Gaussian 09 GINC-KIMIK2081 CBGUSER 000251342 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.1635999999998 0 1 AuxInfo=1/0/N:20,21,22,12,13,17,18,19,8,10,9,11,14,15,16,7,4,5,6,1,2,3/CRV:13.3,14.3,15.3,17.1,18.1,19.1/rA:47OOOO1O1O1NCCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s7s8;s8;s10;s1s4s9;s2s5s11;s3s6s7;s1;s2;s3;s17;s18;s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11603.inp" -scrdir="/scratch/" chk=000251342.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251342 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 17 15 18 16 19 14 15 16 10 11 16 9 11 12 23 10 14 24 13 25 15 26 27 28 29 30 31 32 20 33 34 21 35 36 22 37 38 39 40 41 42 43 44 45 46 47 1.3735 1.4648 1.372 1.4637 1.384 1.4661 1.2078 1.2066 1.2131 1.5045 1.4774 1.3963 1.5547 1.5556 1.5198 1.1242 1.5596 1.5115 1.1213 1.5211 1.1218 1.5368 1.1241 1.0983 1.0997 1.0977 1.1014 1.096 1.1033 1.5136 1.1044 1.1055 1.5143 1.1054 1.1046 1.5131 1.1057 1.1049 1.0966 1.0979 1.1006 1.0972 1.1004 1.0968 1.0961 1.0975 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 16 10 10 11 9 9 9 11 11 12 8 8 8 10 10 14 7 7 7 9 9 13 7 7 7 8 8 15 8 8 8 27 27 28 10 10 10 30 30 31 1 1 4 2 2 5 3 3 6 1 1 1 20 20 33 2 2 2 21 21 35 3 3 3 22 22 37 17 17 17 39 39 40 18 18 18 42 42 43 19 19 19 45 45 46 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 19 11 16 16 11 12 23 12 23 23 10 14 24 14 24 24 9 13 25 13 25 25 8 15 26 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 9 9 5 11 11 6 7 7 20 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 118.1829 118.3863 116.3822 112.1148 121.2999 123.5885 104.736 112.905 108.8043 113.6565 107.6292 108.8676 107.4496 110.9771 109.8125 111.0335 109.1338 108.4164 103.4316 112.2046 106.9611 112.3214 111.5348 110.1158 103.1555 111.6611 109.7995 111.1797 112.2586 108.7357 110.9911 111.2524 112.9251 107.1226 107.2202 107.0354 110.983 111.506 112.0642 107.4047 106.6626 107.9715 122.4239 108.433 129.1348 122.7032 107.461 129.8337 124.0968 109.4318 126.3886 109.7698 108.4956 100.6691 112.7574 113.3652 111.0187 109.9437 100.7309 108.4076 113.3622 112.7015 110.9448 110.0811 100.1411 108.4064 113.4938 112.7902 111.1036 111.482 111.644 111.2923 107.6698 107.3564 107.165 111.6457 111.1513 111.3834 107.3902 107.7093 107.3459 111.5463 111.6867 111.0768 107.8617 107.3962 107.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 11 11 11 16 16 16 10 10 10 16 16 16 10 10 11 11 11 11 11 12 12 12 23 23 23 9 9 9 12 12 12 23 23 23 9 9 9 11 11 11 23 23 23 8 8 8 14 14 14 24 24 24 8 8 10 10 24 24 7 7 7 9 9 9 25 25 25 7 7 8 8 26 26 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 4 9 20 33 34 5 11 21 35 36 6 7 22 37 38 9 13 25 9 13 25 8 15 26 8 15 26 3 6 3 6 10 14 24 10 14 24 10 14 24 7 15 26 7 15 26 7 15 26 27 28 29 27 28 29 27 28 29 7 13 25 7 13 25 7 13 25 1 4 1 4 1 4 30 31 32 30 31 32 30 31 32 2 5 2 5 2 5 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 3.4142 -177.5395 77.2409 -46.3788 -162.9866 -0.4074 179.1223 -77.2114 162.9133 46.3927 4.8553 -172.017 75.1902 -165.036 -48.6117 16.6864 -104.5949 134.5512 177.7607 56.4794 -64.3746 -29.2849 90.1906 -149.1251 170.1469 -70.3776 50.3067 -167.909 15.3085 -9.0527 174.1648 -20.083 -141.6469 98.5011 -144.2455 94.1906 -25.6614 94.7752 -26.7888 -146.6408 29.2037 -90.6038 147.3372 152.8854 33.0779 -88.981 -86.4738 153.7188 31.6598 -69.8321 170.9861 50.6025 171.053 51.8712 -68.5124 51.1112 -68.0705 171.5458 3.0825 124.285 -111.5422 124.6112 -114.1863 9.9865 -115.938 5.2645 129.4373 -166.4636 12.4986 74.0965 -106.9413 -45.7825 133.1797 -64.7023 175.5978 54.4296 179.2705 59.5706 -61.5976 54.3142 -65.3857 173.4461 145.6218 -34.8936 -99.7634 79.7212 24.3185 -156.1969 171.0768 50.6059 -69.0918 -67.8365 171.6925 51.9948 59.3868 -61.0841 179.2181 -50.9358 68.9531 -171.3901 60.9343 -179.1768 -59.5201 -171.9953 -52.1064 67.5504 171.4893 50.6985 -68.7314 60.1848 -60.6059 179.9641 -67.295 171.9142 52.4842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14524 LenP2D= 44914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.72D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00236 0.00333 0.00372 0.00409 0.00490 0.00507 0.00554 0.00582 0.00655 0.00703 0.00749 0.00832 0.01757 0.01889 0.02058 0.02281 0.02652 0.02777 0.03788 0.03962 0.04095 0.04265 0.04472 0.04574 0.04985 0.05072 0.05076 0.05151 0.05270 0.05484 0.05530 0.05541 0.05583 0.05602 0.05682 0.05707 0.05741 0.05757 0.05812 0.05835 0.05843 0.05853 0.05872 0.06043 0.06368 0.06763 0.07168 0.08983 0.10873 0.11603 0.11663 0.11695 0.12645 0.13539 0.13736 0.13784 0.13852 0.14520 0.15452 0.15810 0.15934 0.15976 0.15982 0.15990 0.16002 0.16004 0.16013 0.16019 0.16053 0.16083 0.16101 0.16249 0.17887 0.19858 0.20828 0.21448 0.21885 0.22333 0.23451 0.23946 0.24461 0.24966 0.25040 0.25153 0.25438 0.26152 0.26940 0.27462 0.28080 0.29009 0.29649 0.29826 0.30190 0.30587 0.30905 0.30955 0.31107 0.31181 0.31364 0.31569 0.31942 0.32842 0.33029 0.33072 0.33088 0.33118 0.33160 0.33193 0.33393 0.33435 0.33512 0.33517 0.33618 0.33740 0.33759 0.33883 0.33902 0.33948 0.33991 0.34034 0.34048 0.34138 0.34235 0.34618 0.36309 0.36637 0.38498 0.44172 0.45964 0.50414 0.50905 0.70889 0.73464 0.76553 RFO step: Lambda=-2.54578057D-09. 