1.92543 1.93182 1.87005 1.96806 1.87584 1.88874 1.98482 1.91418 1.91924 1.90460 1.88783 1.84800 1.95479 1.94940 1.91850 1.88425 1.87551 1.87822 1.94378 1.94025 1.93614 1.87192 1.88348 1.88556 2.00566 1.90153 1.91282 1.87767 1.90694 1.85285 1.93115 1.93354 1.95825 1.87992 1.88235 1.87565 1.94818 1.91137 1.89875 1.89189 1.91415 1.89895 1.98796 1.93428 1.96605 1.85489 1.88200 1.82846 2.11147 2.11730 2.05380 2.18050 2.09571 2.00686 1.94501 1.93394 1.91856 1.86702 1.92015 1.87739 -0.26134 -2.41470 1.65537 1.69995 -0.45342 -2.66652 -2.31430 1.81552 -0.39759 0.26180 2.37077 -1.71673 -1.74740 0.36157 2.55727 2.31105 -1.86317 0.33252 -0.87624 1.23981 -2.95984 0.82425 2.94030 -1.25935 3.09651 -1.07062 1.01291 -1.25328 0.83312 2.93165 -3.00831 -0.92192 1.17661 1.04480 3.13120 -1.05346 0.26280 2.37948 -1.69300 2.44432 -1.72219 0.48851 -1.64039 0.47629 2.68698 -1.42111 2.72418 0.69879 2.97864 0.84075 -1.18464 0.78290 -1.35500 2.90280 -0.26533 -2.35480 1.72100 -2.38651 1.80721 -0.40017 1.68372 -0.40575 -2.61313 1.01939 -3.07327 -1.01749 2.85054 -1.24212 0.81365 -1.20377 0.98676 3.04253 -3.05716 -0.94925 1.07115 1.05619 -3.11909 -1.09869 -1.02387 1.08403 3.10443 -1.14568 0.93806 3.03435 1.02064 3.10438 -1.08252 3.09319 -1.10625 0.99003 -1.16616 0.92900 3.00245 0.97700 3.07215 -1.13758 2.97973 -1.20830 0.86515 2.82977 0.73930 -1.30287 0.70883 -1.38164 2.85937 -1.29541 2.89731 0.85513 1.75680 -1.34770 -0.34976 2.82892 -2.42078 0.75790 -0.12586 3.03285 2.00889 -1.11559 -2.32149 0.83722 2.43010 -1.77625 0.29655 -0.74872 1.32813 -2.88227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.009733 0.001538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.842796e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 15 16 4 6 9 10 5 8 18 6 7 19 20 21 11 12 22 13 23 24 25 26 27 28 29 30 14 31 32 33 34 35 15 36 37 16 38 39 17 40 41 42 43 1.2636 1.2561 1.5932 1.5783 1.5431 1.5394 1.5715 1.5392 1.1091 1.5688 1.5452 1.1103 1.104 1.1067 1.549 1.5472 1.1135 1.5626 1.1079 1.1066 1.1063 1.107 1.1067 1.1065 1.1054 1.1077 1.5388 1.1051 1.1091 1.1076 1.1055 1.1059 1.531 1.1046 1.1069 1.5195 1.1142 1.1096 1.5249 1.1212 1.1048 1.1089 1.1017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 4 4 4 6 6 9 3 3 3 5 5 8 4 4 4 6 6 7 3 3 3 5 5 20 5 5 5 11 11 12 4 4 4 13 13 23 3 3 3 25 25 26 3 3 3 28 28 29 7 7 7 14 14 31 7 7 7 33 33 34 8 8 8 15 15 36 11 11 11 16 16 38 1 1 13 2 2 14 15 15 15 41 41 42 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 6 9 10 9 10 10 5 8 18 8 18 18 6 7 19 7 19 19 5 20 21 20 21 21 11 12 22 12 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 13 17 17 14 40 40 41 42 43 42 43 43 87.7932 114.1604 115.5411 111.279 115.7551 110.6552 89.3353 120.5704 108.1991 118.6683 109.0079 109.3284 88.8936 118.1251 110.5896 117.8378 110.9929 109.0966 89.9773 116.1155 112.061 117.4091 111.5767 108.7524 110.3169 110.6905 107.1475 112.7572 107.4793 108.2154 113.7003 109.6824 109.9625 109.135 108.1733 105.8817 112.0044 111.6922 109.9224 107.9569 107.4573 107.6143 111.3729 111.1677 110.9254 107.2585 107.9126 108.0371 114.9126 108.9538 109.5907 107.5824 109.2627 106.163 110.6474 110.7851 112.1953 107.7114 107.8504 107.4698 111.6252 109.5188 108.8015 108.3922 109.6619 108.7981 113.9055 110.8179 112.6562 106.2639 107.8379 104.7634 120.9782 121.3108 117.6759 124.9338 120.0749 114.9844 111.4582 110.8046 109.9189 106.9786 110.021 107.5461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 6 6 6 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 8 8 8 18 18 18 3 3 3 5 5 5 18 18 18 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 5 5 5 12 12 12 22 22 22 5 5 5 11 11 11 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 31 31 31 32 32 32 8 8 36 36 37 37 11 11 38 38 39 39 1 1 1 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 5 8 18 5 8 18 5 8 18 5 20 21 5 20 21 5 20 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 6 7 19 6 7 19 6 7 19 13 23 24 13 23 24 13 23 24 3 20 21 3 20 21 3 20 21 11 12 22 11 12 22 11 12 22 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 1 17 1 17 1 17 2 40 2 40 2 40 41 42 43 41 42 -14.9684 -138.3606 94.8512 97.4124 -25.9798 -152.7681 -132.5835 104.0242 -22.764 14.9943 135.8239 -98.3738 -100.1282 20.7014 146.5036 132.4123 -106.7581 19.0441 -50.2086 71.0311 -169.5905 47.2272 168.467 -72.1546 177.4054 -61.3548 58.0236 -71.8959 47.6544 167.8893 -172.4497 -52.8994 67.3355 59.7806 179.3309 -60.4342 15.0524 136.3355 -97.0037 140.0366 -98.6803 27.9806 -93.9955 27.2877 153.9485 -81.4023 156.1028 40.0537 170.682 48.187 -67.862 44.8681 -77.6269 166.324 -15.1975 -134.9094 98.6147 -136.7306 103.5575 -22.9184 96.477 -23.2349 -149.7108 58.4221 -176.0737 -58.2847 163.3443 -71.1516 46.6374 -68.9533 56.5509 174.3399 -175.1464 -54.3715 61.3909 60.5294 -178.6957 -62.9334 -58.646 62.1289 177.8912 -65.6244 53.7663 173.8762 58.4944 177.8852 -62.0049 177.2416 -63.3677 56.7422 -66.8889 53.1531 171.9587 55.9071 175.9491 -65.2453 170.6635 -69.2945 49.5111 162.0459 42.2921 -74.7169 40.522 -79.2318 163.7592 -74.3169 165.9293 48.9202 100.7519 -77.1192 -19.9503 162.1785 -138.5971 43.5317 -7.2892 173.6726 115.005 -64.0332 -133.1106 47.8512 139.5411 -101.4466 17.285 -42.5952 76.4171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,9,10,14,11,13,8,16,6,7,15,5,4,3,2,1/E:(3,4)/CRV:9.3,12.3,16.1,17.1/rA:43O1O1CCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s5;s4;s3;s3;s7;s7;s8;s11;s1s13;s2s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.993399 0.000000 4.596967 6.568598 0.000000 3.685911 5.067601 1.572492 0.000000 5.070283 5.080469 2.211799 1.559765 0.000000 5.727827 6.526119 1.561364 2.199213 1.548939 0.000000 5.382310 4.284766 3.417647 2.612557 1.537293 2.617394 0.000000 3.497963 5.041644 2.674451 1.524401 2.600280 3.426965 3.682129 0.000000 5.256236 7.661361 1.524079 2.629558 3.299065 2.576600 4.723887 3.000826 0.000000 4.472375 7.084979 1.525853 2.578348 3.353743 2.587173 4.122926 3.761841 2.504191 0.000000 5.035794 2.798080 4.400908 3.127970 2.517442 3.936444 1.542137 3.684743 5.604262 5.127437 0.000000 6.915865 5.204238 4.429228 3.940842 2.518509 3.175410 1.533585 4.958942 5.608884 5.171748 2.537521 0.000000 2.377962 5.321442 3.485938 2.536492 3.938018 4.615171 4.821827 1.531353 3.676725 4.100102 4.639113 6.238141 0.000000 5.640660 2.400817 5.626913 4.429321 3.887701 5.137788 2.560320 5.063092 6.952217 6.072429 1.531370 3.152587 5.791062 0.000000 1.212628 4.391397 4.251476 3.077058 4.392704 5.258347 4.815089 2.541135 4.843808 4.536307 4.338312 6.324364 1.519714 5.152076 