Gaussian 09 GINC-KIMIK2075 CBGUSER 000104190 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:15,19,13,11,9,7,5,4,6,8,10,12,14,17,18,16,3,2,1/CRV:15.3,16.3,17.1,18.1/rA:49OO1O1CCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s3s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10225.inp" -scrdir="/scratch/" chk=000104190.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104190 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 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 4 5 5 5 6 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 15 15 15 16 17 17 17 18 19 19 19 14 16 16 18 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 42 43 44 17 18 45 46 19 47 48 49 1.4203 1.3721 1.2229 1.2296 1.5325 1.5305 1.0968 1.0969 1.5329 1.0975 1.0975 1.5321 1.097 1.097 1.5308 1.097 1.0967 1.5307 1.0971 1.0971 1.5323 1.097 1.0969 1.5324 1.0965 1.0966 1.5293 1.0971 1.0972 1.5239 1.0974 1.0971 1.5213 1.0961 1.0959 1.0965 1.0965 1.0946 1.0945 1.0947 1.5087 1.5155 1.0954 1.0955 1.5075 1.0927 1.0927 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 A89 A90 A91 14 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 1 1 1 12 12 40 13 13 13 42 42 43 1 1 2 16 16 16 18 18 45 3 3 17 18 18 18 47 47 48 1 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 16 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 12 40 41 40 41 41 42 43 44 43 44 44 2 17 17 18 45 46 45 46 46 17 19 19 47 48 49 48 49 49 115.9557 113.3225 109.0016 108.9865 109.4601 109.0787 106.7826 115.9387 108.4129 108.6955 108.7644 108.3163 106.2974 113.2907 109.0924 109.2511 109.0974 109.1205 106.7825 113.4234 108.7243 109.2143 109.1276 109.3649 106.7702 113.341 108.9532 109.0692 109.1883 109.2998 106.7796 113.3444 109.1289 109.1996 108.8622 109.3186 106.7771 111.1648 109.4934 109.6211 109.6914 109.5431 107.243 113.5102 109.1631 108.7672 109.1439 109.3119 106.7216 112.2196 110.0897 110.1707 109.1144 109.2325 105.8045 111.3407 109.7812 109.7856 109.1287 109.4382 107.2744 109.9575 109.3398 109.2539 109.6981 109.7096 108.8613 111.0235 110.2321 110.9936 108.0717 108.3232 108.0909 125.235 109.0929 125.6666 116.607 107.8169 107.7216 107.4204 107.3126 109.8741 123.2513 120.7512 115.9872 109.5781 109.6055 109.7326 110.2262 108.9279 108.7529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 1 1 1 2 2 2 16 16 45 45 46 46 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 14 14 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 40 41 2 17 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 18 45 46 18 45 46 3 19 3 19 3 19 47 48 49 47 48 49 -179.9996 59.5033 -59.5421 -0.0042 179.183 -176.2662 61.1221 -54.0218 61.5818 -61.0299 -176.1738 -54.6135 -177.2252 67.6309 -179.4793 -57.7479 58.6452 -57.583 64.1483 -179.4586 58.9196 -179.349 -62.9559 -177.5425 -55.9484 60.2041 -55.1162 66.4779 -177.3697 60.0127 -178.3932 -62.2407 179.002 57.2207 -58.99 57.2735 -64.5079 179.2814 -59.0495 179.1692 62.9585 176.3665 54.8737 -61.5044 54.9982 -66.4946 177.1273 -61.4637 177.0435 60.6654 -178.8632 59.781 -57.608 -57.2133 -178.5691 64.0418 59.2576 -62.0982 -179.4873 -178.9055 -56.9145 59.1757 -57.2634 64.7276 -179.1821 59.0317 -178.9773 -62.8871 -178.9378 -57.1995 59.1154 -57.6979 64.0404 -179.6448 59.7614 -178.5003 -62.1854 -176.9009 -55.944 61.7499 61.0974 -177.9457 -60.2518 -55.2857 65.6711 -176.635 179.1675 -60.5519 58.9857 56.8737 177.1542 -63.3081 -58.3525 61.9281 -178.5342 60.4186 -179.8567 -60.1271 -60.9197 58.8051 178.5346 -178.0298 -58.305 61.4245 -178.5632 60.5931 -57.9338 0.6196 -120.2241 121.249 -2.3938 178.766 118.6598 -60.1804 -123.2403 57.9195 -117.1868 121.7351 2.373 61.6846 -59.3934 -178.7556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 294 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 10016 LenP2D= 30922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.12D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00138 0.00216 0.00319 0.00334 0.00336 0.00343 0.00349 0.00360 0.00368 0.00409 0.00448 0.00474 0.00497 0.00647 0.02251 0.03153 0.03423 0.03439 0.03444 0.03453 0.03461 0.03476 0.03491 0.03539 0.03545 0.03669 0.03925 0.04699 0.04790 0.04799 0.04800 0.04802 0.04805 0.04808 0.04812 0.04831 0.04871 0.04918 0.05358 0.05534 0.05552 0.05608 0.06339 0.07126 0.07564 0.08208 0.08368 0.08407 0.08430 0.08437 0.08445 0.08457 0.08462 0.08471 0.08499 0.09572 0.10890 0.12034 0.12229 0.12262 0.12266 0.12276 0.12283 0.12289 0.12302 0.12321 0.12354 0.13364 0.13695 0.15804 0.15994 0.16018 0.16055 0.16112 0.16764 0.19414 0.20437 0.20796 0.21808 0.21907 0.21908 0.21911 0.21917 0.21928 0.22012 0.22075 0.22240 0.22976 0.23846 0.25248 0.26628 0.27300 0.29098 0.29156 0.29200 0.29233 0.29260 0.29331 0.29379 0.29395 0.29496 0.29658 0.30259 0.30954 0.31912 0.33136 0.33241 0.33958 0.33971 0.33984 0.33993 0.34003 0.34008 0.34010 0.34014 0.34017 0.34018 0.34022 0.34026 0.34035 0.34040 0.34050 0.34066 0.34070 0.34087 0.34110 0.34131 0.34142 0.34207 0.34268 0.34290 0.34294 0.34460 0.34492 0.35191 0.36279 0.38122 0.47726 0.82665 0.91692 RFO step: Lambda=-1.66074594D-08. 1 2 3 0.00158067 0.00000120 0.00000000 0.00000060 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A85 A86 A87 A88 A89 A90 A91 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 2.83416 2.62510 2.37189 2.37350 2.92027 2.92028 2.09796 2.09792 2.92029 2.09826 2.09812 2.91986 2.09806 2.09801 2.92061 2.09811 2.09805 2.92042 2.09725 2.09732 2.92032 2.09838 2.09824 2.92382 2.09753 2.09743 2.92154 2.09821 2.09824 2.88665 2.09172 2.09147 2.91778 2.09629 2.09635 2.08950 2.08959 2.09112 2.08945 2.09104 2.88185 2.92898 2.07754 2.09122 2.86709 2.09382 2.08830 2.07967 2.02659 1.97554 1.90687 1.90772 1.90696 1.90864 1.85417 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0.00005 0.00005 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00040 0.00038 0.00037 -0.00004 -0.00008 0.00022 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 0.00020 0.00020 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00008 0.00007 0.00007 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00016 0.00015 0.00016 0.00013 0.00013 0.00013 0.00014 0.00013 0.00014 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 0.00005 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00006 0.00006 0.00006 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00017 0.00015 0.00016 0.00012 0.00014 0.00013 0.00012 0.00013 0.00012 0.00012 0.00013 0.00013 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00007 -0.00003 -0.00005 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 0.00007 0.00007 0.00008 -0.00007 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0.00002 0.00000 0.00001 0.00002 0.00007 0.00005 0.00000 0.00008 0.00006 0.00000 0.00009 0.00007 0.00002 0.00010 0.00011 0.00011 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00084 0.00083 0.00087 0.00075 0.00074 0.00078 -0.00006 -0.00002 -0.00012 -0.00008 -0.00006 -0.00003 -0.00003 -0.00018 -0.00007 -0.00006 -0.00021 -0.00011 2.83412 2.62534 2.37179 2.37352 2.92027 2.92029 2.09797 2.09793 2.92029 2.09827 2.09813 2.91985 2.09806 2.09801 2.92061 2.09811 2.09806 2.92043 2.09726 2.09733 2.92033 2.09839 2.09824 2.92380 2.09754 2.09743 2.92154 2.09822 2.09824 2.88667 2.09173 2.09147 2.91779 2.09630 2.09636 2.08951 2.08959 2.09113 2.08945 2.09105 2.88190 2.92902 2.07755 2.09123 2.86711 2.09381 2.08830 2.07969 2.02657 1.97554 1.90686 1.90775 1.90696 1.90863 1.85417 1.98028 1.90592 1.90730 1.90526 1.90730 1.85350 1.97878 1.90521 1.90713 1.90662 1.90793 1.85404 1.97646 1.90661 1.90866 1.90679 1.90752 1.85377 1.97312 1.90789 1.90857 1.90716 1.90817 1.85522 1.98036 1.90589 1.90709 1.90571 1.90714 1.85336 1.96795 1.90580 1.90452 1.91398 1.91213 1.85607 1.97697 1.90786 1.90956 1.90583 1.90601 1.85354 1.94600 1.91816 1.91767 1.90738 1.90589 1.86699 1.97287 1.90475 1.90416 1.91225 1.91197 1.85403 1.86969 1.88723 1.89009 1.96183 1.96328 1.88910 1.93730 1.94725 1.93675 1.88117 1.87731 1.88123 2.15609 1.93153 2.19551 1.95333 1.91925 1.87454 1.90476 1.89184 1.91972 2.09652 2.15139 2.03519 1.91038 1.92398 1.92727 1.86265 1.90138 1.93683 -3.13846 1.02643 -1.01683 0.00667 -3.12404 3.12281 0.99332 -1.02725 0.99369 -1.13581 3.12681 -1.02846 3.12523 1.10466 -3.13960 -1.00991 1.01081 -1.01053 1.11916 3.13988 1.01216 -3.14133 -1.12061 -3.14139 -1.01203 1.01000 -1.01153 1.11783 3.13986 1.00867 3.13803 -1.12312 3.13014 1.00166 -1.02277 1.00123 -1.12724 3.13150 -1.02071 3.13399 1.10956 3.12310 0.99301 -1.02726 0.99384 -1.13625 3.12666 -1.02765 3.12544 1.10516 -3.13617 1.01480 -1.00724 -1.00729 -3.13950 1.12165 1.01652 -1.11570 -3.13773 3.14081 -1.01300 1.00996 -1.01218 1.11719 3.14015 1.00802 3.13739 -1.12283 3.14059 -1.02483 1.02504 -1.01499 1.10278 -3.13054 1.01595 3.13372 -1.09960 3.13137 -1.01924 0.99958 1.00086 3.13343 -1.13093 -1.01899 1.11358 3.13241 -3.12910 -1.05853 1.07917 1.03007 3.10063 -1.04485 -1.00670 1.06387 -3.08162 1.04160 3.14005 -1.04498 -1.08677 1.01167 3.10983 -3.11418 -1.01573 1.08243 2.08786 -0.03224 -2.12094 -1.04255 3.12054 1.03184 -1.94274 1.21222 0.18569 -2.94255 2.27633 -0.85191 -1.90465 2.33485 0.18848 1.22312 -0.82056 -2.96694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000006 0.008633 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.300700e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 4 5 5 5 6 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 15 15 15 16 17 17 17 18 19 19 19 14 16 16 18 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 40 41 42 43 44 17 18 45 46 19 47 48 49 1.4998 1.3891 1.2551 1.256 1.5453 1.5453 1.1102 1.1102 1.5453 1.1104 1.1103 1.5451 1.1102 1.1102 1.5455 1.1103 1.1102 1.5454 1.1098 1.1099 1.5454 1.1104 1.1103 1.5472 1.11 1.1099 1.546 1.1103 1.1103 1.5275 1.1069 1.1068 1.544 1.1093 1.1093 1.1057 1.1058 1.1066 1.1057 1.1065 1.525 1.55 1.0994 1.1066 1.5172 1.108 1.1051 1.1005 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 A89 A90 A91 14 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 11 15 15 38 1 1 1 12 12 40 13 13 13 42 42 43 1 1 2 16 16 16 18 18 45 3 3 17 18 18 18 47 47 48 1 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 16 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 12 40 41 40 41 41 42 43 44 43 44 44 2 17 17 18 45 46 45 46 46 17 19 19 47 48 49 48 49 49 116.115 113.1899 109.2557 109.3044 109.2608 109.3572 106.2362 113.4626 109.2016 109.2791 109.1634 109.2799 106.198 113.3757 109.1605 109.2706 109.2408 109.3157 106.2288 113.2421 109.2408 109.359 109.2519 109.2928 106.2128 113.0512 109.3144 109.3518 109.2718 109.3315 106.2961 113.4667 109.1994 109.2677 109.1892 109.2708 106.19 112.7555 109.1949 109.1208 109.6621 109.5565 106.3459 113.2716 109.3124 109.4104 109.1962 109.2062 106.1998 111.4967 109.9027 109.8735 109.2858 109.2002 106.9707 113.0371 109.134 109.1004 109.5636 109.5484 106.2283 107.1253 108.1293 108.2902 112.4084 112.4887 108.2367 110.9987 111.5691 110.9685 107.7828 107.5618 107.7864 123.5364 110.6791 125.7812 111.9155 109.97 107.4044 109.1329 108.3935 109.9903 120.1231 123.2637 116.6086 109.4581 110.2388 110.4255 106.7128 108.942 110.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 11 11 11 38 38 38 39 39 39 1 1 1 2 2 2 16 16 45 45 46 46 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 14 14 14 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 12 40 41 2 17 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 18 45 46 18 45 46 3 19 3 19 3 19 47 48 49 47 48 -179.8917 58.735 -58.332 0.3853 -178.9862 178.9288 56.9172 -58.8529 56.9383 -65.0733 179.1566 -58.9217 179.0666 63.2966 -179.8786 -57.8565 57.9227 -57.891 64.1311 179.9104 58.0014 -179.9765 -64.1973 -179.9979 -57.9942 57.8599 -57.965 64.0387 179.8928 57.7842 179.7879 -64.358 179.352 57.3992 -58.5919 57.3747 -64.5781 179.4308 -58.4744 179.5728 63.5817 178.9328 56.8867 -58.8662 56.9353 -65.1108 179.1364 -58.8881 179.0658 63.3129 -179.681 58.1528 -57.7024 -57.7043 -179.8705 64.2743 58.2515 -63.9146 -179.7699 179.9487 -58.047 57.8604 -57.9995 64.0047 179.9121 57.7494 179.7536 -64.339 179.9215 -58.7388 58.7097 -58.1757 63.164 -179.3875 58.1889 179.5286 -63.0229 179.4138 -58.3993 57.2705 57.3447 179.5317 -64.7986 -58.384 63.803 179.4727 -179.2882 -60.6522 61.832 59.014 177.65 -59.8659 -57.6851 60.9509 -176.565 59.6734 179.9052 -59.8791 -62.2728 57.959 178.1748 -178.4346 -58.2028 62.013 119.5775 -1.8947 -121.5704 -59.7767 178.7511 59.0754 -111.3074 69.4561 10.6458 -168.5907 130.4274 -48.8091 -109.1268 133.7875 10.8032 70.0834 -47.0023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:15,19,13,11,9,7,5,4,6,8,10,12,14,17,18,16,3,2,1/CRV:15.3,16.3,17.1,18.1/rA:49OO1O1CCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s3s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305194 0.000000 4.228414 2.691923 0.000000 7.496175 9.078946 11.596656 0.000000 8.827198 10.234336 12.826526 1.532530 0.000000 6.289330 7.687720 10.268379 1.530462 2.558934 0.000000 10.094411 11.631595 14.179467 2.598774 1.532913 3.953750 0.000000 4.938597 6.584211 9.053821 2.558082 3.930056 1.532070 5.155950 0.000000 11.384074 12.778660 15.383113 3.955577 2.561025 5.118709 1.530809 6.467896 0.000000 3.779022 5.153236 7.710654 3.928132 5.117857 2.559058 6.481882 1.530746 7.677312 0.000000 12.651312 14.154524 16.723122 5.155685 3.931377 6.466987 2.559371 7.712918 1.532322 9.015722 0.000000 2.411903 4.216472 6.563204 5.084486 6.426974 3.909248 7.682785 2.526915 8.979541 1.532405 10.239426 0.000000 13.939229 15.327113 17.939113 6.482124 5.120238 7.677634 3.929382 9.015829 2.560532 10.235510 1.529288 11.532475 0.000000 1.420338 2.713517 5.182001 6.418593 7.654111 5.095571 8.998154 3.890736 10.214104 2.537084 11.541696 1.523922 12.772157 0.000000 15.170333 16.654664 19.235083 7.674785 6.420662 8.971085 5.078145 10.232055 3.900928 11.525174 2.519221 12.758436 1.521327 14.054800 0.000000 1.372059 1.222859 