1 2 0.00022916 0.00000004 0.00000003 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 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 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 2.63707 2.83198 2.62889 2.83172 2.67014 2.81579 2.37033 2.36737 2.38269 2.82549 2.78088 2.59713 2.93338 2.95338 2.90500 2.09247 2.96587 2.87087 2.08656 2.90759 2.09556 2.90693 2.07994 2.08706 2.08690 2.08955 2.08293 2.08835 2.08596 2.89299 2.08655 2.08157 2.89304 2.08150 2.08659 2.89426 2.08291 2.08651 2.08966 2.08576 2.08421 2.08583 2.08416 2.08974 2.09049 2.08634 2.08441 2.03660 2.03598 2.00933 1.99029 2.11603 2.17455 1.79306 1.99629 1.87603 2.02501 1.86022 1.90269 1.83929 1.96214 1.93006 1.94062 1.88594 1.90391 1.78351 1.97870 1.88417 1.96989 1.93161 1.91153 1.78467 1.94921 1.93935 1.95918 1.95193 1.88007 1.91975 1.94032 1.94884 1.88266 1.88536 1.88471 1.92628 1.91156 1.91870 1.90117 1.90591 1.89990 2.15371 1.93232 2.19706 2.16294 1.92084 2.19920 2.16466 1.92754 2.19098 1.93072 1.89269 1.80569 1.94457 1.95824 1.92627 1.93913 1.80364 1.88895 1.95743 1.94421 1.92468 1.93810 1.80735 1.89459 1.95595 1.94005 1.92280 1.91459 1.93609 1.93504 1.88815 1.88674 1.90195 1.93661 1.93571 1.91213 1.90414 1.88767 1.88625 1.91713 1.93665 1.92942 1.88875 1.88790 1.90285 0.04659 -3.08096 1.49249 -0.64489 -2.69036 -0.00050 3.12066 -1.47922 2.70157 0.66057 0.05339 -3.08767 1.49094 -2.68993 -0.64677 0.01602 -2.10915 2.05320 -3.05591 1.10211 -1.01873 -0.39432 1.70398 -2.47942 2.67491 -1.50997 0.58981 -3.10678 0.03535 0.11212 -3.02893 -0.61404 -2.73060 1.41986 -2.82369 1.34294 -0.78979 1.34437 -0.77219 -2.90492 0.60263 -1.48871 2.67888 2.79372 0.70237 -1.41322 -1.36745 2.82439 0.70880 -1.13057 3.06849 0.96238 3.06905 0.98493 -1.12118 0.96978 -1.11433 3.06274 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-0.00022 -0.00025 -0.00015 -0.00017 0.00014 0.00011 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00005 -0.00004 -0.00006 -0.00007 -0.00003 -0.00004 -0.00005 0.00004 0.00006 0.00005 0.00005 0.00007 0.00005 0.00003 0.00005 0.00004 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00004 0.00001 -0.00001 0.00004 0.00018 0.00019 0.00015 0.00016 0.00016 0.00018 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00004 -0.00003 0.00002 0.00008 0.00005 0.00010 0.00007 0.00012 -0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00003 -0.00006 -0.00007 -0.00003 -0.00006 -0.00006 -0.00003 -0.00006 -0.00006 -0.00015 -0.00014 -0.00013 -0.00015 -0.00014 -0.00013 -0.00014 -0.00012 -0.00011 2.63707 2.83196 2.62892 2.83170 2.67015 2.81579 2.37034 2.36737 2.38268 2.82552 2.78087 2.59715 2.93338 2.95340 2.90500 2.09247 2.96584 2.87087 2.08656 2.90757 2.09555 2.90694 2.07993 2.08707 2.08690 2.08955 2.08293 2.08835 2.08596 2.89299 2.08656 2.08158 2.89304 2.08150 2.08659 2.89425 2.08291 2.08652 2.08967 2.08576 2.08420 2.08583 2.08416 2.08974 2.09049 2.08635 2.08441 2.03660 2.03598 2.00933 1.99029 2.11598 2.17460 1.79305 1.99627 1.87603 2.02503 1.86022 1.90269 1.83930 1.96213 1.93006 1.94064 1.88592 1.90390 1.78351 1.97869 1.88413 1.96990 1.93164 1.91154 1.78468 1.94922 1.93932 1.95920 1.95194 1.88006 1.91976 1.94033 1.94886 1.88264 1.88535 1.88470 1.92628 1.91158 1.91872 1.90115 1.90591 1.89988 2.15372 1.93229 2.19707 2.16295 1.92081 2.19923 2.16467 1.92754 2.19097 1.93074 1.89268 1.80567 1.94458 1.95824 1.92626 1.93909 1.80365 1.88896 1.95744 1.94421 1.92467 1.93811 1.80735 1.89459 1.95594 1.94006 1.92279 1.91460 1.93609 1.93503 1.88814 1.88676 1.90194 1.93661 1.93571 1.91216 1.90412 1.88768 1.88623 1.91713 1.93664 1.92944 1.88874 1.88790 1.90284 0.04645 -3.08109 1.49278 -0.64461 -2.69006 -0.00047 3.12074 -1.47941 2.70138 0.66038 0.05337 -3.08772 1.49094 -2.68994 -0.64679 0.01601 -2.10917 2.05320 -3.05567 1.10235 -1.01847 -0.39430 1.70403 -2.47940 2.67466 -1.51020 0.58956 -3.10692 0.03518 0.11226 -3.02882 -0.61403 -2.73062 1.41986 -2.82368 1.34291 -0.78980 1.34439 -0.77221 -2.90492 0.60261 -1.48875 2.67882 2.79368 0.70232 -1.41329 -1.36747 2.82435 0.70874 -1.13053 3.06855 0.96243 3.06910 0.98500 -1.12113 0.96982 -1.11428 3.06278 0.37708 2.50827 -1.62557 2.50761 -1.64438 0.50496 -1.68667 0.44453 2.59387 -2.63175 0.52433 1.59388 -1.53323 -0.48429 2.67178 -1.14078 3.04941 0.96267 3.12508 1.03209 -1.05466 0.96461 -1.12838 3.06806 2.54258 -0.61992 -1.74792 1.37277 0.40845 -2.75404 3.05587 0.97094 -1.14476 -1.12052 3.07773 0.96203 1.04928 -1.03566 3.13183 -0.95943 1.15985 -3.04256 1.04941 -3.11449 -1.03372 -3.06695 -0.94767 1.13310 3.06280 0.97515 -1.13829 1.05091 -1.03674 3.13300 -1.10921 3.08632 0.97288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001058 0.000229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.523339e-09 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 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 17 15 18 16 19 14 15 16 10 11 16 9 11 12 23 10 14 24 13 25 15 26 27 28 29 30 31 32 20 33 34 21 35 36 22 37 38 39 40 41 42 43 44 45 46 47 1.3955 1.4986 1.3911 1.4985 1.413 1.4901 1.2543 1.2528 1.2609 1.4952 1.4716 1.3743 1.5523 1.5629 1.5373 1.1073 1.5695 1.5192 1.1042 1.5386 1.1089 1.5383 1.1007 1.1044 1.1043 1.1057 1.1022 1.1051 1.1038 1.5309 1.1042 1.1015 1.5309 1.1015 1.1042 1.5316 1.1022 1.1041 1.1058 1.1037 1.1029 1.1038 1.1029 1.1058 1.1062 1.104 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 16 10 10 11 9 9 9 11 11 12 8 8 8 10 10 14 7 7 7 9 9 13 7 7 7 8 8 15 8 8 8 27 27 28 10 10 10 30 30 31 1 1 4 2 2 5 3 3 6 1 1 1 20 20 33 2 2 2 21 21 35 3 3 3 22 22 37 17 17 17 39 39 40 18 18 18 42 42 43 19 19 19 45 45 46 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 18 19 11 16 16 11 12 23 12 23 23 10 14 24 14 24 24 9 13 25 13 25 25 8 15 26 