0.000000 5.606110 1.211711 6.626346 5.247449 4.997883 6.364693 3.888205 5.541516 7.863303 7.060660 2.524015 4.588271 5.998733 1.510057 5.113901 0.000000 2.373706 3.119078 5.132184 3.683715 4.607998 5.803603 4.712143 3.075852 5.847826 5.601994 3.782458 6.127902 2.576407 4.415033 1.496046 4.040020 0.000000 2.966499 4.572245 2.216572 1.110004 2.224069 2.883396 2.656675 2.163752 3.449828 2.574141 2.970532 4.143893 2.625765 3.987808 2.599005 4.716055 3.227565 0.000000 5.662580 5.238543 2.919037 2.233595 1.105933 2.213591 2.178673 2.668407 3.599043 4.269057 2.782697 2.759509 4.172616 4.258896 4.801845 5.254257 4.846525 3.071054 0.000000 6.624519 7.310759 2.251573 3.014503 2.235065 1.093154 3.379308 3.945679 2.655498 3.381117 4.664985 3.579876 5.232226 5.929441 6.069533 7.166206 6.594728 3.864933 2.417581 0.000000 6.172585 6.831367 2.244646 2.944859 2.241725 1.094131 2.714458 4.343011 3.391470 2.658014 4.203091 3.036390 5.415861 5.149142 5.860418 6.494269 6.393985 3.310348 3.046201 1.761577 0.000000 5.132464 4.551349 3.389997 2.800974 2.170132 2.790392 1.118457 4.103712 4.860873 3.662800 2.176549 2.164931 5.001950 2.713769 4.814320 4.055158 4.880046 2.487082 3.092732 3.736160 2.552793 0.000000 3.909392 4.289858 3.536486 2.163751 2.726672 3.924613 3.530925 1.109452 3.968832 4.669027 3.151274 4.724955 2.175257 4.534277 2.785064 4.866825 2.735005 2.660411 2.520437 4.399961 4.813513 4.155781 0.000000 4.405949 6.001690 2.790362 2.179106 2.970670 3.502337 4.305785 1.108512 2.565426 4.072202 4.485783 5.382174 2.165976 5.949267 3.485086 6.495302 4.060946 3.073367 2.767682 3.723009 4.542364 4.826461 1.760719 0.000000 5.704217 7.615168 2.184013 2.841232 3.247316 2.788457 4.775941 2.843121 1.095678 3.472814 5.546825 5.542149 3.771782 6.999994 5.076628 7.872590 5.894475 3.853884 3.194149 2.580303 3.778994 5.154238 3.636340 2.080064 0.000000 4.775441 7.842637 2.176394 2.988691 4.034658 3.527603 5.404419 3.028290 1.095965 2.758159 6.099004 6.457005 3.233423 7.414035 4.464662 8.171758 5.642924 3.628137 4.354293 3.733524 4.297446 5.470257 4.100161 2.629243 1.768099 0.000000 6.173981 8.624341 2.173340 3.563691 4.002380 2.906260 5.364708 4.087504 1.095806 2.766150 6.422269 6.064421 4.736159 7.724547 5.865847 8.739835 6.906915 4.318297 4.322143 2.750034 3.503076 5.422809 5.028716 3.611794 1.765790 1.766905 0.000000 3.808494 7.194176 2.176472 2.902173 4.048124 3.529363 4.827416 3.765274 2.793635 1.097183 5.593755 6.034564 3.678740 6.508928 4.059752 7.311072 5.315578 2.723313 4.908800 4.300873 3.724688 4.360224 4.754171 4.126920 3.796736 2.598060 3.172213 0.000000 4.464431 6.619208 2.187207 2.787563 3.344689 2.780030 3.689884 4.159659 3.472677 1.095492 4.700887 4.732838 4.516723 5.420290 4.620595 6.453814 5.523401 2.437850 4.398592 3.743010 2.523852 2.980941 4.903926 4.679422 4.337134 3.786226 3.763322 1.762428 0.000000 5.480331 8.124848 2.179992 3.533522 4.082005 2.956901 4.874907 4.681346 2.739758 1.094937 6.034852 5.708007 5.055186 6.961961 5.589939 8.037398 6.688853 3.646944 4.936998 3.509104 2.838058 4.399356 5.613070 4.815054 3.762680 3.068595 2.548340 1.768969 1.764687 0.000000 4.001727 2.469141 4.142820 2.668074 2.657113 4.088597 2.195703 2.962454 5.267092 4.825763 1.118619 3.499373 3.677043 2.163977 3.250891 2.638250 2.679404 2.364011 2.976952 4.890631 4.502055 2.607852 2.439689 3.912745 5.255654 5.575997 6.192691 5.086700 4.496711 5.835033 0.000000 5.718094 2.989146 4.916049 3.633738 2.845087 4.337071 2.186995 3.874863 5.927176 5.870735 1.106658 2.730775 4.971460 2.171814 4.849308 2.865015 4.133946 3.741569 2.661345 4.854841 4.748224 3.097406 3.107807 4.506149 5.663070 6.462316 6.762022 6.355425 5.577829 6.745469 1.765617 0.000000 7.397328 5.334354 4.892376 4.313364 2.814216 3.618169 2.190581 5.059112 5.873234 5.865558 2.791803 1.095440 6.446698 3.555240 6.654834 4.824316 6.333821 4.697160 2.603463 3.777234 3.724172 3.094838 4.663419 5.348788 5.599150 6.742085 6.363754 6.700854 5.571644 6.408553 3.758077 2.528574 0.000000 7.382636 6.222859 4.261089 4.175907 2.744058 2.819862 2.183564 5.338681 5.375618 4.923107 3.497718 1.096232 6.639772 4.139906 6.865835 5.611094 6.871052 4.472535 3.069840 3.067963 2.446402 2.527389 5.295692 5.629474 5.375186 6.317047 5.640360 5.901904 4.532085 5.261198 4.343987 3.745168 1.763476 0.000000 7.383484 5.143595 5.326860 4.774910 3.482453 4.139188 2.186521 5.811325 6.597631 5.883788 2.820660 1.094193 6.987721 2.862530 6.871734 4.311230 6.546928 4.776570 3.785160 4.608676 3.826152 2.495652 5.511760 6.341017 6.594197 7.408211 7.045397 6.721240 5.281231 6.423217 3.879515 3.088939 1.766494 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0.12305 1.17426 0.81416 0.72150 0.66647 0.90963 0.87237 0.89305 0.15155 0.10188 0.16131 1.17422 0.81421 0.72695 0.70936 0.90351 0.92279 0.90161 0.19813 0.25563 0.19047 1.17423 0.81420 0.72830 0.71384 0.91850 0.92483 0.88184 0.22798 0.25201 0.15832 1.17426 0.81411 0.72069 0.63905 0.88548 0.90010 0.88163 0.11598 0.12359 0.13577 1.17421 0.81425 0.72490 0.69677 0.90695 0.89771 0.92066 0.21090 0.18182 0.23760 1.17426 0.81410 0.72624 0.64910 0.90097 0.87841 0.90737 0.17734 0.12998 0.16122 1.17424 0.81415 0.72798 0.62686 0.90898 0.88201 0.90268 0.16702 0.09839 0.17858 1.17462 0.81383 0.79742 0.32486 0.88998 0.74118 0.83829 0.05780 0.12663 0.04816 1.17462 0.81394 0.80050 0.46097 0.84862 0.89326 0.75249 0.13203 0.09087 0.11158 1.17415 0.81421 0.72668 0.70669 0.89438 0.92943 0.93392 0.13658 0.23398 0.23747 0.51837 0.22834 0.51920 0.23384 0.52094 0.24596 0.51952 0.24729 0.51422 0.29372 0.51520 0.25838 0.51511 0.26920 0.51722 0.27152 0.51557 0.26946 0.51459 0.26195 0.51364 0.26020 0.51681 0.26773 0.51564 0.27352 0.51416 0.27412 0.51346 0.27080 0.51513 0.27162 0.51525 0.25001 0.51772 0.26586 0.50872 0.26227 0.50963 0.26861 0.50318 0.25690 0.50774 0.25434 0.52024 0.29778 0.51066 0.25489 0.50059 0.23449 0.50584 0.24216 2.5343 -3.4493 1.0474 4.4065 -102.2761 -117.9534 -103.8369 1.5692 -10.4288 5.7376 5.7460 -9.9313 4.1852 1.5692 -10.4288 5.7376 55.5824 -31.3120 13.1701 0.9901 -21.9617 -8.1901 20.0023 -2.2035 23.9720 -20.7906 -2990.3066 -2688.1120 -640.7285 -156.4088 142.9368 -166.0483 69.8283 219.8152 14.8928 -1054.6168 -613.1030 -543.9622 2.5256 32.6424 -38.1290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,9,10,14,11,13,8,16,6,7,15,5,4,3,2,1/E:(3,4)/CRV:9.3,12.3,16.1,17.1/rA:43O1O1CCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s5;s4;s3;s3;s7;s7;s8;s11;s1s13;s2s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.242567 