2.883742 8.740248 10.012474 7.455709 11.331995 6.188165 12.573419 4.900672 13.883082 3.683019 15.131805 2.367654 16.399666 0.000000 2.347997 2.433755 2.419126 9.815046 11.168113 8.635563 12.412007 7.262633 13.721983 6.124342 14.969591 4.742552 16.274746 3.673021 17.488001 1.508738 0.000000 3.738983 2.922977 1.229574 11.233941 12.547910 9.997604 13.831544 8.675930 15.107951 7.452969 16.388521 6.149930 17.665645 4.932627 18.907549 2.573176 1.515524 0.000000 4.910350 4.421345 2.383273 12.346975 13.719160 11.193396 14.939454 9.802783 16.268829 8.686829 17.495817 7.292970 18.818459 6.221402 20.012105 3.929856 2.563507 1.507515 0.000000 7.560247 9.263510 11.709723 1.096768 2.155477 2.159547 2.858205 2.783446 4.255539 4.208108 5.291185 5.186564 6.665320 6.582518 7.768897 8.841035 9.834752 11.282690 12.336807 0.000000 7.578548 9.274189 11.717300 1.096870 2.155360 2.154733 2.805921 2.787936 4.247203 4.218822 5.286140 5.209067 6.685219 6.598388 7.768970 8.855896 9.848430 11.288705 12.338464 1.760892 0.000000 8.963624 10.247646 12.868182 2.148394 1.097472 2.796724 2.153277 4.214085 2.757847 5.241062 4.175147 6.605272 5.187637 7.742938 6.560591 10.097884 11.303453 12.648959 13.861839 2.472768 3.052448 0.000000 8.938247 10.199123 12.822334 2.152098 1.097535 2.746021 2.147523 4.187874 2.788847 5.199761 4.229864 6.585466 5.259521 7.706815 6.618305 10.063222 11.276062 12.610085 13.825757 3.054767 2.521668 1.756433 0.000000 6.473083 7.686901 10.307056 2.155019 2.779977 1.097020 4.241226 2.156494 5.220819 2.777048 6.626255 4.190479 7.726077 5.213868 9.079972 7.559242 8.805419 10.116520 11.364710 2.508535 3.057958 2.568575 3.044408 0.000000 6.487540 7.696747 10.310835 2.157042 2.789407 1.097000 4.211309 2.156776 5.222557 2.791178 6.628193 4.211500 7.751293 5.229475 9.086247 7.571021 8.813092 10.116518 11.358355 3.062737 2.497294 3.142402 2.524164 1.761199 0.000000 10.162004 11.807551 14.300738 2.811627 2.152377 4.253931 1.096955 5.281538 2.155727 6.678038 2.760061 7.767633 4.189982 9.140613 5.171834 11.434566 12.447045 13.894028 14.949450 2.631261 3.087236 2.511260 3.049875 4.468529 4.753412 0.000000 10.175444 11.791827 14.289807 2.851030 2.158488 4.244362 1.096687 5.296710 2.158572 6.673712 2.813768 7.786689 4.238305 9.140396 5.212530 11.436507 12.459737 13.893867 14.955138 3.228481 2.617291 3.057887 2.482933 4.771411 4.383720 1.760754 0.000000 5.045901 6.846834 9.208920 2.773301 4.202575 2.154727 5.280895 1.097139 6.645329 2.156589 7.793455 2.736481 9.137964 4.165758 10.292098 6.340362 7.299897 8.749692 9.800588 2.547252 3.100330 4.379345 4.707322 2.505186 3.058460 5.176839 5.498667 0.000000 5.049621 6.838720 9.195701 2.788825 4.218938 2.156164 5.271671 1.097064 6.658730 2.157963 7.809880 2.754528 9.172138 4.167539 10.312487 6.337790 7.295197 8.734445 9.780002 3.111063 2.569006 4.745341 4.395367 3.059265 2.496775 5.441592 5.183039 1.761311 0.000000 11.439887 12.737223 15.364866 4.198807 2.761036 5.199743 2.155765 6.600462 1.096984 7.712517 2.153660 9.059927 2.775755 10.230698 4.200023 12.590013 13.781001 15.139620 16.337231 4.393821 4.735470 2.503152 3.082654 5.068703 5.377768 2.520461 3.060490 6.716326 6.962263 0.000000 11.501557 12.783802 15.412485 4.260051 2.813517 5.245580 2.156647 6.656979 1.096950 7.763973 2.159503 9.124207 2.796528 10.285819 4.184250 12.645986 13.841038 15.191403 16.389665 4.797424 4.465314 3.109499 2.593865 5.399145 5.117258 3.059219 2.485830 7.003371 6.798269 1.761066 0.000000 4.069592 5.137195 7.737723 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5.157972 2.577919 6.508425 1.545419 7.738796 0.000000 12.760431 14.286633 16.155374 5.168439 3.965802 6.511098 2.584373 7.750847 1.545367 9.074719 0.000000 2.435557 4.251967 6.192450 5.157878 6.502741 3.958591 7.741786 2.575258 9.069013 1.547217 10.325692 0.000000 14.074882 15.486239 17.506606 6.512933 5.162852 7.742723 3.966831 9.077900 2.581893 10.320273 1.546012 11.643079 0.000000 1.499775 2.759154 5.350836 6.470010 7.699435 5.119443 9.035910 3.926548 10.280129 2.541544 11.608923 1.527548 12.861411 0.000000 15.337033 16.844025 18.697345 7.745634 6.506328 9.071593 5.161645 10.327879 3.961105 11.641732 2.577290 12.902506 1.544024 14.178740 0.000000 1.389145 1.255148 3.443623 8.859940 10.135301 7.556653 11.439164 6.284624 12.715397 4.982135 14.019505 3.726609 15.296395 2.452177 16.593733 0.000000 2.398243 2.477777 2.435954 9.961911 11.318368 8.761486 12.543337 7.383775 13.885452 6.228092 15.125682 4.817346 16.458048 3.793176 17.701245 1.525008 0.000000 3.511528 3.111464 1.256002 10.922768 12.254833 9.711665 13.485652 8.369663 14.809953 7.195235 16.053154 5.844187 17.371938 4.778792 18.617064 2.548027 1.549951 0.000000 4.459785 3.190089 2.443330 11.846937 13.093716 10.534292 14.404970 9.298879 15.658177 7.986846 16.967942 6.779296 18.225791 5.500751 19.528260 3.213635 2.609744 1.517201 0.000000 7.661861 9.376622 10.892372 1.110195 2.179949 2.180023 2.805597 2.811305 4.249713 4.248622 5.275882 5.272031 6.684880 6.647205 7.811726 8.962671 9.979320 10.844107 11.838196 0.000000 7.679693 9.392394 11.263518 1.110173 2.180564 2.181256 2.821842 2.813677 4.260753 4.257540 5.302004 5.282615 6.705318 6.660741 7.844160 8.981497 10.005290 11.073627 12.059317 1.776015 0.000000 9.045352 10.320807 12.453268 2.179364 1.110352 2.799437 2.178876 4.244042 2.808132 5.261411 4.245473 6.669168 5.273732 7.760636 6.673968 10.196418 11.430393 12.258810 13.028432 2.540626 3.095398 0.000000 9.075100 10.354300 12.791769 2.180315 1.110280 2.815805 2.180334 4.256651 2.808523 5.285321 4.257522 6.691241 5.282581 7.789280 6.692328 10.229389 11.467371 12.476874 13.246613 3.095625 2.530367 1.775782 0.000000 6.544907 7.767001 9.981912 2.178758 2.806087 1.110244 4.243818 2.179602 5.270296 2.800789 6.674600 4.242207 7.807292 5.229076 9.181158 7.654400 8.919565 9.729522 10.467496 2.533605 3.095461 2.566894 3.141133 0.000000 6.562817 7.782448 10.383121 2.180169 2.808331 1.110219 4.257105 2.180554 5.281591 2.810595 6.698017 4.252470 7.827385 5.242835 9.211598 7.673238 8.945773 9.981854 10.713775 3.095586 2.537117 3.118067 2.587185 1.776005 0.000000 10.223641 11.872278 13.446351 2.813610 2.179820 4.248786 1.110270 5.282082 2.180114 6.681100 2.805797 7.814325 4.250816 9.157994 5.270102 11.513394 12.552635 13.416229 14.390754 2.577806 3.150754 2.532814 3.095606 4.428459 4.787267 0.000000 10.250951 11.903305 13.760993 2.814413 2.181332 4.261186 1.110242 5.292908 2.180624 6.701482 2.821677 7.834076 4.261016 9.183782 5.291469 11.543924 12.587164 13.616698 14.590007 3.125038 2.596392 3.095660 2.538444 4.786466 4.462113 1.775859 0.000000 5.117167 6.936723 8.346092 2.808109 4.250245 2.180241 5.277883 1.109819 6.684912 2.179950 7.819869 2.799463 9.199649 4.216128 10.374543 6.432126 7.409841 8.270336 9.292129 2.579640 3.130970 4.440882 4.788843 2.538254 3.095980 5.157300 5.459745 0.000000 5.129623 6.940963 8.813791 2.818031 4.258292 