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 9 9 5 11 11 6 7 7 20 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 116.6883 116.6532 115.1262 114.0355 121.2398 124.5928 102.7346 114.3788 107.4883 116.0247 106.5826 109.0159 105.3833 112.4224 110.5844 111.1894 108.0566 109.0859 102.1876 113.3713 107.955 112.8663 110.6732 109.5227 102.2541 111.6816 111.1166 112.2529 111.8373 107.7199 109.9937 111.1723 111.6603 107.8686 108.0229 107.9856 110.368 109.5243 109.9337 108.9292 109.2004 108.8564 123.3988 110.7137 125.8821 123.9275 110.0562 126.0048 124.0261 110.4399 125.534 110.6223 108.443 103.4582 111.4159 112.1987 110.367 111.1037 103.3408 108.2289 112.1523 111.3949 110.2758 111.0448 103.5536 108.5519 112.0678 111.1565 110.168 109.6978 110.9297 110.8696 108.1831 108.1021 108.9736 110.9598 110.908 109.5572 109.099 108.1555 108.0741 109.8432 110.9621 110.5479 108.2171 108.1685 109.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 18 18 15 15 15 19 19 16 16 16 11 11 11 16 16 16 10 10 10 16 16 16 10 10 11 11 11 11 11 12 12 12 23 23 23 9 9 9 12 12 12 23 23 23 9 9 9 11 11 11 23 23 23 8 8 8 14 14 14 24 24 24 8 8 10 10 24 24 7 7 7 9 9 9 25 25 25 7 7 8 8 26 26 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 3 3 3 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 14 14 17 17 17 15 15 18 18 18 16 16 19 19 19 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 9 20 33 34 5 11 21 35 36 6 7 22 37 38 9 13 25 9 13 25 8 15 26 8 15 26 3 6 3 6 10 14 24 10 14 24 10 14 24 7 15 26 7 15 26 7 15 26 27 28 29 27 28 29 27 28 29 7 13 25 7 13 25 7 13 25 1 4 1 4 1 4 30 31 32 30 31 32 30 31 32 2 5 2 5 2 5 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 2.6692 -176.526 85.5133 -36.9497 -154.146 -0.0287 178.8008 -84.7531 154.7887 37.848 3.0593 -176.9104 85.4246 -154.1219 -37.0574 0.9179 -120.8453 117.6396 -175.0905 63.1464 -58.3688 -22.593 97.631 -142.0603 153.2609 -86.5151 33.7936 -178.0053 2.0256 6.4239 -173.5451 -35.182 -156.4519 81.3519 -161.7854 76.9447 -45.2515 77.0266 -44.2433 -166.4395 34.5282 -85.297 153.4884 160.0683 40.2431 -80.9715 -78.3489 161.8258 40.6112 -64.7771 175.8118 55.1406 175.8434 56.4323 -64.2389 55.5645 -63.8466 175.4822 21.6052 143.7143 -93.1398 143.6748 -94.2161 28.9298 -96.6393 25.4698 148.6157 -150.7983 30.0309 91.3141 -87.8567 -27.7575 153.0718 -65.3619 174.7179 55.1558 179.0535 59.1333 -60.4288 55.2707 -64.6495 175.7884 145.6777 -35.5229 -100.1512 78.6483 23.3988 -157.8017 175.0905 55.6324 -65.5895 -64.1998 176.3421 55.1202 60.1207 -59.3373 179.4408 -54.9695 66.4581 -174.3222 60.1285 -178.4439 -59.2242 -175.7218 -54.2942 64.9255 175.4945 55.8801 -65.2117 60.2212 -59.3932 179.515 -63.5453 176.8403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1635999999998 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3.650464 5.380157 2.956455 1.768223 0.000000 4.585699 3.108818 5.474183 4.360549 2.926828 6.191774 3.981345 2.194133 2.783915 3.920389 2.934247 1.097694 4.380426 3.810362 2.660480 5.215057 5.860654 3.806646 6.911618 6.856510 3.324158 7.763302 3.101830 2.390803 4.879860 3.668830 1.767753 1.766760 0.000000 4.384864 5.518357 4.070477 5.467280 3.736349 2.556206 2.818539 4.491418 3.520739 2.174099 3.994242 5.566643 1.101379 4.444914 4.189010 2.851515 5.588162 6.353058 4.911750 5.677349 6.873087 5.644771 5.169452 3.622346 2.489877 4.872625 6.236283 6.294439 5.365826 0.000000 3.061774 5.868395 5.314797 4.668068 3.989770 4.086440 3.466991 4.185695 2.820962 2.176590 4.299707 5.020256 1.096046 3.496963 4.503521 4.109522 4.277812 6.687383 6.396404 4.720788 6.834107 7.091896 4.918833 2.559561 2.566133 5.349391 5.446728 5.955725 4.721698 1.771024 0.000000 4.206013 4.368026 4.210729 5.223143 2.308581 3.632507 2.756724 3.653457 2.848546 2.189088 3.293138 4.337769 1.103346 4.123010 3.022009 3.315256 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6.028673 4.945891 4.193989 6.777334 5.444810 7.231360 4.643360 2.450454 9.442694 5.935277 0.000000 2.491108 8.830641 8.377730 3.358390 7.515952 7.003009 6.206265 5.747806 4.491472 4.767639 6.796931 6.446689 4.871387 3.229228 7.638366 7.090186 1.530905 9.884047 9.483964 0.000000 7.395856 2.498238 6.133894 7.578225 3.334466 7.669583 5.700117 4.924771 5.656094 6.371535 4.524078 4.185062 6.796174 6.869084 3.226448 6.511797 8.749833 1.530932 7.329825 9.859007 0.000000 8.693814 5.916456 2.490980 7.727147 6.368976 3.349797 4.360298 6.080522 6.621780 5.560748 4.877648 7.298602 6.289728 7.623236 5.657939 3.218332 9.826944 7.022597 1.531574 9.756663 8.372124 0.000000 4.008694 4.102287 4.314207 2.559025 4.296130 4.693386 2.716474 1.107287 2.160717 2.825597 2.157870 2.167605 4.310154 2.652606 3.476031 3.821525 5.049709 5.505533 5.663237 5.674511 5.838243 5.859719 0.000000 2.452967 4.247564 5.068995 3.294404 2.837065 4.895749 2.924706 2.198625 1.104162 2.180981 2.853006 2.760776 2.592822 2.150383 3.049366 4.224186 3.940419 5.120659 6.486080 4.806021 5.140704 7.275885 3.077970 0.000000 3.400118 5.526859 4.064468 3.038413 4.540571 2.850819 2.118382 3.019345 2.218515 1.108924 3.189149 4.480553 2.176574 2.609769 4.333295 2.773966 4.429614 6.791837 5.135088 4.357147 7.360990 5.472023 2.955759 3.056609 0.000000 5.752645 2.411701 2.443653 4.845386 3.302193 3.941851 2.131673 2.221192 3.385481 3.356550 1.100656 3.084553 4.562340 4.585678 2.146719 2.723484 7.043702 3.898694 3.811468 7.596603 4.781540 4.291436 2.400029 3.913123 3.835548 0.000000 3.899525 4.413673 6.232120 3.132697 4.600948 6.782269 4.523943 2.178057 