0.000000 4.322297 6.731410 0.000000 3.476032 5.168591 1.593220 0.000000 4.865240 5.206998 2.224860 1.571543 0.000000 5.332129 6.639413 1.578258 2.199000 1.568778 0.000000 5.232843 4.381211 3.569486 2.673366 1.545212 2.666966 0.000000 3.387268 4.921185 2.720607 1.539150 2.675733 3.567585 3.669861 0.000000 5.264040 7.670022 1.543131 2.632894 3.145096 2.576791 4.670486 3.070783 0.000000 4.055853 7.483735 1.539357 2.650063 3.516259 2.640431 4.573700 3.717174 2.535095 0.000000 5.002914 2.891062 4.488748 3.145918 2.539551 3.977888 1.549026 3.554816 5.479782 5.492622 0.000000 6.773446 5.322684 4.572165 4.005337 2.543790 3.271003 1.547190 4.980823 5.482628 5.637750 2.578265 0.000000 2.435590 5.386598 3.494012 2.596987 4.046715 4.691899 4.924622 1.562642 3.808910 3.927821 4.684477 6.355316 0.000000 5.818148 2.464191 5.866999 4.561115 3.943474 5.234894 2.602970 4.985402 6.964836 6.708038 1.538782 3.136890 5.935590 0.000000 1.263616 4.658298 4.268998 3.158333 4.539804 5.279500 4.994188 2.559115 4.991781 4.419470 4.539972 6.525807 1.530976 5.485659 0.000000 5.856926 1.256060 6.823639 5.355457 5.073050 6.450558 3.936468 5.430084 7.870766 7.593275 2.563510 4.622416 6.108256 1.519466 5.431521 0.000000 2.434097 3.681079 5.478366 4.116872 5.219101 6.262762 5.360442 3.314252 6.181328 5.821988 4.470423 6.831059 2.614947 5.141309 1.524913 4.686859 0.000000 2.734292 4.815919 2.207299 1.109085 2.198906 2.721830 2.738361 2.174640 3.513051 2.667897 3.095885 4.216105 2.728171 4.276675 2.726193 4.981815 3.710882 0.000000 5.575894 5.442741 2.792725 2.220292 1.110279 2.223011 2.177835 2.777952 3.187010 4.268744 2.846162 2.747582 4.312060 4.295373 5.036858 5.364319 5.585362 3.087964 0.000000 6.372032 7.483337 2.289912 3.129302 2.296622 1.104010 3.359673 4.308959 2.696327 3.341757 4.713572 3.524998 5.510672 5.957186 6.257468 7.243199 7.228472 3.792936 2.508469 0.000000 5.421382 6.799358 2.242274 2.792329 2.227740 1.106712 2.758868 4.303366 3.478813 2.715957 4.186298 3.291941 5.269916 5.209786 5.594644 6.481738 6.585407 2.899412 3.099947 1.797005 0.000000 4.913503 4.609405 3.637041 2.887434 2.154560 2.796651 1.113496 4.098839 4.979190 4.283796 2.162292 2.170421 5.109260 2.818255 4.944061 4.106013 5.415324 2.557948 3.075334 3.641336 2.470158 0.000000 3.756269 3.992432 3.605458 2.178342 2.860134 4.114687 3.469515 1.107928 4.024641 4.667511 2.923045 4.740901 2.191888 4.276534 2.766107 4.565412 2.981241 2.628940 2.818837 4.844492 4.803320 4.039491 0.000000 4.344832 5.753428 2.866573 2.180941 3.005963 3.731180 4.232804 1.106594 2.635918 4.034035 4.245837 5.331301 2.178314 5.741647 3.492107 6.249258 4.214772 3.083718 2.751902 4.221477 4.654718 4.813139 1.767219 0.000000 5.826570 7.480940 2.210081 2.840319 2.974645 2.751197 4.505194 3.044121 1.106310 3.511688 5.228718 5.148627 4.090012 6.746154 5.350697 7.663978 6.340784 3.892479 2.632214 2.656558 3.816075 5.048008 3.795491 2.352833 0.000000 4.956858 7.851822 2.206696 2.996990 3.896793 3.544178 5.392436 2.986498 1.107000 2.817588 5.985140 6.363010 3.311896 7.479716 4.629056 8.215931 5.868739 3.783378 3.929318 3.789981 4.380303 5.674837 4.031005 2.480446 1.790116 0.000000 6.109483 8.676519 2.184029 3.576026 3.884783 2.919368 5.362470 4.169591 1.106731 2.763622 6.351424 5.992392 4.830922 7.797118 5.970749 8.799607 7.224623 4.358019 3.946153 2.727050 3.678256 5.593283 5.117560 3.723752 1.784207 1.786556 0.000000 3.603864 7.680655 2.198966 3.020283 4.219158 3.590932 5.315285 3.679738 2.798900 1.106500 6.010735 6.509624 3.463221 7.246936 3.994423 7.957285 5.490568 2.993424 4.884444 4.285516 3.778311 5.061564 4.707412 3.983656 3.832175 2.627771 3.120946 0.000000 3.746495 7.104517 2.195541 2.832966 3.608752 2.863981 4.316943 4.060975 3.505521 1.105392 5.224045 5.430541 4.225967 6.254372 4.335881 7.128736 5.664406 2.429618 4.554755 3.734012 2.552295 3.777739 4.861203 4.617162 4.373974 3.830634 3.787286 1.781009 0.000000 5.107034 8.506347 2.194206 3.594392 4.189348 2.970858 5.266906 4.681617 2.797862 1.107678 6.354926 6.121023 4.943276 7.555355 5.509089 8.541499 6.925458 3.707009 4.867127 3.365978 2.947398 4.965488 5.648374 4.838488 3.807499 3.185193 2.566894 1.790315 1.790833 0.000000 3.977587 2.543496 4.233180 2.718045 2.720868 4.111511 2.175459 2.911303 5.255975 5.089498 1.105059 3.520193 3.788452 2.148566 3.476325 2.646962 3.389074 2.479179 3.159254 4.994822 4.342604 2.492166 2.277861 3.791969 5.143886 5.581917 6.209398 5.434310 4.807779 6.064001 0.000000 5.599513 3.092811 4.813117 3.483092 2.789348 4.332971 2.186687 3.550465 5.527352 6.015715 1.109074 2.849214 4.820089 2.173459 4.918250 2.931203 4.733884 3.731280 2.644731 4.899216 4.767259 3.086154 2.749537 4.013642 5.069349 6.006990 6.433381 6.488277 5.925109 6.855461 1.770181 0.000000 7.297671 5.461338 4.956379 4.345912 2.845343 3.735817 2.197539 5.059602 5.601963 6.210798 2.829041 1.107622 6.541336 3.479880 6.872070 4.839339 7.078382 4.765720 2.594903 3.799476 4.029410 3.099679 4.712756 5.232568 5.056959 6.463874 6.142987 7.024702 6.161863 6.695005 3.827026 2.651187 0.000000 7.165169 6.341860 4.408891 4.237118 2.751201 2.907233 2.197706 5.401069 5.281253 5.382598 3.536165 1.105515 6.760505 4.156094 7.030454 5.657516 7.530466 4.495213 3.019678 2.930908 2.794323 2.537687 5.366695 5.660984 5.019835 6.266460 5.596329 6.359590 5.214651 5.676193 4.354388 3.842033 1.787183 0.000000 7.274740 5.260532 5.519185 4.863463 3.519409 4.232242 2.215749 5.822646 6.531416 6.454465 2.879362 1.105898 7.116896 2.852515 7.092746 4.345510 7.255346 4.886858 3.797237 4.532183 4.054196 2.515833 5.476676 6.277015 6.238976 7.389935 7.039153 7.328387 6.099141 6.949917 3.881945 3.269742 1.789075 1.783038 0.000000 2.556927 6.363470 3.176613 2.795481 4.333884 4.605593 5.379779 2.194390 3.382344 3.288750 5.414559 6.780691 1.104578 6.701350 2.152003 7.003734 3.509128 2.925604 4.683599 5.380588 5.144046 5.450176 3.101606 2.568905 3.921816 2.721187 4.271733 2.604739 3.730650 4.220564 4.574466 5.630580 7.040638 7.022858 7.595147 0.000000 3.236741 5.703916 4.396129 3.528548 4.852884 5.587624 5.739664 2.186812 4.415370 4.910428 5.328493 7.111953 1.106944 6.557978 2.170172 6.569132 2.773111 3.781874 4.915181 6.312265 6.260878 6.045602 2.546614 2.429177 4.542943 3.767642 5.436984 4.366552 5.296697 5.868343 4.447512 5.277398 7.162350 7.577275 7.883217 1.798169 0.000000 5.764022 3.105182 5.933177 4.763413 4.194637 5.246981 2.754590 5.435507 7.196167 6.561514 2.197293 3.285873 6.272886 1.114240 5.675102 2.120997 5.472829 4.275697 4.775275 6.028192 4.988832 