2.180750 5.298321 1.109855 6.701973 2.180749 7.849838 2.804733 9.225509 4.220778 10.411560 6.443073 7.431584 8.555999 9.557449 3.143874 2.593029 4.784784 4.449706 3.095681 2.533166 5.479359 5.189303 1.776156 0.000000 11.580501 12.883195 14.958911 4.246177 2.800350 5.263293 2.179542 6.675440 1.110417 7.796877 2.179277 9.179167 2.809726 10.314615 4.245809 12.753029 13.966888 14.803890 15.593016 4.443128 4.787482 2.569126 3.117343 5.135944 5.438601 2.541027 3.095523 6.801630 7.039511 0.000000 11.619843 12.930587 15.255735 4.257622 2.816903 5.289933 2.180370 6.697633 1.110339 7.831304 2.180277 9.210736 2.809021 10.354629 4.251958 12.797177 14.012758 15.000819 15.794067 4.787855 4.449531 3.143896 2.587627 5.466337 5.174743 3.095737 2.530363 7.044413 6.827500 1.775789 0.000000 4.147131 5.229041 8.086436 4.252058 5.277161 2.806140 6.692418 2.179059 7.821716 1.109963 9.212219 2.186683 10.386295 2.774619 11.753824 5.151958 6.480462 7.551332 8.217020 4.784426 4.452537 5.438090 5.168569 3.123013 2.581400 7.037760 6.833718 3.094491 2.533447 7.917687 7.756053 0.000000 4.137746 5.228365 7.579859 4.241710 5.265725 2.801412 6.671755 2.178059 7.801976 1.109911 9.181903 2.185280 10.358118 2.773053 11.716098 5.143992 6.461580 7.231931 7.912259 4.430890 4.783122 5.132444 5.458171 2.565601 3.131127 6.785861 7.037449 2.533851 3.094338 7.701378 7.942409 1.776895 0.000000 12.794443 14.397897 16.007432 5.285889 4.250803 6.684054 2.815384 7.825849 2.180807 9.195287 1.110327 10.377116 2.179866 11.699857 2.799531 14.075937 15.130058 15.990510 16.950423 5.157399 5.486512 4.430893 4.788874 6.787256 7.043408 2.579671 3.151945 7.736677 7.973123 2.534120 3.096293 9.462070 9.259138 0.000000 12.830141 14.441130 16.284853 5.294922 4.262552 6.705683 2.815476 7.844770 2.182085 9.225038 1.110338 10.405107 2.180004 11.735644 2.807855 14.116283 15.172358 16.173002 17.135972 5.456329 5.193381 4.788618 4.463843 7.041690 6.842903 3.125837 2.597069 7.950454 7.786100 3.096521 2.539043 9.328187 9.461469 1.775829 0.000000 2.656138 4.644021 6.463284 5.293899 6.699854 4.259414 7.844931 2.816778 9.221811 2.187489 10.415113 1.106891 11.773121 2.162291 12.984608 3.971931 4.874511 6.092869 7.114190 5.470715 5.183707 7.038205 6.828934 4.788079 4.454904 7.963679 7.779777 3.135925 2.590769 9.460758 9.319610 2.544024 3.102202 10.503541 10.376304 0.000000 2.643612 4.643666 5.818347 5.285065 6.689850 4.255407 7.826576 2.816040 9.204023 2.187013 10.387459 1.106756 11.747186 2.161087 12.949548 3.962925 4.851325 5.693470 6.760551 5.163829 5.470488 6.803255 7.049727 4.442902 4.793640 7.741210 7.959097 2.584322 3.142718 9.279020 9.474258 3.102822 2.540965 10.320236 10.495817 1.779118 0.000000 14.173860 15.502669 17.746104 6.693948 5.285470 7.829835 4.253381 9.212733 2.811726 10.390387 2.178304 11.753604 1.109311 12.921585 2.182122 15.364765 16.565289 17.535178 18.343619 7.038418 6.824434 5.462862 5.169568 7.943065 7.756514 4.784088 4.446319 9.463565 9.315446 3.137851 2.582043 10.337663 10.466010 3.093540 2.530349 11.848675 11.959768 0.000000 14.133158 15.452384 17.484467 6.679508 5.267013 7.802181 4.247490 9.188706 2.802369 10.354772 2.177891 11.720581 1.109343 12.879838 2.181949 15.318709 16.518382 17.358796 18.161270 6.803606 7.044085 5.141634 5.442193 7.708305 7.923703 4.443126 4.787898 9.277937 9.465305 2.572587 3.121070 10.448541 10.273564 2.536501 3.093359 11.952686 11.798623 1.774552 0.000000 2.122251 2.706032 5.299411 6.703060 7.834025 5.296358 9.214680 4.269497 10.390266 2.829361 11.754210 2.200852 12.954558 1.105716 14.301672 2.707033 4.106054 4.770764 5.327632 6.821128 7.063135 7.737264 7.969949 5.170461 5.482188 9.293390 9.489842 4.458411 4.803823 10.306095 10.501851 3.155868 2.604868 11.810151 11.982136 3.102939 2.539669 13.045681 12.878116 0.000000 2.124371 2.697990 5.991103 6.719992 7.854530 5.311117 9.241105 4.278015 10.418225 2.839954 11.789992 2.201883 12.990449 1.105764 14.345089 2.706684 4.118123 5.230170 5.760822 7.066174 6.850359 7.958877 7.787018 5.484648 5.199854 9.490366 9.348594 4.806949 4.465615 10.483977 10.374494 2.618500 3.170120 11.982090 11.887216 2.535328 3.102408 12.956052 13.033206 1.791807 0.000000 15.438650 17.017762 18.852670 7.873285 6.731945 9.254148 5.322748 10.441696 4.287158 11.801807 2.843762 13.009543 2.198419 14.325560 1.106574 16.718881 17.784991 18.763940 19.717368 7.977147 7.814949 7.069807 6.864858 9.491569 9.358640 5.488052 5.218718 10.516388 10.407509 4.813681 4.481355 11.886955 11.977783 3.158370 2.621692 12.997492 13.079994 2.549598 3.108615 14.531581 14.467647 0.000000 16.255220 17.689363 19.643496 8.674585 7.360056 9.939291 6.101119 11.250574 4.780706 12.516567 3.540885 13.821325 2.204942 15.057606 1.105687 17.488162 18.632108 19.540195 20.411428 8.782563 8.810709 7.452429 7.467831 9.997008 10.024461 6.261472 6.278619 11.331419 11.365015 4.934977 4.938934 12.586887 12.551370 3.817714 3.822966 13.929465 13.896318 2.530012 2.531327 15.149213 15.191912 1.787289 0.000000 15.402531 16.972733 18.606787 7.862411 6.718354 9.231733 5.319490 10.421840 4.281651 11.771456 2.844883 12.980995 2.198003 14.288910 1.106532 16.677635 17.742599 18.599731 19.548084 7.771291 8.010387 6.823719 7.074261 9.295635 9.499328 5.193654 5.516262 10.350354 10.544349 4.463695 4.814169 11.985045 11.809940 2.614007 3.173641 13.094590 12.933571 3.108377 2.547213 14.381475 14.538247 1.785454 1.787295 0.000000 2.406130 3.338878 2.548704 9.630429 11.054707 8.550378 12.190452 7.090905 13.589928 6.115631 14.759656 4.606106 16.141513 3.905782 17.326070 2.163216 1.099389 2.174400 3.519713 9.580582 9.603393 11.232638 11.264003 8.791183 8.813568 12.147828 12.177187 7.024652 7.044700 13.726237 13.765128 6.474909 6.459359 14.722178 14.758001 4.519988 4.500336 16.288332 16.248593 4.372166 4.376311 17.368825 18.289838 17.333111 0.000000 3.122103 2.784650 3.187589 10.622931 11.962768 9.404834 13.202556 8.050636 14.531608 6.869827 15.785016 5.498856 17.106439 4.424079 18.361275 2.135381 1.106626 2.170119 2.777804 10.722740 10.599252 12.124102 12.029900 9.623985 9.483288 13.278920 13.193909 8.184010 8.007933 14.653809 14.592109 6.972790 7.180267 15.845980 15.788962 5.420165 5.686650 17.157368 17.201446 4.834297 4.499975 18.408620 19.285056 18.451474 1.806959 0.000000 5.060225 3.734494 3.089507 12.585436 13.848006 11.272488 15.159733 10.014455 16.424592 8.700426 17.735194 7.456781 19.001962 6.168617 20.305126 3.760820 2.946949 2.156280 1.108001 12.624267 12.728997 13.837584 13.950169 11.274580 11.388558 15.185561 15.289625 10.067050 10.183248 16.404709 16.518079 8.845490 8.716985 17.752337 17.857541 7.665961 7.518292 19.083472 18.975907 6.127770 6.296580 20.455339 21.193589 20.355718 3.839905 2.693312 0.000000 4.162059 2.422449 3.222550 11.358300 12.533694 9.978150 13.900316 8.835784 15.095547 7.437260 16.452248 6.364526 17.661256 4.965676 19.004808 2.844584 2.786209 2.164050 1.105083 11.423544 11.610711 