2.890795 4.343080 3.566522 1.104425 5.444576 3.020178 4.044184 5.834237 4.810040 5.395946 7.688456 5.991496 5.045754 8.103348 2.474465 3.107477 4.782836 4.012844 0.000000 5.290746 3.060597 5.348291 4.388622 4.090396 6.495719 4.228626 2.192953 3.550195 4.645849 2.882279 1.104341 5.828738 4.251715 3.184699 5.356260 6.389606 4.108785 6.749189 7.435105 3.987203 7.183148 2.545944 3.783525 5.196745 2.950547 1.785439 0.000000 4.332402 3.095795 5.590109 4.281342 3.104375 6.391605 4.058326 2.200148 2.842922 4.129700 2.949008 1.105742 4.938460 3.678171 2.735449 5.340403 5.568712 3.825896 7.069018 6.738409 3.411638 7.789785 3.100878 2.558289 4.924485 3.578052 1.788323 1.787833 0.000000 4.471686 5.933778 4.233300 5.186536 4.213394 2.549051 2.845385 4.582078 3.543863 2.182396 4.162824 5.889919 1.102238 4.323596 4.595768 2.935272 5.611486 6.834328 5.032491 5.441574 7.520823 5.861507 4.983226 3.665295 2.487312 4.966879 6.406095 6.654080 5.903535 0.000000 2.897725 6.228935 5.450615 4.227749 4.364735 4.075881 3.474341 4.266608 2.823136 2.173749 4.438803 5.340461 1.105107 3.187267 4.844709 4.160038 3.997275 7.095231 6.505887 3.993072 7.427683 7.269497 4.741927 2.741397 2.537089 5.423031 5.605940 6.299755 5.281698 1.796243 0.000000 3.944569 4.869801 4.426581 5.030885 2.791333 3.654727 2.761092 3.889320 2.839322 2.178057 3.552615 4.867510 1.103841 3.918069 3.495123 3.408932 5.317654 5.560861 5.534851 5.624638 6.027241 6.586005 4.643596 2.450482 3.091318 4.562095 5.448982 5.693151 4.597640 1.798241 1.796730 0.000000 2.124142 8.093509 8.451876 2.449485 7.160028 7.650104 6.225473 4.947855 4.054984 4.993367 6.330931 5.176745 5.513022 2.586195 7.115657 7.374675 1.104155 9.112478 9.742412 2.190262 8.846540 10.014751 4.868308 4.339531 4.812337 7.066176 4.441700 6.109817 5.518410 6.355237 4.852740 6.040798 0.000000 2.056110 8.449795 8.910969 3.759916 7.078518 7.945231 6.623002 5.655017 4.433902 5.256179 6.856707 5.872463 5.271153 3.283110 7.348401 7.755998 1.101522 9.271306 10.198993 2.198016 8.926667 10.691999 5.881493 4.318544 5.287539 7.768293 5.299720 6.925566 5.890887 6.131102 4.391435 5.641371 1.810827 0.000000 8.481053 2.054363 5.118673 8.298313 3.772005 7.115363 5.538509 5.374687 6.340517 6.641052 4.430469 5.065190 7.180656 7.712301 3.279391 5.936568 9.902151 1.101481 6.020224 10.807561 2.197434 7.021696 6.089596 6.102772 7.531203 4.263599 6.095322 4.604323 4.669540 7.651513 8.044714 6.508143 10.000832 10.265055 0.000000 7.615268 2.121275 4.753075 7.877542 2.472791 6.336564 4.855633 5.066011 5.613669 5.774775 4.059170 4.987257 5.969952 7.065770 2.584021 5.280490 9.090522 1.104176 5.732708 9.935419 2.190038 6.988495 5.974722 5.166131 6.784196 4.301918 6.029214 4.921311 4.373192 6.426462 6.808373 5.137910 9.374285 9.359782 1.809809 0.000000 8.888515 4.822248 2.050599 8.334085 5.284844 3.758659 4.317968 6.087546 6.646812 5.704209 4.586108 7.091833 6.162326 7.945701 4.743264 3.281164 10.216337 5.569290 1.102228 10.365240 7.047777 2.197524 6.245268 6.997688 6.029019 4.118277 8.076486 6.948809 7.295107 5.818538 7.254431 6.082143 10.502236 10.926357 5.492487 5.343120 0.000000 8.230068 5.629627 2.118080 7.863593 5.392453 2.425864 3.887428 6.083800 6.246523 4.980725 4.716954 7.344841 5.190126 7.424197 5.092189 2.560271 9.477392 6.494316 1.104135 9.400578 7.864412 2.187579 6.209849 6.638137 5.147423 4.555193 8.232519 7.454278 7.561417 4.587743 6.227177 5.300931 9.888829 10.196103 6.683770 6.128841 1.809202 0.000000 3.445697 9.874053 9.450354 4.167810 8.587059 8.038100 7.293460 6.743489 5.544846 5.865843 7.855573 7.349476 5.954972 4.207294 8.706861 8.162402 2.169718 10.920216 10.536460 1.105803 10.831366 10.749492 6.612197 5.841408 5.410940 8.628817 6.790142 8.320085 7.654667 6.488041 5.042634 6.698836 2.555435 2.539213 11.845074 10.994169 11.434796 10.448039 0.000000 2.723013 8.890235 8.262779 4.037095 7.341724 6.708581 6.131807 6.024681 4.614186 4.644313 6.883670 6.827988 4.407750 3.623796 7.613558 6.917233 2.183829 9.875510 9.307717 1.103736 9.912760 9.687721 6.082283 4.795119 4.306773 7.753053 6.516201 7.854984 7.001921 4.877995 3.415273 5.151127 3.107357 2.551960 10.832267 9.803721 10.190409 9.104096 1.789627 0.000000 2.800908 8.597898 7.831728 2.899127 7.465608 6.429513 5.764446 5.413496 4.300891 4.410398 6.414954 6.271973 4.754537 3.050781 7.437467 6.556025 2.182453 9.767663 8.873957 1.102917 9.872500 9.005140 5.159320 4.853551 3.784319 7.105452 5.863048 7.179204 6.720049 5.222075 4.045929 5.637612 2.514343 3.111226 10.624924 9.860604 9.800744 8.828700 1.788048 1.796175 0.000000 7.471751 2.727681 6.462176 7.397380 3.998410 8.068370 5.972512 4.824592 5.759682 6.636316 4.641406 3.840257 7.265260 6.840788 3.613211 6.860537 8.745792 2.184261 7.696586 9.916209 1.103772 8.580084 5.618408 5.370517 7.543239 4.765171 4.604862 3.429143 3.212759 8.041180 7.858899 6.612590 8.703821 8.965281 2.556656 3.107257 7.446825 8.338945 10.849041 10.091108 9.888806 0.000000 6.568112 2.817235 6.209738 7.018126 2.863376 7.437355 5.409023 4.568547 5.040737 5.845506 4.357469 3.837641 6.138917 6.199299 3.057331 6.349245 7.910939 2.182939 7.495061 9.049335 1.102888 8.579973 5.579482 4.371486 6.874077 4.856710 4.619091 3.931222 2.878356 6.943719 6.661132 5.331423 8.074706 8.006991 3.111022 2.509672 7.346093 7.921702 10.005257 9.064909 9.153564 1.797582 0.000000 8.340575 3.449087 6.985157 8.643198 4.157415 8.560010 6.693894 6.022092 6.689602 7.369211 5.575384 5.257717 7.673059 7.898347 