2.524309 4.891971 6.276958 7.122619 7.746636 7.951836 7.152530 5.948381 7.363646 2.632676 3.096672 3.925608 4.135978 2.829540 6.922935 7.020845 0.000000 6.890497 3.211246 6.509049 5.305990 4.417877 5.673484 3.020194 5.751803 7.521769 7.455898 2.216882 2.991809 6.842124 1.109628 6.515912 2.138458 6.156243 5.161402 4.599100 6.235654 5.662039 3.388666 5.014880 6.378635 7.186277 8.126971 8.298521 8.077723 7.046655 8.225156 3.085411 2.484841 3.149160 4.039900 2.471738 7.607197 7.422532 1.761516 0.000000 6.773685 2.060662 7.862270 6.429236 6.075873 7.403733 4.820825 6.549349 8.949226 8.582586 3.563771 5.301183 7.189283 2.237199 6.424804 1.121219 5.599274 6.004585 6.373777 8.172977 7.347458 4.903196 5.682739 7.368478 8.740907 9.319926 9.853937 8.972280 8.047642 9.508759 3.741046 3.911245 5.529270 6.324565 4.817195 8.079198 7.637808 2.557051 2.480012 0.000000 3.255426 4.201868 6.025952 4.707600 5.814560 6.896814 6.089082 3.593775 6.488750 6.465795 5.135465 7.506351 2.795234 5.867865 2.185956 5.324365 1.104754 4.510440 6.003189 7.785669 7.349602 6.286247 3.213146 4.276540 6.555817 6.052378 7.556189 6.042214 6.458039 7.547483 4.117204 5.184533 7.616931 8.228005 7.987383 3.731274 2.496894 6.338033 6.807757 6.224429 0.000000 3.052378 2.636292 5.389760 3.873236 4.685769 5.913566 4.610668 3.181925 6.167978 5.943787 3.530415 6.006182 3.027988 4.122610 2.180851 3.638000 1.108865 3.515097 5.001921 6.855545 6.234827 4.764113 2.542024 4.109730 6.188698 6.032653 7.230748 5.811386 5.742690 7.043292 2.500953 3.759577 6.207965 6.800430 6.363846 4.023700 3.278001 4.563794 5.104113 4.592225 1.779188 0.000000 2.576963 3.869071 6.244086 4.929252 6.014767 6.998298 5.986343 4.319726 7.070347 6.394923 5.072510 7.459080 3.527194 5.485297 2.164190 4.859500 1.101669 4.329715 6.490887 8.017606 7.181643 5.879937 4.016783 5.266968 7.313835 6.759469 8.074638 6.038181 6.087418 7.492178 3.996519 5.471943 7.803262 8.165887 7.764780 4.268342 3.727398 5.668692 6.538032 5.624482 1.807628 1.783204 0.000000 0.4726234 0.3505255 0.2283642 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= 218 218 219 219 219 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59088 LenC2= 11018 LenP2D= 35429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.112901796450 -736.286018728954 -0.173116932504 -736.483205311852 -0.197186582898 -735.593405074680 0.889800237172 -736.498766821667 -0.905361746987 -736.596000578709 -0.097233757043 -736.596606870533 -0.000606291824 -736.596727136126 -0.000120265593 -736.596734197715 -0.000007061589 -736.596753765144 -0.000019567429 -736.596754439771 -0.000000674627 -736.596754291181 0.000000148591 -736.596754521871 -0.000000230691 -736.596754535533 -0.000000013662 -736.596754535857 -0.000000000324 -736.596754535870 -0.000000000013 -736.596754535847 0.000000000023 -736.596754536 17 7.336902099644e+02 -4.341420667032e+03 1.557735722400e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.97074136e-01 -1.35704347e+00 4.12091628e-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 42 43 8 8 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 1 1 1 1 -0.033845254 0.018980392 -0.067385742 -0.024101825 0.047867170 0.037707498 -0.005189016 -0.003069808 -0.005040281 0.005214332 0.002403984 0.005382012 0.004639203 0.000449081 -0.008214597 -0.001748247 -0.005945708 0.002963710 0.001200280 0.000730212 0.006306616 0.002727634 0.001036191 0.008938202 -0.001044411 0.001373163 0.002002405 -0.003081358 0.001265251 -0.002203645 -0.008692040 0.005275353 -0.002015154 -0.000038322 -0.002687288 -0.004219090 -0.013639051 -0.001294577 0.006326823 0.001219666 -0.007333985 0.002412931 0.019175023 -0.012840736 0.054178982 0.021975673 -0.042725848 -0.032690473 0.017401975 0.003973257 -0.002226149 0.000836418 -0.001343130 0.000863822 0.001605097 0.001702591 0.001183098 -0.002515965 -0.005425524 0.005254906 0.001995451 -0.001989145 -0.007361137 -0.000383747 0.000578577 0.004046037 -0.000156066 0.000517504 -0.000835525 0.001182087 0.000397626 -0.001140420 0.001982853 -0.001679657 0.006095819 -0.004954790 0.005443003 0.000323744 -0.002717364 -0.005981051 -0.002107029 -0.003725878 0.005418129 -0.000163810 0.005846638 0.000374930 -0.004183591 -0.004511634 -0.006834725 -0.001175574 0.006145769 -0.011378953 -0.002916172 0.000704640 -0.001319593 0.000961052 0.002062789 0.001275137 0.007319145 -0.003089060 -0.005049392 -0.001631002 0.006223784 -0.001135792 -0.004951297 0.003619110 0.002060877 -0.001416576 0.002563096 0.001926645 0.001799075 0.000712535 0.001922875 -0.000891143 0.002752816 0.002840053 -0.001990840 0.009815931 0.003062720 -0.007284645 -0.000537517 -0.000679476 0.007730297 -0.005291592 0.007128040 0.002905266 -0.002339660 0.000711626 -0.002657549 0.067385742 0.012303342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.616562748921 -736.616578181950 -0.000015433029 -736.616578095330 0.000000086620 -736.616578258278 -0.000000162947 -736.616578306384 -0.000000048107 -736.616578307285 -0.000000000900 -736.616578307371 -0.000000000086 -736.616578307361 0.000000000010 -736.616578307 8 7.327494783291e+02 -4.288994663072e+03 1.532191573327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 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 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 -18.776310 -18.744976 -9.997790 -9.981160 -9.917110 -9.903886 -9.902961 -9.898563 -9.897921 -9.896665 -9.893868 -9.889923 -9.885738 -9.884587 -9.882074 -9.879510 -9.870814 -0.966346 -0.938712 -0.777515 -0.736231 -0.710862 -0.690305 -0.659726 -0.648285 -0.612033 -0.609369 -0.599478 -0.557250 -0.538916 -0.505722 -0.498355 -0.470694 -0.456402 -0.439217 -0.424806 -0.417516 -0.412551 -0.398001 -0.391654 -0.385590 -0.382069 -0.379033 -0.375121 -0.360694 -0.351791 -0.347872 -0.344878 -0.343949 -0.339633 -0.332521 -0.325055 -0.319770 -0.313921 -0.309351 -0.303172 -0.298565 -0.294139 -0.291540 -0.282804 -0.260989 -0.259745 -0.240235 -0.236255 -0.214394 -0.187762 -0.083111 -0.056923 0.065217 0.066620 0.080091 0.084506 0.088215 0.096787 0.100026 0.110516 0.114268 0.116234 0.119313 0.125720 0.130338 0.132383 0.134228 0.140506 0.141847 0.147187 0.152883 0.155856 0.158922 0.164369 0.168970 0.171110 0.180297 0.184531 0.186519 0.189156 0.194875 0.201705 0.206510 0.212762 0.219765 0.220241 0.225878 0.231161 0.236695 0.242485 0.249252 0.254170 0.266192 0.268656 0.276804 0.279652 0.283763 0.292390 0.306350 0.310000 0.318338 0.323425 0.332740 0.337461 0.348451 0.352934 0.357816 0.364803 0.373932 0.377343 0.384650 0.401298 0.412723 