12.435975 12.626709 9.871099 10.083714 13.945998 14.118141 8.924370 9.146673 15.002890 15.181405 7.572742 7.307701 16.484823 16.648180 6.773924 6.476552 17.736100 17.573042 4.706981 5.101271 19.217134 19.856166 19.066922 3.828951 2.938394 1.775699 0.000000 5.265614 4.049778 2.597645 12.448648 13.675611 11.148642 14.977549 9.940970 16.215941 8.649620 17.518122 7.483717 18.764522 6.245049 20.060988 4.113050 3.540537 2.162970 1.100513 12.373682 12.726466 13.542763 13.882666 10.998819 11.391142 14.907540 15.218436 9.851822 10.276955 16.094066 16.399352 8.954822 8.468742 17.452219 17.734574 7.909463 7.354946 18.924541 18.651125 5.929320 6.598072 20.292812 20.937686 20.037779 4.328746 3.825277 1.797341 1.817414 0.000000 1.9533991 0.0473640 0.0468994 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= 215 216 217 218 219 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 15225 NPrTT= 75180 LenC2= 10055 LenP2D= 30975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.16D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 217 218 219 220 221 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -851.632847889817 -851.829157846104 -0.196309956287 -851.957063382362 -0.127905536258 -851.096368520213 0.860694862150 -852.161111226815 -1.064742706602 -852.224124263615 -0.063013036800 -852.229500988300 -0.005376724685 -852.229675141919 -0.000174153618 -852.229702071755 -0.000026929837 -852.229706229156 -0.000004157400 -852.230022027164 -0.000315798008 -852.230023322826 -0.000001295663 -852.230022863479 0.000000459347 -852.230023394033 -0.000000530554 -852.230023409049 -0.000000015016 -852.230023409291 -0.000000000241 -852.230023409373 -0.000000000082 -852.230023409379 -0.000000000007 -852.230023409 18 8.489838498251e+02 -4.546502778197e+03 1.564876162355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209148 IEndB= 209148 NGot= 402653184 MDV= 402523427 LenX= 402523427 LenY= 402460486 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.99830021e-01 -1.62700644e+00 -2.49549098e-02 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 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 1 1 1 1 1 1 1 1 0.008774599 -0.029210488 -0.001315073 -0.008249873 0.036589784 0.000480994 0.012209483 0.036044200 0.000848039 -0.003924298 -0.000632355 0.001449830 -0.000176347 0.003248391 0.000842960 0.000251178 -0.001841174 -0.000657356 0.004227430 -0.000608474 -0.001686087 -0.002909487 0.003571091 -0.000427469 0.000284908 -0.002131398 -0.000857541 0.001937589 -0.005786334 -0.000220466 0.004503085 0.004369600 0.000906722 0.005786731 -0.002527219 0.000414376 0.002500096 -0.003703176 0.001167478 -0.031921004 0.015736103 0.000253140 -0.005883981 0.002215291 -0.000753658 0.021078834 -0.017670076 0.000921193 -0.000090281 -0.000966753 0.000889316 -0.000420484 -0.011936780 -0.002217128 0.002101449 -0.000005290 0.001757391 0.000647005 -0.005840228 -0.006240416 0.000385204 -0.006211017 0.006159679 -0.000576531 0.005665208 -0.006384773 0.000541470 0.006271674 0.005997795 -0.000114858 0.005947273 -0.005940916 -0.000409193 0.005516699 0.006130155 -0.000790723 -0.006503050 -0.005865587 -0.000273582 -0.005559045 0.006543643 0.000338492 -0.005398380 -0.006011648 0.000468119 -0.005502957 0.005828656 0.000600759 0.005714083 -0.006344108 -0.000290188 0.005887417 0.005871985 -0.000055043 0.005545731 0.006004350 -0.000546594 0.005757638 -0.005626709 -0.000053921 -0.005747265 -0.005856836 -0.001169879 -0.005409422 0.006248096 -0.000364902 -0.003513817 0.006136141 -0.000526362 -0.003095258 -0.006418910 0.001135167 0.006251719 0.005201296 0.001084933 0.005423771 -0.006104986 0.000814404 0.007192483 -0.003534329 0.000741983 0.006908405 0.004015817 -0.000828911 -0.004406029 0.005770419 -0.007919028 0.002011874 -0.000332710 -0.000851935 -0.005418656 -0.004975159 -0.002712561 -0.010299146 -0.002006340 -0.003292534 -0.010465525 0.000766219 0.000243062 -0.008739446 -0.004686265 -0.000038469 -0.009413405 0.003964462 0.003734992 0.002673728 -0.000105685 0.036589784 0.007542216 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -852.253096575585 -852.253184703900 -0.000088128315 -852.253398296833 -0.000213592934 -852.253391741085 0.000006555748 -852.253399933099 -0.000008192014 -852.253399895787 0.000000037312 -852.253400007137 -0.000000111350 -852.253400023067 -0.000000015930 -852.253400023752 -0.000000000685 -852.253400023796 -0.000000000044 -852.253400024 10 8.478159524476e+02 -4.527966789945e+03 1.556226512248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209148 IEndB= 209148 NGot= 402653184 MDV= 402523427 LenX= 402523427 LenY= 402460486 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814735 -18.769879 -18.766660 -10.041332 -10.005215 -9.958752 -9.927260 -9.902930 -9.899997 -9.899763 -9.892925 -9.889334 -9.887012 -9.885718 -9.885530 -9.884497 -9.883768 -9.883228 -9.877451 -1.016565 -0.962743 -0.938676 -0.742582 -0.729749 -0.722174 -0.708532 -0.687533 -0.668143 -0.653208 -0.623352 -0.589232 -0.554920 -0.528778 -0.524787 -0.514590 -0.508723 -0.506310 -0.485373 -0.457042 -0.449379 -0.433923 -0.426365 -0.417008 -0.413448 -0.398939 -0.397317 -0.390503 -0.379290 -0.377942 -0.374412 -0.367087 -0.362739 -0.355344 -0.349537 -0.341115 -0.336693 -0.334214 -0.331051 -0.319633 -0.318729 -0.311563 -0.303699 -0.300296 -0.293707 -0.288979 -0.287168 -0.281892 -0.278423 -0.275265 -0.272498 -0.269748 -0.265252 -0.253172 -0.237025 -0.210062 -0.078285 -0.050199 0.042261 0.075665 0.080506 0.084695 0.089682 0.093579 0.095592 0.104314 0.113963 0.115529 0.118695 0.122632 0.129647 0.132223 0.139140 0.141284 0.145810 0.147868 0.148593 0.150954 0.158715 0.163759 0.164685 0.166799 0.168523 0.179953 0.180561 0.182687 0.184711 0.188499 0.189406 0.194388 0.195070 0.196984 0.199496 0.204852 0.206549 0.211913 0.221287 0.221897 0.228301 0.232960 0.238446 0.240046 0.244048 0.246511 0.257247 0.265036 0.268919 0.272332 0.275176 0.280743 0.289697 0.295500 0.298397 0.305313 0.309266 0.312909 0.315004 0.315590 0.322047 0.333974 0.340904 0.349647 0.351733 0.357350 0.359138 0.373170 0.381904 0.386073 0.389231 0.395745 0.406466 0.414152 0.429495 0.432264 0.446990 0.460318 0.464104 0.470709 0.472277 0.484738 0.486925 0.493752 0.502081 0.504759 0.511440 0.525980 0.527847 0.547347 0.551179 0.555316 0.566686 0.587420 0.615356 0.656378 0.682903 0.698933 0.713058 0.755466 0.768514 0.803747 0.804770 0.834195 0.842328 0.855959 0.868465 0.873123 0.886694 0.903184 0.922647 0.936484 0.954328 0.959790 0.965082 0.969958 0.982669 0.989729 0.995865 1.000881 1.004674 1.022582 1.023448 1.041161 1.055404 1.084932 1.088724 1.090864 1.099037 1.103892 1.114999 1.120316 1.135736 1.138400 1.144602 1.160663 1.171350 1.175669 1.176984 1.179024 1.187765 1.191798 1.196900 1.217353 1.270930 1.323657 1.333724 1.345957 1.413422 1.486820 1.563063 1.610835 1.661178 1.728235 22.337827 22.471567 22.473786 22.513841 22.550464 22.577122 22.598706 22.603158 