4.207182 7.429733 9.684148 2.167968 8.085188 10.817500 1.105845 9.189268 6.943840 6.099292 8.386027 5.810499 6.069817 5.042518 4.438446 8.366349 8.294770 6.824945 9.808219 9.785673 2.530739 2.557884 7.697254 8.587558 11.779802 10.831508 10.881749 1.789379 1.787742 0.000000 9.736401 6.830835 3.444713 8.793786 7.293419 4.144134 5.404745 7.182365 7.696118 6.577272 5.948789 8.386916 7.195379 8.693767 6.634997 4.189896 10.855017 7.833931 2.172496 10.716578 9.241958 1.106242 6.962462 8.326166 6.463988 5.354020 9.203420 8.242528 8.855904 6.664311 8.174868 7.477771 11.065079 11.720147 7.748215 7.742329 2.541326 2.550321 11.695694 10.607102 9.949350 9.482374 9.497733 9.998612 0.000000 8.800206 5.615712 2.729100 7.621187 6.449224 4.046276 4.525436 5.866598 6.646135 5.802906 4.731682 6.949416 6.734862 7.624202 5.563388 3.630755 9.924363 6.768909 2.185061 9.967006 8.080730 1.104044 5.560686 7.343498 5.734174 3.940940 7.741046 6.685542 7.517932 6.464938 7.704821 7.002874 9.998464 10.811452 6.665268 6.900950 2.551986 3.106294 10.948171 10.010717 9.194489 8.161317 8.382596 8.913095 1.790618 0.000000 8.178309 6.335821 2.795965 7.158786 6.550277 2.880642 4.152182 5.904885 6.286889 5.133224 4.891424 7.245404 5.886205 7.127226 5.881558 3.025726 9.209419 7.552478 2.179052 9.008542 8.811015 1.103020 5.571996 7.035284 4.847907 4.429472 7.946394 7.245805 7.807926 5.407426 6.777267 6.355991 9.403266 10.116870 7.676877 7.524178 3.108422 2.509868 9.963170 8.946622 8.203385 8.996653 8.903362 9.696435 1.789240 1.797089 0.000000 0.3177448 0.1872453 0.1357877 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= 260 260 260 260 260 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14415 LenP2D= 44358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.71D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 258 259 259 259 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1090.78969070830 -1090.69141404854 0.098276659755 -1091.14182590513 -0.450411856585 -1091.15116998537 -0.009344080238 -1091.28269469204 -0.131524706672 -1091.34726108890 -0.064566396861 -1091.34766464697 -0.000403558077 -1091.34814731455 -0.000482667572 -1091.34815990622 -0.000012591673 -1091.34827928718 -0.000119380958 -1091.34827933686 -0.000000049677 -1091.34827963135 -0.000000294494 -1091.34828149196 -0.000001860614 -1091.34828159346 -0.000000101494 -1091.34828159706 -0.000000003602 -1091.34828159727 -0.000000000212 -1091.34828159736 -0.000000000092 -1091.34828159740 -0.000000000038 -1091.34828160 18 1.087221308676e+03 -6.598148060225e+03 2.396749528933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. 2.23656292e-01 8.74975059e-01 -3.26792772e-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 44 45 46 47 8 8 8 8 8 8 7 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 0.003598113 0.003481482 0.020205789 0.003677578 -0.005014923 -0.019299157 0.005763971 0.015749175 -0.007361248 -0.007023671 -0.007381752 -0.069255508 -0.014911468 0.007703269 0.067704707 -0.020089865 -0.052226429 0.038416150 0.000954937 0.004398264 0.006444800 -0.000452017 -0.008756213 -0.006840827 0.007795882 0.008435295 -0.002438110 0.002097415 -0.013395066 -0.006537982 0.002555828 -0.013854417 -0.005529884 -0.000164776 0.009671059 -0.007891159 0.003073294 -0.002519936 0.015730592 0.010179221 0.011399996 0.053983798 0.011731161 -0.014904243 -0.060549477 -0.005109257 0.051418725 -0.037090325 -0.006726198 0.005609857 0.005848170 0.009362772 -0.000852306 -0.003303851 0.007504931 0.007203513 0.002403285 -0.000731630 -0.009648332 -0.005524042 -0.004594275 0.008466778 0.005368884 -0.004382590 -0.010047945 -0.003621951 0.001894215 0.002711836 0.010643365 0.000639821 -0.008958397 -0.005603245 0.003376538 0.007510640 0.003364014 -0.007443932 0.006543906 0.011815655 -0.004241027 0.000666084 -0.001585434 0.002268798 0.000543588 -0.002784254 0.000321954 0.000581845 0.005763961 -0.000165825 -0.002867612 -0.000730943 -0.006857382 0.000326359 -0.000741548 -0.000640761 0.001150577 -0.004117651 -0.002660852 -0.001204224 -0.000465202 -0.005174838 -0.002336417 -0.005087100 0.001940262 0.004391355 0.005898230 0.001391630 0.002298941 0.000828674 0.002554819 -0.007421080 0.002374683 0.002220849 -0.002209737 -0.000695160 -0.005982838 -0.000202557 -0.000473970 0.000457065 -0.000244183 0.005219413 0.000637520 0.001184951 -0.002209325 0.000333074 0.000415132 -0.005394489 -0.000496558 -0.001261337 0.002035408 0.004745184 0.003133317 0.001688469 0.005514128 -0.003261206 0.001024626 0.001927122 0.003618140 -0.003850958 -0.000668322 -0.000045770 0.002220126 0.069255508 0.014537739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1091.37194349120 -1091.37195137490 -0.000007883700 -1091.37195122820 0.000000146698 -1091.37195141574 -0.000000187535 -1091.37195142873 -0.000000012992 -1091.37195143085 -0.000000002125 -1091.37195143107 -0.000000000213 -1091.37195143111 -0.000000000043 -1091.37195143 8 1.086234157275e+03 -6.531835260372e+03 2.364208708587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -18.809885 -18.809262 -18.789722 -18.764729 -18.764543 -18.735061 -14.032118 -10.032382 -10.031844 -10.029922 -9.960665 -9.959409 -9.957501 -9.949966 -9.947647 -9.925310 -9.923700 -9.899167 -9.897004 -9.893382 -9.886305 -9.872829 -1.011126 -1.009713 -0.995139 -0.934157 -0.932934 -0.914249 -0.875110 -0.755412 -0.725794 -0.704866 -0.700291 -0.685833 -0.648616 -0.638152 -0.610380 -0.587950 -0.583844 -0.549456 -0.540052 -0.512094 -0.499653 -0.487110 -0.477258 -0.472984 -0.447358 -0.432134 -0.429578 -0.419120 -0.412856 -0.411115 -0.407303 -0.398696 -0.392507 -0.387162 -0.383091 -0.381659 -0.374101 -0.367215 -0.361545 -0.355309 -0.351667 -0.345692 -0.345233 -0.339247 -0.338024 -0.332374 -0.329845 -0.327112 -0.319523 -0.313411 -0.307979 -0.302653 -0.295684 -0.294515 -0.288055 -0.284910 -0.261101 -0.260430 -0.239233 -0.233735 -0.231923 -0.217917 -0.205967 -0.055323 -0.050995 -0.001503 0.045549 0.048538 0.057587 0.070810 0.080077 0.087602 0.094674 0.095603 0.101125 0.103118 0.110198 0.112086 0.114594 0.121462 0.130265 0.135834 0.140390 0.140923 0.142435 0.147791 0.150312 0.158330 0.161571 0.166308 0.167004 0.168433 0.173183 0.178320 0.181161 0.181834 0.183269 0.189435 0.192747 0.194801 0.198838 0.201666 0.204481 0.206013 0.210403 0.221574 0.230401 0.241123 0.241913 0.245607 0.250510 0.255111 0.258368 0.263280 0.267724 0.273763 0.275101 0.282541 0.285650 0.288650 0.290771 0.300083 0.302412 0.304369 0.314777 0.324599 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85923 0.95284 0.90237 0.98569 1.23833 1.18407 0.16730 0.46246 0.37913 1.13242 0.85924 0.95228 0.90212 1.10941 1.10865 1.19312 0.29641 0.31280 0.39541 1.13237 0.85933 0.94546 0.90577 0.98739 1.16281 1.27016 0.19189 0.38063 0.47644 1.13253 0.85915 0.97592 0.85240 1.29802 1.02328 1.05644 0.43507 0.36663 0.23722 1.13252 0.85914 0.97540 0.85400 1.15316 1.17437 1.05101 0.40672 0.40338 0.22662 1.13250 0.85920 0.96965 0.86244 1.25345 1.06034 1.07250 0.42863 0.27768 0.38233 1.15915 0.83107 0.81548 0.70799 0.95999 0.98517 1.14788 0.12099 0.11654 0.36047 1.17433 0.81400 0.72018 0.62441 0.81735 0.89735 0.89910 0.03123 0.07759 0.11067 1.17427 0.81392 0.72267 0.63708 0.85271 0.89035 0.90654 0.06512 0.10816 0.05934 1.17442 0.81403 0.73686 0.56506 0.74322 0.90641 0.91544 0.03175 0.08771 0.09209 1.17433 0.81396 0.73057 0.65548 0.93336 0.79445 0.87995 0.06315 0.04405 0.12496 1.17421 0.81430 0.72238 0.71656 0.93291 0.86177 0.92410 0.23056 0.14171 0.22047 1.17421 0.81428 0.72417 0.70722 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0.26649 0.51007 0.25444 0.50689 0.27390 0.50835 0.26313 0.50840 0.24197 0.50859 0.26514 0.50861 0.24488 0.50684 0.27320 0.50735 0.27895 0.50901 0.26928 0.50806 0.24115 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 O O O O O O N 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 -0.263843 -0.261852 -0.312241 -0.236662 -0.236330 -0.298721 -0.204734 -0.166223 -0.230175 -0.066994 -0.214265 -0.738960 -0.726403 0.185753 0.260493 0.288635 -0.261569 -0.264675 -0.248819 -0.665823 -0.665221 -0.665857 0.282404 0.288243 0.262211 0.297221 0.236011 0.230237 0.219528 0.258077 0.222985 0.246460 0.234537 0.224919 0.225731 0.237014 0.217108 0.235491 0.219210 0.228524 0.249633 0.226277 0.246511 0.219964 0.213699 0.221702 0.250790 0.00000 1.80951751e-01 1.15483441e+00 -3.45560927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4599 2.9353 -0.8783 3.0982 -102.6963 -126.8583 -140.5645 1.9247 -4.2765 1.4005 20.6767 -3.4853 -17.1915 1.9247 -4.2765 1.4005 -71.2535 14.2201 -14.8040 38.7703 -15.6037 19.7630 5.2901 -15.4552 -17.2163 13.2090 -5290.7256 -3513.2818 -938.2336 -25.2701 -111.2248 104.1293 123.9481 -190.3675 25.8813 -1403.2248 -1257.3494 -767.0090 26.2317 -21.3835 2.9647 0 -1091.3719514 7.955E-9 4.163E-6 15.3726519,-2.5912245,-12.7814274,1.4309864,-3.1794886,1.0412626 C01 [X(C15H25N1O6)] 0.1809518 1.1548344 -0.3455609 @ -0.000001812 0.000000264 0.000000538 0.000006644 0.000007143 -0.000006304 0.000002540 0.000001327 0.000001896 -0.000002272 -0.000005573 -0.000010632 0.000001413 0.000000601 -0.000000063 -0.000003120 0.000000320 0.000004021 0.000018289 0.000012277 -0.000002390 0.000000016 -0.000002791 -0.000006122 0.000003696 0.000005074 -0.000000347 -0.000016144 -0.000002036 0.000005853 -0.000001213 -0.000000287 0.000000607 0.000001391 -0.000003434 0.000001607 0.000002975 0.000004464 -0.000008897 0.000001148 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0.000000498 0.000003677 0.000000455 0.000000553 -0.000001318 -0.000001892 -0.000001926 0.000000785 -0.000001450 -0.000001240 0.000000194 -0.000000958 0.000000771 -0.000000792 0.000005662 -0.000000088 -0.000001225 0.000004484 0.000000115 -0.000001790 0.000004353 290.1635999999998 AuxInfo=1/0/N:20,21,22,12,13,17,18,19,8,10,9,11,14,15,16,7,4,5,6,1,2,3/CRV:13.3,14.3,15.3,17.1,18.1,19.1/rA:47OOOO1O1O1NCCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s7s8;s8;s10;s1s4s9;s2s5s11;s3s6s7;s1;s2;s3;s17;s18;s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000251342 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H25NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1635999999998 0 1 AuxInfo=1/0/N:20,21,22,12,13,17,18,19,8,10,9,11,14,15,16,7,4,5,6,1,2,3/CRV:13.3,14.3,15.3,17.1,18.1,19.1/rA:47OOOO1O1O1NCCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s7s8;s8;s10;s1s4s9;s2s5s11;s3s6s7;s1;s2;s3;s17;s18;s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21208.inp" -scrdir="/scratch/" chk=000251342-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 000251342 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000327 0.000049 0.077429 0.025233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1990.0204832616 270 628 270 85 85 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 47 47 47 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 0 290.1635999999998 