0.414601 0.422064 0.428382 0.432531 0.439508 0.445635 0.454055 0.464887 0.477544 0.483293 0.486961 0.493566 0.500512 0.512110 0.518924 0.536033 0.538565 0.543772 0.554665 0.565225 0.603460 0.618722 0.627681 0.666504 0.673551 0.701993 0.723035 0.727211 0.759543 0.764643 0.789389 0.803693 0.818979 0.829688 0.852702 0.884155 0.891229 0.906608 0.913402 0.944437 0.955573 0.973228 0.987520 1.007448 1.019466 1.027146 1.047794 1.056417 1.062238 1.078584 1.088261 1.109511 1.121739 1.127517 1.133823 1.150602 1.157220 1.160069 1.171646 1.177675 1.195533 1.215475 1.225717 1.245137 1.252629 1.287948 1.300441 1.335004 1.351179 1.372761 1.384863 1.452265 1.515547 1.621766 1.635058 1.699116 22.411698 22.434194 22.493227 22.535235 22.591830 22.613976 22.628769 22.631677 22.654084 22.659415 22.676610 22.680156 22.708366 22.718072 22.767938 41.488425 41.551692 29.117531 29.117149 15.956789 15.957670 15.955648 15.960027 15.958681 15.956010 15.957400 15.957077 15.957586 15.957045 15.954611 15.956638 15.956747 15.956339 15.956222 2.681337 2.635681 1.301650 1.377786 1.439545 1.444075 1.451478 1.392868 1.374670 1.324877 1.449873 1.451204 1.376837 1.523153 1.194143 1.364732 1.307939 1.164645 1.085186 1.017944 1.198859 1.253465 1.161013 1.385706 1.078749 1.403937 1.429254 1.075491 1.334250 1.149725 1.069122 1.334893 1.315622 1.366476 1.268894 1.446686 1.177582 1.243889 1.253786 1.270421 1.242541 1.655419 1.171497 1.293503 1.404808 1.419297 1.516902 2.199027 2.305131 1.985289 2.024678 1.108053 1.143087 1.081690 1.066203 1.067874 1.110460 1.159476 1.162015 1.245809 1.149807 1.053809 1.143075 1.094258 1.158879 1.195692 1.237415 1.216230 1.159163 1.128971 1.137363 1.043818 1.257905 1.149903 1.028424 1.146942 1.137260 1.269922 1.163699 1.164679 1.126074 1.114074 1.341358 1.367116 1.406860 1.297163 1.308748 1.429907 1.427243 1.437013 1.435979 1.453694 1.404431 1.366468 1.416516 1.361519 1.438177 1.532416 1.527290 1.654366 1.820281 1.691213 1.770194 1.375788 1.620331 1.640585 1.919512 1.890268 1.777502 1.783259 1.753909 1.978537 2.377487 2.021620 2.382657 2.097949 2.068202 2.324317 2.106078 2.017708 2.260390 2.123026 2.400139 2.558383 2.634414 2.741944 2.276954 2.150926 1.879658 2.222077 2.113553 2.478365 1.860094 1.821843 1.955525 2.278040 2.110486 2.095904 2.067870 2.421303 2.274543 2.457775 2.454608 2.562408 2.617895 2.685668 2.760444 2.838601 2.813271 2.935542 2.836571 2.963040 3.053327 3.064101 3.009347 2.871649 2.680364 3.056690 2.845655 2.755745 2.856568 2.674200 2.603541 2.637766 2.685796 2.713467 2.651601 2.743997 2.676374 2.608743 2.649717 2.723738 2.693354 2.746833 2.806197 2.915946 2.723902 2.814269 2.727145 2.740943 2.798843 2.907477 2.894594 2.920528 3.153057 4.403824 3.778476 4.971749 57.411930 57.412383 57.416904 57.412311 57.406080 57.401687 57.388016 57.391720 57.392198 57.401810 57.394598 57.391113 57.385694 57.385690 57.375784 105.848365 105.844318 7.327494783291D+02 PT6244.100S Fri Feb 2 01:32:00 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O 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 H H H H -0.180206 -0.164955 0.477092 -0.243335 -0.060416 -0.695151 -0.097171 -0.466182 -0.796884 -0.794036 -0.390660 -0.765770 -0.519001 -0.480885 0.187223 -0.078872 -0.787476 0.253289 0.246961 0.233099 0.233191 0.192054 0.226421 0.215688 0.211260 0.214966 0.223459 0.226166 0.215457 0.210848 0.211722 0.215741 0.213253 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33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 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 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 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13255 0.85914 0.97715 0.86358 1.14221 1.13171 1.08939 0.38160 0.40059 0.24347 1.13256 0.85915 0.97926 0.86848 1.19009 1.18400 0.98445 0.36901 0.31393 0.32412 1.17442 0.81397 0.72635 0.49274 0.85155 0.83538 0.85850 -0.06298 0.02184 -0.10345 1.17436 0.81396 0.71986 0.64616 0.84570 0.86248 0.89438 0.05126 0.02906 0.18139 1.17437 0.81400 0.72358 0.58878 0.85922 0.84808 0.89176 0.04418 0.02855 0.11615 1.17433 0.81413 0.72319 0.67453 0.84741 0.88701 0.90964 0.11825 0.23917 0.23138 1.17436 0.81404 0.72441 0.59382 0.86594 0.84977 0.89106 0.04682 0.00658 0.13292 1.17430 0.81415 0.72228 0.67683 0.90007 0.85856 0.89715 0.16649 0.11485 0.17951 1.17426 0.81424 0.72497 0.71321 0.90506 0.91319 0.88606 0.22333 0.24930 0.17822 1.17426 0.81424 0.72658 0.71095 0.90041 0.91581 0.88946 0.21052 0.22686 0.19157 1.17427 0.81419 0.72215 0.63218 0.87044 0.90346 0.89345 0.08488 0.13468 0.16216 1.17425 0.81428 0.72315 0.71117 0.90320 0.88878 0.91345 0.21395 0.18061 0.24003 1.17428 0.81413 0.72600 0.65617 0.90201 0.87586 0.89553 0.16747 0.13270 0.13918 1.17426 0.81416 0.72749 0.63932 0.90505 0.87304 0.90529 0.15080 0.08721 0.20089 1.17474 0.81388 0.79910 0.35401 0.79221 0.76822 0.85607 0.09782 0.10969 0.02666 1.17472 0.81396 0.79933 0.48185 0.87147 0.88303 0.69437 0.12662 0.08254 0.13684 1.17419 0.81428 0.72606 0.71217 0.90108 0.90249 0.93592 0.17884 0.20211 0.22758 0.51591 0.22276 0.51687 0.24155 0.51672 0.25608 0.51347 0.27243 0.51583 0.28154 0.51519 0.25022 0.51552 0.25474 0.51299 0.26875 0.51140 0.27528 0.51035 0.27287 0.51036 0.27376 0.51172 0.26829 0.51026 0.28621 0.51481 0.25409 0.51288 0.27593 0.51049 0.28255 0.51151 0.25288 0.51318 0.27072 0.51042 0.25572 0.51108 0.27896 0.50231 0.25840 0.50657 0.25215 0.51135 0.31333 0.50725 0.26688 0.49874 0.22213 0.50531 0.24435 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O 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 H H H H -0.221389 -0.205071 0.391649 -0.218631 -0.088666 -0.619037 -0.099713 -0.504181 -0.781836 -0.760650 -0.391866 -0.762870 -0.483334 -0.477494 0.207618 -0.064724 -0.774732 0.261325 0.241579 0.227201 0.214103 0.202625 0.234595 0.229736 0.218258 0.213321 0.216780 0.215875 0.219994 0.203528 0.231101 0.211189 0.206963 0.235606 0.216102 0.233855 0.209962 0.239293 0.241279 0.175323 0.225862 0.279127 0.250342 0.00000 9.41445291e-01 -1.06573156e+00 6.09797785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3929 -2.7088 1.5500 3.9327 -100.7846 -113.2692 -106.5914 -2.0629 -10.8816 5.7583 6.0971 -6.3875 0.2904 -2.0629 -10.8816 5.7583 65.9076 -0.5439 20.6139 -15.0433 -19.4532 -4.1435 19.2893 -3.0861 22.3010 -20.6268 -3176.8248 -2740.9454 -596.4809 -145.6589 76.7994 -188.9694 43.3869 170.3427 25.2795 -1123.8445 -665.9046 -565.3415 4.2912 20.6189 -31.7048 0 -736.6165783 7.252E-9 1.486E-5 4.5330616,-4.7489334,0.2158718,-1.5337122,-8.0901891,4.2811521 C01[X(C15H26O2)] 