22.617741 22.625968 22.645656 22.661054 22.672483 22.683858 22.691256 22.694020 41.488690 41.519975 41.526932 29.115587 29.117178 29.117111 15.957543 15.958075 15.958789 15.953968 15.957097 15.958252 15.954613 15.958096 15.958088 15.958109 15.958932 15.958126 15.958151 15.958186 15.958209 15.957727 2.487073 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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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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0.000002815 0.000004846 -0.000001523 -0.000003004 0.000001002 0.000002203 0.000001214 0.000004718 0.000000268 0.000000747 -0.000004381 0.000000409 0.000005805 -0.000001836 -0.000000007 0.000006789 -0.000000997 -0.000000469 -0.000001783 -0.000003869 -0.000000115 -0.000001671 -0.000000027 0.000000170 0.000003220 0.000004053 -0.000000950 -0.000000625 0.000004807 0.000002035 -0.000002298 0.000001690 0.000000965 0.000006203 -0.000001844 -0.000000857 0.000000942 -0.000005156 -0.000004093 -0.000002075 -0.000005816 -0.000003081 0.000005092 -0.000002389 -0.000000807 0.000003810 0.000003719 -0.000000843 0.000003728 -0.000002106 0.000000933 -0.000001689 0.000000019 -0.000005818 -0.000001793 0.000003579 -0.000002054 0.000002579 0.000003599 0.000000764 -0.000007759 -0.000004349 -0.000007180 -0.000005287 -0.000012626 0.000001792 -0.000006942 -0.000005906 240.16939999999988 AuxInfo=1/0/N:15,19,13,11,9,7,5,4,6,8,10,12,14,17,18,16,3,2,1/CRV:15.3,16.3,17.1,18.1/rA:49OO1O1CCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s3s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000104190 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:15,19,13,11,9,7,5,4,6,8,10,12,14,17,18,16,3,2,1/CRV:15.3,16.3,17.1,18.1/rA:49OO1O1CCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s3s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11525.inp" -scrdir="/scratch/" chk=000104190-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 000104190 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 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 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 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 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 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| 0.000085 0.000031 0.084359 0.024701 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1271.6709236203 250 576 250 75 75 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 49 49 49 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 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:15,19,13,11,9,7,5,4,6,8,10,12,14,17,18,16,3,2,1/CRV:15.3,16.3,17.1,18.1/rA:49OO1O1CCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s3s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330593 0.000000 4.069441 4.154843 0.000000 7.592969 9.187551 11.095952 0.000000 8.927137 10.341441 12.465100 1.545337 0.000000 6.365133 7.776427 9.986168 1.545348 2.580101 0.000000 10.176716 11.730494 13.617264 2.584144 1.545349 3.965110 0.000000 5.010525 6.674301 8.606753 2.582676 3.964148 1.545121 5.166725 0.000000 11.498748 12.912251 14.976499 3.965863 2.581029 5.161051 1.545520 6.510398 0.000000 3.832117 5.226150 7.574538 3.962899 5.157972 2.577918 6.508425 1.545419 7.738796 0.000000 12.760430 14.286633 16.155373 5.168438 3.965802 6.511098 2.584372 7.750846 1.545366 9.074718 0.000000 2.435557 4.251967 6.192450 5.157879 6.502740 3.958591 7.741786 2.575258 9.069013 1.547218 10.325691 0.000000 14.074882 15.486240 17.506606 6.512933 5.162852 7.742723 3.966831 9.077900 2.581893 10.320273 1.546012 11.643080 0.000000 1.499775 2.759154 5.350836 6.470010 7.699435 5.119444 9.035910 3.926548 10.280130 2.541545 11.608923 1.527547 12.861412 0.000000 15.337033 16.844025 18.697345 7.745633 6.506328 9.071592 5.161645 10.327878 3.961105 11.641731 2.577290 12.902505 1.544024 14.178740 0.000000 1.389146 1.255148 3.443624 8.859940 10.135301 7.556653 11.439165 6.284625 12.715397 4.982136 14.019505 3.726610 15.296395 2.452177 16.593733 0.000000 2.398243 2.477776 2.435954 9.961911 11.318367 8.761486 12.543337 7.383775 13.885452 6.228092 15.125682 4.817346 16.458048 3.793176 17.701244 1.525008 0.000000 3.511529 3.111464 1.256003 10.922769 12.254833 9.711666 13.485652 8.369664 14.809954 7.195235 16.053154 5.844188 17.371939 4.778792 18.617064 2.548027 1.549951 0.000000 4.459785 3.190089 2.443330 11.846937 13.093715 10.534292 14.404970 9.298880 15.658177 7.986846 16.967941 6.779295 18.225791 5.500750 19.528259 3.213634 2.609744 1.517200 0.000000 7.661860 9.376622 10.892372 1.110195 2.179949 2.180024 2.805597 2.811305 4.249713 4.248622 5.275882 5.272031 6.684880 6.647205 7.811725 8.962672 9.979320 10.844108 11.838196 0.000000 7.679692 9.392393 11.263518 1.110172 2.180563 2.181255 2.821842 2.813676 4.260754 4.257539 5.302003 5.282615 6.705319 6.660740 7.844160 8.981497 10.005289 11.073626 12.059317 1.776015 0.000000 9.045352 10.320808 12.453268 2.179364 1.110352 2.799437 2.178876 4.244042 2.808132 5.261410 4.245473 6.669168 5.273733 7.760637 6.673968 10.196419 11.430393 12.258810 13.028432 2.540626 3.095397 0.000000 9.075100 10.354301 12.791770 2.180315 1.110280 2.815805 2.180334 4.256651 2.808523 5.285321 4.257521 6.691241 5.282580 7.789281 6.692327 10.229390 11.467372 12.476875 13.246613 3.095625 2.530367 1.775782 0.000000 6.544907 7.767002 9.981912 2.178759 2.806087 1.110244 4.243818 2.179602 5.270297 2.800788 6.674599 4.242206 7.807292 5.229076 9.181158 7.654401 8.919565 9.729522 10.467496 2.533606 3.095460 2.566894 3.141134 0.000000 6.562817 7.782449 10.383121 2.180169 2.808331 1.110219 4.257105 2.180554 5.281591 2.810595 6.698016 4.252470 7.827385 5.242836 9.211597 7.673239 8.945773 9.981854 10.713775 3.095586 2.537117 3.118066 2.587185 1.776005 0.000000 10.223640 11.872278 13.446351 2.813609 2.179820 4.248786 1.110270 5.282082 2.180115 6.681099 2.805797 7.814325 4.250817 9.157994 5.270102 11.513395 12.552634 13.416229 14.390753 2.577806 3.150754 2.532814 3.095605 4.428459 4.787267 0.000000 10.250951 11.903306 13.760993 2.814413 2.181333 4.261186 1.110242 5.292907 2.180625 6.701482 2.821677 7.834076 4.261016 9.183783 5.291468 11.543924 12.587164 13.616699 14.590007 3.125039 2.596393 3.095660 2.538444 4.786467 4.462113 1.775859 0.000000 5.117167 6.936723 8.346092 2.808109 4.250244 2.180240 5.277882 1.109819 6.684912 2.179950 7.819868 2.799463 9.199649 4.216128 10.374543 6.432126 7.409840 8.270336 9.292129 2.579640 3.130969 4.440882 4.788843 2.538254 3.095979 5.157300 5.459745 0.000000 5.129622 6.940963 8.813791 2.818032 4.258292 2.180751 5.298321 1.109854 6.701974 2.180749 7.849838 2.804732 9.225509 4.220778 10.411560 6.443073 7.431584 8.555999 9.557449 3.143874 2.593029 4.784785 4.449707 3.095682 2.533167 5.479359 5.189303 1.776155 0.000000 11.580501 12.883195 14.958911 4.246178 2.800350 5.263293 2.179543 6.675440 1.110417 7.796877 