AuxInfo=1/0/N:20,21,22,12,13,17,18,19,8,10,9,11,14,15,16,7,4,5,6,1,2,3/CRV:13.3,14.3,15.3,17.1,18.1,19.1/rA:47OOOO1O1O1NCCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s7s8;s8;s10;s1s4s9;s2s5s11;s3s6s7;s1;s2;s3;s17;s18;s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.575380 0.000000 6.865632 3.739139 0.000000 2.334038 6.294347 6.302949 0.000000 5.271071 2.334553 3.878664 5.761782 0.000000 6.046022 5.486176 2.362225 5.778350 4.685443 0.000000 4.576712 3.616348 2.289465 4.238777 2.929935 2.343679 0.000000 3.717245 3.356156 4.144848 2.944351 3.280161 4.627423 2.363123 0.000000 2.398962 4.341860 4.625891 2.472872 3.340891 4.369824 2.385293 1.552276 0.000000 3.254152 4.665125 3.709053 3.320370 3.462033 2.893882 1.495184 2.483011 1.569469 0.000000 4.831770 2.401953 2.709325 4.284430 2.490264 3.694519 1.471576 1.562861 2.433443 2.488668 0.000000 4.221685 3.317646 5.310644 3.594209 3.649417 6.093349 3.769899 1.537261 2.596665 3.879707 2.629442 0.000000 3.526451 5.384666 4.385770 4.417442 3.584696 3.153552 2.535380 3.784518 2.589852 1.538631 3.614448 4.980115 0.000000 1.395477 5.721097 5.896641 1.254327 4.811967 5.321599 3.661100 2.552751 1.519202 2.548500 3.788529 3.270575 3.419188 0.000000 5.426464 1.391149 3.245595 5.389793 1.252760 4.486700 2.490881 2.574821 3.186533 3.382755 1.538281 2.980697 4.001463 4.660864 0.000000 5.746565 4.257149 1.412976 5.352136 3.725913 1.260864 1.374344 3.656981 3.711375 2.501164 2.520081 5.045738 3.133545 4.875209 3.328668 0.000000 1.498618 7.992633 8.181490 2.774954 6.766738 7.190015 5.912382 4.973208 3.794878 4.549413 6.199041 5.368589 4.790269 2.464094 6.888094 7.014681 0.000000 7.522463 1.498481 4.857879 7.537634 2.778790 6.605068 4.880887 4.661329 5.467021 5.834185 3.803143 4.361270 6.285509 6.850094 2.459880 5.441177 8.957279 0.000000 8.176636 4.983025 1.490051 7.576517 5.179768 2.768693 3.650592 5.600709 6.028673 4.945891 4.193989 6.777334 5.444810 7.231360 4.643361 2.450454 9.442695 5.935278 0.000000 2.491107 8.830640 8.377729 3.358390 7.515952 7.003009 6.206264 5.747806 4.491472 4.767639 6.796931 6.446689 4.871387 3.229227 7.638366 7.090185 1.530906 9.884047 9.483964 0.000000 7.395856 2.498238 6.133894 7.578226 3.334466 7.669583 5.700117 4.924771 5.656094 6.371536 4.524079 4.185062 6.796174 6.869085 3.226447 6.511796 8.749833 1.530932 7.329825 9.859007 0.000000 8.693815 5.916456 2.490981 7.727148 6.368977 3.349797 4.360299 6.080523 6.621780 5.560748 4.877648 7.298602 6.289728 7.623237 5.657940 3.218333 9.826944 7.022597 1.531574 9.756664 8.372124 0.000000 4.008695 4.102287 4.314207 2.559025 4.296130 4.693386 2.716474 1.107288 2.160717 2.825597 2.157870 2.167604 4.310154 2.652606 3.476031 3.821525 5.049708 5.505533 5.663238 5.674511 5.838243 5.859719 0.000000 2.452967 4.247564 5.068996 3.294404 2.837065 4.895749 2.924705 2.198624 1.104162 2.180981 2.853006 2.760776 2.592821 2.150383 3.049366 4.224185 3.940419 5.120660 6.486080 4.806020 5.140705 7.275885 3.077970 0.000000 3.400119 5.526859 4.064467 3.038413 4.540571 2.850819 2.118381 3.019345 2.218515 1.108924 3.189149 4.480553 2.176574 2.609769 4.333295 2.773966 4.429615 6.791838 5.135088 4.357147 7.360990 5.472023 2.955760 3.056609 0.000000 5.752645 2.411701 2.443654 4.845386 3.302193 3.941851 2.131673 2.221192 3.385481 3.356550 1.100656 3.084552 4.562340 4.585679 2.146719 2.723484 7.043702 3.898694 3.811469 7.596603 4.781540 4.291437 2.400029 3.913123 3.835548 0.000000 3.899525 4.413673 6.232120 3.132697 4.600947 6.782269 4.523943 2.178058 2.890795 4.343081 3.566522 1.104425 5.444575 3.020178 4.044183 5.834237 4.810039 5.395946 7.688457 5.991496 5.045754 8.103349 2.474465 3.107477 4.782836 4.012843 0.000000 5.290747 3.060596 5.348291 4.388623 4.090395 6.495719 4.228626 2.192953 3.550195 4.645849 2.882279 1.104341 5.828737 4.251716 3.184698 5.356260 6.389606 4.108785 6.749189 7.435105 3.987202 7.183148 2.545944 3.783525 5.196745 2.950546 1.785440 0.000000 4.332402 3.095795 5.590109 4.281343 3.104375 6.391605 4.058327 2.200148 2.842922 4.129701 2.949009 1.105743 4.938460 3.678172 2.735448 5.340403 5.568712 3.825896 7.069019 6.738409 3.411638 7.789786 3.100879 2.558289 4.924485 3.578052 1.788323 1.787833 0.000000 4.471686 5.933778 4.233300 5.186536 4.213393 2.549051 2.845384 4.582077 3.543862 2.182395 4.162824 5.889918 1.102238 4.323595 4.595768 2.935272 5.611486 6.834327 5.032491 5.441574 7.520823 5.861507 4.983226 3.665294 2.487311 4.966879 6.406094 6.654079 5.903535 0.000000 2.897725 6.228935 5.450614 4.227749 4.364734 4.075881 3.474340 4.266608 2.823136 2.173748 4.438803 5.340460 1.105107 3.187266 4.844708 4.160037 3.997275 7.095230 6.505886 3.993073 7.427683 7.269497 4.741927 2.741396 2.537089 5.423031 5.605940 6.299755 5.281698 1.796242 0.000000 3.944569 4.869800 4.426581 5.030885 2.791332 3.654728 2.761092 3.889319 2.839321 2.178057 3.552615 4.867509 1.103841 3.918068 3.495123 3.408932 5.317654 5.560861 5.534852 5.624638 6.027241 6.586006 4.643596 2.450481 3.091319 4.562095 5.448982 5.693150 4.597639 1.798241 1.796730 0.000000 2.124142 8.093509 8.451876 2.449485 7.160027 7.650104 6.225472 4.947854 4.054985 4.993367 6.330932 5.176745 5.513022 2.586194 7.115657 7.374675 1.104154 9.112478 9.742412 2.190261 8.846540 10.014752 4.868308 4.339530 4.812337 7.066175 4.441700 6.109817 5.518410 6.355236 4.852740 6.040797 0.000000 2.056110 8.449795 8.910969 3.759916 7.078518 7.945232 6.623002 5.655017 4.433902 5.256179 6.856708 5.872463 5.271154 3.283110 7.348402 7.755998 1.101522 9.271306 10.198994 2.198016 8.926667 