0.9414453 -1.0657316 0.6097978 @ -0.000007115 0.000028630 0.000028063 0.000013559 -0.000019978 -0.000025015 0.000004824 -0.000018746 -0.000012347 -0.000029670 0.000040154 -0.000005779 0.000038579 -0.000030726 0.000020623 -0.000004900 0.000016405 0.000006123 -0.000038202 -0.000000178 0.000000570 -0.000011327 -0.000055222 -0.000001198 -0.000011512 -0.000008591 0.000027874 0.000016411 0.000001899 0.000012767 -0.000003924 -0.000011807 -0.000000297 0.000018118 -0.000010833 -0.000006854 0.000026971 0.000004478 -0.000027815 0.000000035 0.000009722 -0.000011845 -0.000021635 -0.000018882 0.000001835 -0.000000351 0.000032463 0.000044378 0.000018930 -0.000004940 -0.000035083 0.000000185 0.000004289 -0.000001621 0.000005557 0.000002389 -0.000010508 0.000008036 0.000003355 -0.000008296 0.000000446 0.000007669 -0.000013096 0.000001240 0.000008304 -0.000005439 -0.000004282 0.000003792 0.000003524 0.000002131 -0.000006038 0.000005835 0.000005163 -0.000004685 -0.000016112 0.000005282 -0.000016498 -0.000011920 0.000004592 -0.000004578 -0.000008574 0.000003020 -0.000000555 0.000002364 -0.000007809 0.000000696 -0.000007505 -0.000000889 0.000003832 -0.000008981 0.000011722 -0.000000601 0.000005954 0.000000300 -0.000004112 -0.000003677 0.000001596 0.000000268 -0.000009779 0.000005230 0.000004668 -0.000008425 -0.000002570 0.000010242 -0.000002683 -0.000000575 0.000002123 0.000014434 -0.000009820 0.000000135 0.000015366 0.000001224 -0.000000211 -0.000003563 -0.000000003 0.000011714 -0.000001490 -0.000010386 0.000011972 -0.000004039 -0.000010448 0.000006484 0.000014689 -0.000013453 0.000012424 0.000031449 -0.000004282 -0.000010925 0.000016093 212.15929999999992 AuxInfo=1/0/N:12,17,9,10,14,11,13,8,16,6,7,15,5,4,3,2,1/E:(3,4)/CRV:9.3,12.3,16.1,17.1/rA:43O1O1CCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s5;s4;s3;s3;s7;s7;s8;s11;s1s13;s2s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000240198 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:12,17,9,10,14,11,13,8,16,6,7,15,5,4,3,2,1/E:(3,4)/CRV:9.3,12.3,16.1,17.1/rA:43O1O1CCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s5;s4;s3;s3;s7;s7;s8;s11;s1s13;s2s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10202.inp" -scrdir="/scratch/" chk=000240198-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 000240198 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 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 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000186 0.000062 0.117315 0.026139 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.969645e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1287.4370074979 222 512 222 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,9,10,14,11,13,8,16,6,7,15,5,4,3,2,1/E:(3,4)/CRV:9.3,12.3,16.1,17.1/rA:43O1O1CCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s5;s4;s3;s3;s7;s7;s8;s11;s1s13;s2s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.242567 0.000000 4.322297 6.731410 0.000000 3.476033 5.168592 1.593221 0.000000 4.865240 5.206998 2.224860 1.571543 0.000000 5.332130 6.639413 1.578258 2.199000 1.568778 0.000000 5.232843 4.381211 3.569485 2.673365 1.545212 2.666965 0.000000 3.387268 4.921185 2.720607 1.539150 2.675734 3.567585 3.669860 0.000000 5.264040 7.670023 1.543131 2.632895 3.145096 2.576791 4.670486 3.070784 0.000000 4.055853 7.483736 1.539358 2.650064 3.516259 2.640432 4.573700 3.717174 2.535096 0.000000 5.002914 2.891062 4.488748 3.145918 2.539551 3.977888 1.549026 3.554816 5.479782 5.492623 0.000000 6.773447 5.322684 4.572165 4.005337 2.543790 3.271003 1.547191 4.980823 5.482628 5.637752 2.578265 0.000000 2.435590 5.386598 3.494012 2.596987 4.046716 4.691900 4.924622 1.562642 3.808911 3.927821 4.684477 6.355316 0.000000 5.818147 2.464191 5.866999 4.561114 3.943474 5.234893 2.602970 4.985401 6.964836 6.708038 1.538782 3.136890 5.935589 0.000000 1.263615 4.658298 4.268997 3.158332 4.539804 5.279500 4.994188 2.559114 4.991781 4.419470 4.539972 6.525807 1.530976 5.485659 0.000000 5.856926 1.256060 6.823639 5.355456 5.073050 6.450557 3.936468 5.430083 7.870766 7.593275 2.563510 4.622416 6.108256 1.519466 5.431521 0.000000 2.434097 3.681080 5.478367 4.116873 5.219101 6.262762 5.360442 3.314252 6.181329 5.821988 4.470423 6.831059 2.614947 5.141309 1.524913 4.686859 0.000000 2.734292 4.815920 2.207299 1.109085 2.198906 2.721830 2.738361 2.174641 3.513051 2.667897 3.095886 4.216105 2.728172 4.276675 2.726193 4.981816 3.710883 0.000000 5.575894 5.442742 2.792726 2.220292 1.110279 2.223011 2.177835 2.777952 3.187010 4.268744 2.846162 2.747582 4.312061 4.295372 5.036858 5.364319 5.585362 3.087965 0.000000 6.372032 7.483337 2.289911 3.129302 2.296621 1.104010 3.359672 4.308958 2.696326 3.341758 4.713572 3.524998 5.510672 5.957186 6.257468 7.243198 7.228472 3.792936 2.508468 0.000000 5.421383 6.799359 2.242273 2.792329 2.227740 1.106711 2.758868 4.303366 3.478813 2.715958 4.186298 3.291941 5.269917 5.209786 5.594644 6.481738 6.585408 2.899412 3.099947 1.797005 0.000000 4.913503 4.609405 3.637041 2.887434 2.154559 2.796650 1.113496 4.098838 4.979190 4.283796 2.162292 2.170421 5.109260 2.818255 4.944060 4.106013 5.415324 2.557948 3.075334 3.641336 2.470159 0.000000 3.756269 3.992432 3.605459 2.178341 2.860134 4.114687 3.469514 1.107928 4.024641 4.667512 2.923044 4.740901 2.191889 4.276533 2.766107 4.565411 2.981242 2.628941 2.818837 4.844491 4.803319 4.039491 0.000000 4.344831 5.753428 2.866573 2.180941 3.005964 3.731180 4.232804 1.106594 2.635919 4.034035 4.245837 5.331302 2.178314 5.741647 3.492107 6.249258 4.214772 3.083719 2.751902 4.221477 4.654718 4.813139 1.767219 0.000000 5.826570 7.480941 2.210081 2.840319 2.974645 2.751197 4.505194 3.044122 1.106310 3.511689 5.228718 5.148628 4.090012 6.746153 5.350697 7.663978 6.340784 3.892479 2.632214 2.656557 3.816075 5.048008 3.795491 2.352833 0.000000 4.956858 7.851823 2.206697 2.996991 3.896794 3.544178 5.392436 2.986499 1.107001 2.817588 5.985141 6.363011 3.311897 7.479716 4.629057 8.215932 5.868740 3.783379 3.929319 3.789981 4.380303 5.674837 4.031006 2.480446 1.790116 0.000000 6.109484 8.676520 2.184029 3.576027 3.884783 2.919368 5.362470 4.169592 1.106730 2.763622 6.351424 5.992393 4.830922 7.797118 5.970749 8.799607 7.224624 4.358019 3.946154 2.727051 3.678256 5.593283 5.117560 3.723752 1.784207 1.786556 0.000000 3.603864 7.680655 2.198967 3.020283 4.219158 3.590932 5.315285 3.679738 2.798900 1.106500 6.010735 6.509624 3.463221 7.246935 3.994422 7.957284 5.490568 2.993423 4.884444 4.285516 3.778311 