2.179276 9.179167 2.809726 10.314616 4.245809 12.753030 13.966888 14.803890 15.593016 4.443128 4.787483 2.569126 3.117343 5.135944 5.438601 2.541028 3.095524 6.801630 7.039511 0.000000 11.619842 12.930587 15.255734 4.257621 2.816903 5.289933 2.180370 6.697632 1.110339 7.831303 2.180276 9.210736 2.809021 10.354629 4.251957 12.797177 14.012757 15.000819 15.794067 4.787854 4.449531 3.143895 2.587627 5.466337 5.174742 3.095737 2.530363 7.044412 6.827501 1.775789 0.000000 4.147130 5.229041 8.086437 4.252059 5.277160 2.806140 6.692418 2.179060 7.821716 1.109963 9.212218 2.186683 10.386295 2.774619 11.753824 5.151958 6.480462 7.551332 8.217020 4.784426 4.452537 5.438091 5.168569 3.123013 2.581401 7.037760 6.833718 3.094490 2.533448 7.917687 7.756053 0.000000 4.137746 5.228366 7.579859 4.241711 5.265725 2.801412 6.671755 2.178059 7.801976 1.109911 9.181902 2.185280 10.358118 2.773053 11.716097 5.143993 6.461580 7.231932 7.912259 4.430890 4.783121 5.132444 5.458171 2.565601 3.131127 6.785861 7.037449 2.533851 3.094339 7.701378 7.942409 1.776896 0.000000 12.794443 14.397897 16.007432 5.285888 4.250803 6.684054 2.815384 7.825848 2.180807 9.195287 1.110327 10.377116 2.179866 11.699857 2.799531 14.075937 15.130058 15.990511 16.950422 5.157399 5.486512 4.430892 4.788873 6.787256 7.043407 2.579671 3.151945 7.736676 7.973124 2.534120 3.096292 9.462070 9.259138 0.000000 12.830140 14.441130 16.284853 5.294921 4.262552 6.705682 2.815475 7.844769 2.182085 9.225038 1.110338 10.405107 2.180004 11.735644 2.807855 14.116283 15.172358 16.173002 17.135971 5.456328 5.193382 4.788618 4.463842 7.041690 6.842902 3.125837 2.597068 7.950454 7.786100 3.096520 2.539042 9.328187 9.461468 1.775830 0.000000 2.656138 4.644021 6.463284 5.293899 6.699853 4.259413 7.844931 2.816778 9.221811 2.187489 10.415112 1.106891 11.773121 2.162291 12.984607 3.971932 4.874511 6.092869 7.114190 5.470715 5.183706 7.038205 6.828934 4.788079 4.454904 7.963679 7.779777 3.135925 2.590769 9.460757 9.319609 2.544023 3.102202 10.503540 10.376303 0.000000 2.643611 4.643666 5.818347 5.285066 6.689850 4.255408 7.826576 2.816041 9.204023 2.187014 10.387459 1.106756 11.747186 2.161087 12.949548 3.962926 4.851324 5.693470 6.760551 5.163829 5.470488 6.803256 7.049728 4.442903 4.793640 7.741210 7.959097 2.584323 3.142718 9.279020 9.474258 3.102822 2.540966 10.320236 10.495817 1.779118 0.000000 14.173859 15.502670 17.746104 6.693948 5.285470 7.829835 4.253382 9.212733 2.811726 10.390387 2.178304 11.753604 1.109311 12.921586 2.182122 15.364766 16.565289 17.535179 18.343618 7.038418 6.824434 5.462862 5.169567 7.943065 7.756514 4.784089 4.446319 9.463565 9.315447 3.137851 2.582044 10.337663 10.466010 3.093540 2.530349 11.848674 11.959768 0.000000 14.133158 15.452385 17.484468 6.679508 5.267014 7.802182 4.247491 9.188706 2.802369 10.354773 2.177892 11.720582 1.109344 12.879839 2.181949 15.318710 16.518382 17.358797 18.161270 6.803607 7.044086 5.141635 5.442194 7.708306 7.923703 4.443127 4.787898 9.277937 9.465307 2.572587 3.121071 10.448541 10.273564 2.536501 3.093359 11.952686 11.798623 1.774553 0.000000 2.122251 2.706033 5.299411 6.703060 7.834025 5.296358 9.214680 4.269498 10.390266 2.829361 11.754210 2.200851 12.954558 1.105716 14.301672 2.707033 4.106054 4.770764 5.327632 6.821128 7.063134 7.737263 7.969950 5.170460 5.482188 9.293390 9.489841 4.458410 4.803822 10.306095 10.501851 3.155867 2.604867 11.810150 11.982135 3.102939 2.539669 13.045681 12.878117 0.000000 2.124371 2.697991 5.991104 6.719992 7.854530 5.311117 9.241106 4.278016 10.418225 2.839954 11.789992 2.201883 12.990449 1.105765 14.345088 2.706685 4.118123 5.230170 5.760822 7.066175 6.850359 7.958877 7.787018 5.484648 5.199855 9.490366 9.348595 4.806949 4.465615 10.483978 10.374494 2.618500 3.170121 11.982090 11.887215 2.535329 3.102409 12.956053 13.033207 1.791807 0.000000 15.438649 17.017763 18.852669 7.873285 6.731945 9.254148 5.322747 10.441696 4.287158 11.801806 2.843762 13.009543 2.198418 14.325560 1.106574 16.718881 17.784990 18.763940 19.717367 7.977147 7.814949 7.069806 6.864858 9.491570 9.358640 5.488053 5.218718 10.516387 10.407509 4.813681 4.481355 11.886954 11.977783 3.158370 2.621692 12.997491 13.079994 2.549598 3.108615 14.531580 14.467647 0.000000 16.255220 17.689363 19.643496 8.674585 7.360057 9.939291 6.101119 11.250574 4.780706 12.516567 3.540885 13.821325 2.204942 15.057607 1.105687 17.488163 18.632108 19.540196 20.411428 8.782563 8.810709 7.452429 7.467831 9.997008 10.024461 6.261472 6.278619 11.331419 11.365016 4.934977 4.938934 12.586887 12.551370 3.817714 3.822967 13.929465 13.896318 2.530012 2.531327 15.149213 15.191912 1.787289 0.000000 15.402531 16.972734 18.606787 7.862411 6.718355 9.231733 5.319490 10.421840 4.281651 11.771456 2.844883 12.980995 2.198004 14.288910 1.106532 16.677636 17.742599 18.599731 19.548084 7.771291 8.010388 6.823719 7.074261 9.295635 9.499328 5.193655 5.516262 10.350354 10.544350 4.463695 4.814170 11.985045 11.809940 2.614007 3.173641 13.094590 12.933571 3.108377 2.547213 14.381475 14.538247 1.785453 1.787295 0.000000 2.406131 3.338878 2.548705 9.630429 11.054707 8.550379 12.190452 7.090906 13.589928 6.115632 14.759656 4.606107 16.141514 3.905783 17.326070 2.163216 1.099389 2.174400 3.519712 9.580582 9.603393 11.232639 11.264004 8.791183 8.813568 12.147829 12.177188 7.024652 7.044700 13.726238 13.765128 6.474910 6.459360 14.722179 14.758001 4.519989 4.500336 16.288332 16.248594 4.372166 4.376312 17.368826 18.289839 17.333111 0.000000 3.122104 2.784650 3.187589 10.622931 11.962768 9.404834 13.202556 8.050637 14.531609 6.869827 15.785016 5.498856 17.106440 4.424079 18.361275 2.135380 1.106626 2.170119 2.777804 10.722741 10.599252 12.124103 12.029901 9.623985 9.483288 13.278920 13.193909 8.184011 8.007933 14.653809 14.592109 6.972790 7.180267 15.845981 15.788962 5.420165 5.686650 17.157368 17.201447 4.834298 4.499975 18.408620 19.285056 18.451474 1.806959 0.000000 5.060225 3.734494 3.089507 12.585436 13.848006 11.272488 15.159733 10.014456 16.424592 8.700427 17.735194 7.456780 19.001962 6.168617 20.305125 3.760820 2.946949 2.156280 1.108001 12.624267 12.728997 13.837584 13.950169 11.274580 11.388558 15.185560 15.289625 10.067050 10.183247 16.404709 16.518078 8.845490 8.716985 17.752337 17.857541 7.665962 7.518292 19.083472 18.975907 6.127770 6.296580 20.455338 21.193589 20.355719 3.839905 2.693312 0.000000 4.162060 2.422449 3.222550 11.358301 12.533693 9.978150 13.900316 8.835784 15.095547 7.437260 16.452247 6.364526 17.661256 4.965676 19.004808 2.844584 2.786209 2.164050 1.105084 11.423545 11.610711 12.435975 12.626710 9.871099 10.083715 13.945998 14.118141 8.924370 9.146673 15.002890 15.181405 7.572742 7.307701 16.484822 16.648179 6.773924 6.476553 17.736100 17.573042 4.706982 5.101271 19.217134 19.856167 19.066923 3.828951 2.938395 1.775699 0.000000 5.265615 4.049778 2.597645 12.448648 13.675611 11.148642 