5.061564 4.707412 3.983656 3.832175 2.627771 3.120947 0.000000 3.746496 7.104518 2.195541 2.832967 3.608751 2.863981 4.316943 4.060975 3.505521 1.105391 5.224045 5.430541 4.225967 6.254372 4.335881 7.128736 5.664406 2.429617 4.554755 3.734012 2.552295 3.777739 4.861203 4.617162 4.373974 3.830634 3.787286 1.781009 0.000000 5.107035 8.506347 2.194207 3.594393 4.189348 2.970859 5.266906 4.681617 2.797863 1.107678 6.354927 6.121024 4.943277 7.555355 5.509088 8.541499 6.925458 3.707009 4.867127 3.365978 2.947398 4.965489 5.648374 4.838488 3.807499 3.185193 2.566895 1.790315 1.790833 0.000000 3.977587 2.543497 4.233180 2.718044 2.720868 4.111511 2.175458 2.911302 5.255975 5.089498 1.105060 3.520193 3.788452 2.148566 3.476324 2.646962 3.389074 2.479180 3.159254 4.994821 4.342604 2.492166 2.277860 3.791969 5.143885 5.581917 6.209398 5.434309 4.807778 6.064001 0.000000 5.599513 3.092811 4.813117 3.483091 2.789349 4.332971 2.186687 3.550464 5.527352 6.015715 1.109074 2.849214 4.820089 2.173459 4.918250 2.931203 4.733884 3.731281 2.644731 4.899216 4.767260 3.086154 2.749536 4.013642 5.069349 6.006990 6.433381 6.488277 5.925109 6.855462 1.770181 0.000000 7.297671 5.461339 4.956379 4.345911 2.845343 3.735817 2.197539 5.059601 5.601963 6.210799 2.829041 1.107621 6.541336 3.479879 6.872069 4.839339 7.078382 4.765720 2.594903 3.799476 4.029410 3.099679 4.712756 5.232568 5.056959 6.463875 6.142987 7.024702 6.161863 6.695005 3.827026 2.651187 0.000000 7.165170 6.341861 4.408890 4.237118 2.751201 2.907232 2.197706 5.401069 5.281253 5.382598 3.536166 1.105516 6.760505 4.156095 7.030453 5.657516 7.530467 4.495213 3.019678 2.930907 2.794323 2.537687 5.366695 5.660985 5.019834 6.266461 5.596329 6.359590 5.214650 5.676193 4.354388 3.842034 1.787183 0.000000 7.274741 5.260532 5.519186 4.863463 3.519409 4.232242 2.215750 5.822646 6.531417 6.454466 2.879363 1.105899 7.116897 2.852515 7.092746 4.345510 7.255346 4.886859 3.797238 4.532183 4.054197 2.515833 5.476676 6.277016 6.238977 7.389936 7.039154 7.328387 6.099141 6.949918 3.881945 3.269742 1.789076 1.783039 0.000000 2.556926 6.363470 3.176613 2.795481 4.333884 4.605593 5.379778 2.194390 3.382345 3.288750 5.414558 6.780691 1.104578 6.701349 2.152003 7.003733 3.509128 2.925604 4.683599 5.380588 5.144046 5.450175 3.101606 2.568905 3.921816 2.721188 4.271734 2.604738 3.730650 4.220564 4.574465 5.630580 7.040638 7.022858 7.595147 0.000000 3.236741 5.703916 4.396129 3.528548 4.852884 5.587624 5.739663 2.186812 4.415370 4.910429 5.328493 7.111953 1.106944 6.557977 2.170172 6.569132 2.773111 3.781875 4.915181 6.312264 6.260878 6.045602 2.546614 2.429176 4.542943 3.767642 5.436985 4.366551 5.296697 5.868343 4.447511 5.277398 7.162350 7.577274 7.883217 1.798169 0.000000 5.764022 3.105182 5.933177 4.763413 4.194637 5.246981 2.754590 5.435506 7.196167 6.561514 2.197293 3.285873 6.272886 1.114241 5.675102 2.120997 5.472829 4.275697 4.775275 6.028191 4.988833 2.524309 4.891970 6.276958 7.122619 7.746637 7.951836 7.152530 5.948381 7.363647 2.632677 3.096672 3.925608 4.135978 2.829539 6.922935 7.020845 0.000000 6.890497 3.211247 6.509050 5.305990 4.417878 5.673484 3.020194 5.751803 7.521769 7.455899 2.216883 2.991809 6.842124 1.109629 6.515912 2.138458 6.156243 5.161402 4.599100 6.235654 5.662039 3.388666 5.014879 6.378636 7.186277 8.126972 8.298522 8.077723 7.046655 8.225157 3.085412 2.484841 3.149160 4.039900 2.471738 7.607197 7.422532 1.761517 0.000000 6.773685 2.060662 7.862271 6.429237 6.075873 7.403734 4.820826 6.549349 8.949227 8.582587 3.563771 5.301184 7.189283 2.237199 6.424804 1.121220 5.599275 6.004585 6.373777 8.172977 7.347458 4.903196 5.682739 7.368479 8.740907 9.319927 9.853938 8.972280 8.047642 9.508760 3.741047 3.911245 5.529270 6.324566 4.817195 8.079198 7.637808 2.557052 2.480013 0.000000 3.255426 4.201868 6.025953 4.707600 5.814561 6.896815 6.089082 3.593775 6.488751 6.465796 5.135465 7.506351 2.795234 5.867865 2.185957 5.324365 1.104754 4.510441 6.003190 7.785669 7.349603 6.286247 3.213147 4.276540 6.555818 6.052379 7.556190 6.042214 6.458040 7.547484 4.117204 5.184533 7.616931 8.228006 7.987383 3.731274 2.496895 6.338033 6.807757 6.224429 0.000000 3.052378 2.636293 5.389760 3.873236 4.685770 5.913566 4.610668 3.181925 6.167979 5.943788 3.530415 6.006183 3.027988 4.122609 2.180852 3.638001 1.108865 3.515098 5.001922 6.855545 6.234827 4.764113 2.542024 4.109730 6.188698 6.032654 7.230749 5.811386 5.742691 7.043293 2.500953 3.759577 6.207965 6.800431 6.363847 4.023700 3.278001 4.563794 5.104114 4.592225 1.779188 0.000000 2.576963 3.869071 6.244086 4.929252 6.014767 6.998298 5.986342 4.319726 7.070347 6.394923 5.072510 7.459080 3.527194 5.485296 2.164190 4.859500 1.101668 4.329715 6.490887 8.017606 7.181643 5.879936 4.016782 5.266967 7.313834 6.759469 8.074639 6.038180 6.087418 7.492178 3.996518 5.471943 7.803262 8.165887 7.764780 4.268341 3.727398 5.668692 6.538032 5.624482 1.807627 1.783204 0.000000 C15H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,17,9,10,14,11,13,8,16,6,7,15,5,4,3,2,1/E:(3,4)/CRV:9.3,12.3,16.1,17.1/rA:43O1O1CCCCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3s5;s5;s4;s3;s3;s7;s7;s8;s11;s1s13;s2s14;s15;s4;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4726234 0.3505255 0.2283642 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= 11935 NPrTT= 59088 LenC2= 11018 LenP2D= 35429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 219 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.143771543742 -736.306500205904 -0.162728662162 -736.453757512221 -0.147257306316 -735.518112532837 0.935644979384 -736.525867489988 -1.007754957151 -736.613443921314 -0.087576431326 -736.615961228197 -0.002517306884 -736.616222911317 -0.000261683119 -736.616243690416 -0.000020779099 -736.616448206225 -0.000204515809 -736.616447184528 0.000001021697 -736.616448711143 -0.000001526615 -736.616448737804 -0.000000026661 -736.616448748586 -0.000000010782 -736.616448748755 -0.000000000169 -736.616448748807 -0.000000000052 -736.616448748809 -0.000000000002 -736.616448749 17 7.327500495673e+02 -4.288995410751e+03 1.532191904937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924959. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.62D+02 4.76D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.70D+01 1.84D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.30D-01 3.55D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 4.62D-05 4.69D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.19D-09 3.64D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.60D-14 2.97D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 574 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.138 -2.490 169.852 0.189 -4.228 137.943 254.948 0.865 267.565 6.353 -10.459 265.