14.977550 9.940971 16.215941 8.649621 17.518122 7.483717 18.764522 6.245049 20.060988 4.113050 3.540537 2.162970 1.100512 12.373683 12.726466 13.542764 13.882667 10.998819 11.391143 14.907540 15.218436 9.851823 10.276955 16.094067 16.399352 8.954823 8.468743 17.452219 17.734574 7.909464 7.354946 18.924541 18.651126 5.929320 6.598072 20.292812 20.937687 20.037780 4.328747 3.825276 1.797341 1.817414 0.000000 C16H30O3 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 0 0 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:15,19,13,11,9,7,5,4,6,8,10,12,14,17,18,16,3,2,1/CRV:15.3,16.3,17.1,18.1/rA:49OO1O1CCCCCCCCCCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s2;s16;s3s17;s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9533990 0.0473640 0.0468994 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= 15225 NPrTT= 75180 LenC2= 10055 LenP2D= 30975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.16D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 220 220 220 221 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -851.692905177582 -851.878667081518 -0.185761903936 -852.013672512575 -0.135005431057 -851.086875859393 0.926796653182 -852.174886242259 -1.088010382867 -852.232675629686 -0.057789387427 -852.252826110247 -0.020150480561 -852.253185821932 -0.000359711685 -852.253231918314 -0.000046096382 -852.253236922400 -0.000005004086 -852.253378803270 -0.000141880870 -852.253379571048 -0.000000767778 -852.253379070353 0.000000500695 -852.253379680798 -0.000000610445 -852.253379699931 -0.000000019133 -852.253379700305 -0.000000000374 -852.253379700321 -0.000000000016 -852.253379700314 0.000000000008 -852.253379700 18 8.478160142729e+02 -4.527966854066e+03 1.556226536473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209572 IEndB= 209572 NGot= 402653184 MDV= 402523003 LenX= 402523003 LenY= 402460062 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 2.00D+02 3.81D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 7.46D+01 1.63D+00. 147 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.68D-01 4.68D-02. 144 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 7.46D-05 6.77D-04. 59 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 3.57D-09 4.84D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.15D-13 5.63D-08. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.39D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 648 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.643 0.749 163.793 4.799 -2.294 145.880 291.066 -1.267 311.738 9.606 -1.343 255.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3234.800S 2017-07-28T23:10:05.000+02:00 -18.81473 -18.76988 -18.76666 -10.04133 -10.00521 -9.95875 -9.92725 -9.90293 -9.90000 -9.89976 -9.89293 -9.88934 -9.88701 -9.88572 -9.88553 -9.88450 -9.88377 -9.88323 -9.87745 -1.01656 -0.96274 -0.93868 -0.74258 -0.72975 -0.72217 -0.70853 -0.68753 -0.66814 -0.65321 -0.62335 -0.58923 -0.55492 -0.52878 -0.52479 -0.51459 -0.50872 -0.50631 -0.48537 -0.45704 -0.44938 -0.43392 -0.42636 -0.41701 -0.41345 -0.39894 -0.39732 -0.39050 -0.37929 -0.37794 -0.37441 -0.36709 -0.36274 -0.35534 -0.34954 -0.34111 -0.33669 -0.33421 -0.33105 -0.31963 -0.31873 -0.31156 -0.30370 -0.30030 -0.29371 -0.28898 -0.28717 -0.28189 -0.27842 -0.27527 -0.27250 -0.26975 -0.26525 -0.25317 -0.23703 -0.21006 -0.07828 -0.05020 0.04226 0.07566 0.08050 0.08469 0.08968 0.09357 0.09559 0.10431 0.11396 0.11553 0.11869 0.12264 0.12965 0.13222 0.13914 0.14128 0.14581 0.14788 0.14858 0.15095 0.15871 0.16376 0.16468 0.16679 0.16852 0.17995 0.18056 0.18268 0.18471 0.18850 0.18940 0.19439 0.19507 0.19698 0.19950 0.20485 0.20655 0.21192 0.22128 0.22190 0.22830 0.23296 0.23844 0.24004 0.24405 0.24651 0.25725 0.26505 0.26892 0.27233 0.27519 0.28075 0.28970 0.29550 0.29839 0.30531 0.30927 0.31291 0.31499 0.31558 0.32204 0.33396 0.34090 0.34964 0.35173 0.35735 0.35914 0.37317 0.38190 0.38607 0.38923 0.39575 0.40645 0.41415 0.42948 0.43226 0.44699 0.46030 0.46411 0.47071 0.47228 0.48474 0.48693 0.49375 0.50208 0.50476 0.51144 0.52597 0.52784 0.54735 0.55118 0.55531 0.56669 0.58743 0.61535 0.65638 0.68291 0.69893 0.71306 0.75545 0.76851 0.80375 0.80478 0.83419 0.84233 0.85596 0.86848 0.87312 0.88669 0.90321 0.92265 0.93649 0.95434 0.95979 0.96508 0.96997 0.98267 0.98973 0.99586 1.00089 1.00467 1.02258 1.02346 1.04115 1.05540 1.08493 1.08873 1.09087 1.09904 1.10390 1.11500 1.12033 1.13574 1.13840 1.14460 1.16066 1.17135 1.17567 1.17699 1.17903 1.18777 1.19180 1.19690 1.21736 1.27093 1.32366 1.33373 1.34596 1.41342 1.48681 1.56305 1.61082 1.66117 1.72823 22.33783 22.47157 22.47379 22.51384 22.55047 22.57713 22.59871 22.60316 22.61775 22.62597 22.64566 22.66106 22.67249 22.68386 22.69126 22.69402 41.48869 41.51998 41.52693 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 44 45 46 47 48 49 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 H H H H H H H H -0.248321 -0.250161 -0.194297 -0.386723 -0.383666 -0.383423 -0.383119 -0.383174 -0.371966 -0.378773 -0.354083 -0.393289 -0.356194 -0.290363 -0.696703 0.280742 -0.582518 0.222736 -0.755252 0.194472 0.194965 0.192818 0.193728 0.194247 0.194652 0.192000 0.192843 0.197647 0.196971 0.188959 0.189768 0.195380 0.196401 0.187609 0.188113 0.213754 0.217551 0.194851 0.194598 0.231136 0.228552 0.209670 0.215143 0.209775 0.277315 0.237779 0.233186 0.283336 0.251329 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 -0.248321 -0.250161 -0.194297 0.002714 0.002880 0.005476 0.001724 0.011444 0.006760 0.013008 0.021639 0.038016 0.033255 0.169325 -0.062115 0.280742 -0.067424 0.222736 0.012599 0.00000 -7.12744730e-01 -6.58514967e-01 -5.66542225e-01 2.55642941e+02 7.49406925e-01 1.63793382e+02 4.79857057e+00 -2.29419783e+00 1.45879958e+02 -17.3141 -0.0018 0.0004 0.0012 1.0564 4.7059 5.8612 15.4914 20.6352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1447 14.5825 20.4188 28.4460 34.4118 44.8037 52.7664 58.8907 65.2966 84.0658 96.3594 106.3863 117.3096 125.6124 130.5962 144.3156 153.4158 154.6577 158.1288 184.3181 213.3366 230.1421 252.4833 265.7267 330.5744 344.6459 388.8793 414.9717 449.9450 473.1871 490.3150 498.5990 520.7854 590.3574 708.6612 719.4124 721.3123 726.7704 738.8657 759.0454 792.7232 795.8426 833.2285 840.9905 884.1952 887.3751 888.7789 937.6531 938.4486 980.8046 988.7395 992.1065 1012.3192 1017.5412 1029.5054 1030.2994 1038.5247 1054.6363 1070.9126 1078.3278 1081.4080 1082.5843 1097.9870 1103.7635 1125.6278 1150.3280 1181.7403 1183.5518 1202.7226 1204.0902 1223.3144 1228.3695 1233.8351 1252.3342 1260.6415 1271.1491 1278.9405 1280.6971 1281.6327 1288.0439 1288.8165 1290.9905 1297.5026 1298.8566 1312.5076 1334.4180 1349.1180 1353.1905 1356.2817 1358.7246 1372.8595 1374.3018 1389.6914 1430.6785 1446.9088 1454.6712 1458.8758 1459.0241 1461.9575 1462.8702 1465.5120 1467.2176 1470.6313 1475.2229 1477.1961 1479.9007 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