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3723.500S Fri Feb 2 01:47:51 2018 -18.77631 -18.74498 -9.99779 -9.98116 -9.91711 -9.90388 -9.90293 -9.89856 -9.89791 -9.89666 -9.89385 -9.88991 -9.88575 -9.88457 -9.88206 -9.87950 -9.87081 -0.96635 -0.93872 -0.77750 -0.73622 -0.71086 -0.69030 -0.65973 -0.64828 -0.61203 -0.60937 -0.59947 -0.55724 -0.53891 -0.50572 -0.49835 -0.47069 -0.45640 -0.43921 -0.42480 -0.41751 -0.41255 -0.39800 -0.39165 -0.38559 -0.38207 -0.37903 -0.37512 -0.36069 -0.35178 -0.34787 -0.34487 -0.34395 -0.33963 -0.33252 -0.32505 -0.31977 -0.31392 -0.30935 -0.30317 -0.29856 -0.29414 -0.29154 -0.28280 -0.26099 -0.25974 -0.24023 -0.23625 -0.21440 -0.18776 -0.08312 -0.05693 0.06522 0.06662 0.08010 0.08450 0.08822 0.09678 0.10003 0.11051 0.11427 0.11624 0.11932 0.12573 0.13034 0.13239 0.13423 0.14051 0.14185 0.14719 0.15290 0.15586 0.15893 0.16437 0.16898 0.17112 0.18031 0.18454 0.18653 0.18916 0.19489 0.20171 0.20652 0.21277 0.21977 0.22025 0.22588 0.23116 0.23670 0.24249 0.24926 0.25417 0.26619 0.26866 0.27680 0.27965 0.28376 0.29240 0.30635 0.31000 0.31834 0.32344 0.33274 0.33746 0.34846 0.35294 0.35782 0.36480 0.37394 0.37735 0.38465 0.40130 0.41273 0.41460 0.42207 0.42839 0.43253 0.43952 0.44564 0.45406 0.46489 0.47756 0.48331 0.48697 0.49359 0.50052 0.51213 0.51893 0.53603 0.53857 0.54379 0.55470 0.56526 0.60349 0.61874 0.62771 0.66652 0.67357 0.70202 0.72308 0.72722 0.75955 0.76464 0.78938 0.80369 0.81900 0.82969 0.85271 0.88418 0.89124 0.90661 0.91343 0.94445 0.95558 0.97323 0.98752 1.00746 1.01946 1.02716 1.04783 1.05642 1.06224 1.07858 1.08826 1.10951 1.12175 1.12753 1.13383 1.15061 1.15722 1.16007 1.17165 1.17768 1.19554 1.21548 1.22572 1.24514 1.25263 1.28796 1.30043 1.33501 1.35118 1.37276 1.38486 1.45226 1.51554 1.62176 1.63505 1.69910 22.41170 22.43419 22.49324 22.53525 22.59183 22.61399 22.62877 22.63168 22.65409 22.65942 22.67662 22.68016 22.70837 22.71809 22.76795 41.48842 41.55169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O 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 H H H H -0.221376 -0.205061 0.391610 -0.218724 -0.088075 -0.619348 -0.099525 -0.504154 -0.781622 -0.760706 -0.391831 -0.762843 -0.483437 -0.477622 0.207636 -0.064736 -0.774730 0.261313 0.241380 0.227231 0.214146 0.202581 0.234560 0.229744 0.218221 0.213277 0.216754 0.215874 0.219997 0.203540 0.231091 0.211156 0.206914 0.235584 0.216070 0.233877 0.209990 0.239299 0.241299 0.175325 0.225868 0.279112 0.250344 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 O O C C C C C C C C C C C C C C C -0.221376 -0.205061 0.391610 0.042589 0.153305 -0.177971 0.103056 -0.039851 -0.133370 -0.121295 0.050416 -0.104275 -0.039570 0.002976 0.207636 0.110588 -0.019405 0.00000 -4.50309485e-01 -1.28879210e+00 -7.27621926e-01 1.79138179e+02 -2.49008515e+00 1.69852233e+02 1.88749773e-01 -4.22813733e+00 1.37943293e+02 -15.8371 -0.0006 -0.0005 -0.0003 2.4167 8.1028 18.5571 28.8424 48.1120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3912 28.3648 48.0864 51.4573 65.1629 69.3374 78.2954 94.3504 112.6445 141.0424 166.3309 168.2222 181.7929 192.7163 218.2010 239.6065 250.8168 268.4015 291.1679 308.6210 327.2604 346.3211 373.4944 382.7968 394.5859 442.8416 485.2476 499.1635 517.4834 586.4469 601.9692 662.6514 681.4710 702.3455 746.1910 796.1484 829.6547 854.1710 872.0659 884.1751 897.8461 905.7165 925.6941 933.0888 956.3438 963.9877 971.8542 975.2642 995.4393 1008.4786 1022.2496 1052.6740 1062.0378 1079.3040 1106.4255 1111.1693 1124.0560 1133.6250 1141.4086 1174.7836 1178.2217 1190.5137 1206.2965 1210.3553 1237.8578 1241.9438 1250.6973 1262.2366 1266.9342 1278.5386 1294.0546 1305.2798 1322.4655 1326.9774 1335.9567 1357.8380 1367.8153 1375.9723 1376.6943 1378.8528 1386.5595 1393.5414 1424.0033 1444.1774 1452.7807 1456.6152 1459.9694 1461.4365 1465.5916 1467.2219 1473.3869 1476.8874 1480.8209 1481.5553 1487.9843 1619.0926 1636.1273 2865.2887 2930.6736 2942.9908 2961.3075 2963.0274 2966.0735 2967.5320 2973.2619 2979.3965 2982.1635 2988.6135 2993.1306 2995.8880 3000.8949 3037.6347 3053.4828 3054.3203 3056.4308 3059.2904 3059.6367 3060.3463 3064.6379 3066.8398 3069.7900 3071.5980 3115.2250 6.1539 4.3126 4.8285 3.1678 2.9809 3.4714 4.0877 2.5741 1.5621 1.7263 2.5074 2.2096 2.2446 1.2428 1.2968 2.1526 2.8945 1.0885 2.8600 2.3636 2.3263 2.5031 2.4622 2.4189 2.0430 2.5630 2.6763 3.2945 2.3782 2.3265 2.6478 2.0718 1.6958 2.6797 3.4372 1.9340 1.4055 2.0423 2.2232 1.8603 2.0406 1.7604 1.9780 1.3933 1.4780 1.7211 1.5215 1.7423 2.0429 1.5572 2.2053 1.7648 1.9583 2.2956 2.4490 1.6372 2.1212 1.8059 1.5014 1.8516 1.5404 1.6264 1.6554 1.5839 1.4957 2.0068 1.4778 2.3157 1.3665 1.4525 1.4531 1.3666 1.4031 1.3518 1.5640 1.5603 1.5152 1.2308 1.2511 1.2371 1.2158 1.2082 1.1031 1.0814 1.0802 1.0903 1.0687 1.0669 1.0713 1.0747 1.0643 1.0587 1.0575 1.0490 1.0635 7.5409 7.4009 1.0843 1.0818 1.0665 1.0626 1.0498 1.0367 1.0418 1.0405 1.0676 1.0718 1.0683 1.0618 1.0611 1.0892 1.0991 1.0994 1.0973 1.1001 1.0986 1.0977 1.0935 1.1024 1.0989 1.1008 1.1016 1.1003 0.0012 0.0020 0.0066 0.0049 0.0075 0.0098 0.0148 0.0135 0.0117 0.0202 0.0409 0.0368 0.0437 0.0272 0.0364 0.0728 0.1073 0.0462 0.1429 0.1326 0.1468 0.1769 0.2024 0.2088 0.1874 0.2961 0.3713 0.4836 0.3752 0.4714 0.5653 0.5360 0.4640 0.7788 1.1276 0.7223 0.5700 0.8779 0.9962 0.8568 0.9692 0.8509 0.9987 0.7147 0.7964 0.9423 0.8467 0.9764 1.1927 0.9331 1.3578 1.1522 1.3014 1.5756 1.7664 1.1910 1.5791 1.3674 1.1525 1.5056 1.2599 1.3582 1.4192 1.3671 1.3503 1.8237 1.3620 2.1738 1.2923 1.3989 1.4337 1.3718 1.4458 1.4024 1.6447 1.6950 1.6703 1.3729 1.3971 1.3858 1.3772 1.3824 1.3179 1.3288 1.3432 1.3629 1.3421 1.3425 1.3558 1.3631 1.3613 1.3605 1.3663 1.3566 1.3873 11.6470 11.6726 5.2450 5.4743 5.4425 5.4903 5.4306 5.3736 5.4055 5.4193 5.5838 5.6159 5.6220 5.6044 5.6114 5.7793 5.9754 6.0393 6.0313 6.0552 6.0583 6.0545 6.0339 6.1005 6.0898 6.1120 6.1235 6.2912 2.1738 1.6806 4.0044 7.0361 2.4009 3.2526 0.8506 3.4424 0.1524 1.6896 0.5950 2.1857 3.5241 1.6246 0.0363 0.3946 2.4356 0.1236 0.9290 0.0617 0.3266 1.0926 3.4546 0.4047 1.4698 0.2581 0.3350 9.8269 2.2255 0.6597 0.5067 7.4242 8.0801 3.6739 2.5282 1.6516 4.9345 0.3634 1.7531 1.2561 10.5963 13.5777 3.4120 1.0439 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