10.692000 5.881493 4.318544 5.287540 7.768293 5.299720 6.925567 5.890887 6.131102 4.391436 5.641372 1.810827 0.000000 8.481053 2.054363 5.118673 8.298313 3.772005 7.115362 5.538509 5.374687 6.340517 6.641052 4.430468 5.065189 7.180655 7.712300 3.279390 5.936567 9.902151 1.101481 6.020224 10.807560 2.197433 7.021696 6.089596 6.102772 7.531203 4.263599 6.095321 4.604322 4.669540 7.651512 8.044714 6.508142 10.000831 10.265055 0.000000 7.615268 2.121275 4.753075 7.877542 2.472792 6.336564 4.855633 5.066011 5.613669 5.774775 4.059170 4.987257 5.969952 7.065770 2.584021 5.280490 9.090522 1.104176 5.732709 9.935419 2.190038 6.988495 5.974723 5.166132 6.784197 4.301918 6.029214 4.921310 4.373192 6.426462 6.808373 5.137910 9.374286 9.359783 1.809808 0.000000 8.888516 4.822248 2.050599 8.334085 5.284844 3.758659 4.317969 6.087546 6.646811 5.704210 4.586107 7.091832 6.162327 7.945701 4.743265 3.281165 10.216337 5.569290 1.102229 10.365240 7.047777 2.197524 6.245268 6.997688 6.029019 4.118278 8.076486 6.948808 7.295107 5.818538 7.254431 6.082144 10.502236 10.926358 5.492486 5.343120 0.000000 8.230068 5.629626 2.118080 7.863593 5.392453 2.425863 3.887428 6.083800 6.246522 4.980724 4.716953 7.344840 5.190126 7.424197 5.092189 2.560271 9.477392 6.494315 1.104135 9.400577 7.864412 2.187579 6.209848 6.638137 5.147423 4.555193 8.232519 7.454277 7.561417 4.587743 6.227176 5.300931 9.888829 10.196103 6.683769 6.128841 1.809203 0.000000 3.445697 9.874053 9.450354 4.167810 8.587059 8.038100 7.293460 6.743489 5.544846 5.865844 7.855574 7.349476 5.954972 4.207294 8.706861 8.162402 2.169718 10.920216 10.536461 1.105803 10.831366 10.749493 6.612198 5.841407 5.410941 8.628817 6.790142 8.320086 7.654668 6.488041 5.042635 6.698837 2.555435 2.539213 11.845074 10.994170 11.434796 10.448038 0.000000 2.723014 8.890235 8.262779 4.037095 7.341724 6.708582 6.131807 6.024681 4.614187 4.644314 6.883671 6.827989 4.407750 3.623796 7.613558 6.917233 2.183830 9.875511 9.307718 1.103736 9.912761 9.687722 6.082283 4.795119 4.306773 7.753054 6.516202 7.854984 7.001921 4.877995 3.415273 5.151128 3.107357 2.551960 10.832267 9.803722 10.190410 9.104096 1.789627 0.000000 2.800909 8.597898 7.831729 2.899127 7.465607 6.429514 5.764446 5.413496 4.300891 4.410399 6.414954 6.271974 4.754537 3.050782 7.437467 6.556025 2.182453 9.767663 8.873957 1.102916 9.872500 9.005141 5.159321 4.853551 3.784319 7.105452 5.863048 7.179204 6.720049 5.222075 4.045929 5.637612 2.514343 3.111225 10.624924 9.860605 9.800745 8.828700 1.788048 1.796174 0.000000 7.471750 2.727681 6.462175 7.397380 3.998410 8.068369 5.972512 4.824591 5.759682 6.636316 4.641405 3.840256 7.265259 6.840788 3.613210 6.860536 8.745791 2.184261 7.696586 9.916208 1.103771 8.580083 5.618407 5.370517 7.543239 4.765171 4.604861 3.429142 3.212758 8.041179 7.858898 6.612589 8.703821 8.965281 2.556656 3.107257 7.446824 8.338945 10.849040 10.091108 9.888806 0.000000 6.568111 2.817235 6.209738 7.018126 2.863376 7.437354 5.409022 4.568547 5.040736 5.845505 4.357469 3.837641 6.138916 6.199298 3.057330 6.349245 7.910938 2.182939 7.495061 9.049334 1.102888 8.579973 5.579482 4.371486 6.874077 4.856709 4.619090 3.931221 2.878355 6.943718 6.661131 5.331422 8.074705 8.006991 3.111022 2.509672 7.346093 7.921702 10.005256 9.064909 9.153564 1.797582 0.000000 8.340574 3.449086 6.985157 8.643198 4.157415 8.560009 6.693893 6.022092 6.689602 7.369211 5.575383 5.257717 7.673058 7.898347 4.207182 7.429733 9.684147 2.167967 8.085188 10.817500 1.105845 9.189268 6.943840 6.099292 8.386027 5.810498 6.069817 5.042517 4.438446 8.366348 8.294769 6.824944 9.808218 9.785673 2.530739 2.557884 7.697253 8.587557 11.779802 10.831508 10.881749 1.789379 1.787742 0.000000 9.736402 6.830836 3.444713 8.793786 7.293420 4.144134 5.404746 7.182365 7.696118 6.577272 5.948788 8.386916 7.195378 8.693767 6.634998 4.189896 10.855017 7.833931 2.172495 10.716578 9.241958 1.106242 6.962462 8.326166 6.463988 5.354020 9.203420 8.242528 8.855904 6.664311 8.174867 7.477771 11.065079 11.720147 7.748215 7.742330 2.541327 2.550321 11.695695 10.607102 9.949350 9.482374 9.497733 9.998613 0.000000 8.800207 5.615711 2.729100 7.621187 6.449224 4.046275 4.525436 5.866598 6.646134 5.802906 4.731681 6.949415 6.734861 7.624202 5.563388 3.630755 9.924362 6.768909 2.185062 9.967006 8.080730 1.104045 5.560686 7.343498 5.734174 3.940940 7.741046 6.685541 7.517932 6.464938 7.704820 7.002874 9.998464 10.811452 6.665267 6.900949 2.551986 3.106295 10.948171 10.010717 9.194489 8.161316 8.382595 8.913094 1.790619 0.000000 8.178309 6.335820 2.795965 7.158786 6.550277 2.880642 4.152182 5.904885 6.286889 5.133224 4.891423 7.245403 5.886205 7.127226 5.881558 3.025727 9.209419 7.552478 2.179052 9.008542 8.811014 1.103020 5.571996 7.035283 4.847907 4.429472 7.946393 7.245805 7.807927 5.407426 6.777266 6.355991 9.403266 10.116870 7.676876 7.524178 3.108422 2.509868 9.963170 8.946623 8.203385 8.996653 8.903362 9.696435 1.789239 1.797089 0.000000 C15H25NO6 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 0 290.1635999999998 AuxInfo=1/0/N:20,21,22,12,13,17,18,19,8,10,9,11,14,15,16,7,4,5,6,1,2,3/CRV:13.3,14.3,15.3,17.1,18.1,19.1/rA:47OOOO1O1O1NCCCCCCC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s7s9;s7s8;s8;s10;s1s4s9;s2s5s11;s3s6s7;s1;s2;s3;s17;s18;s19;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3177448 0.1872453 0.1357877 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= 16653 NPrTT= 83973 LenC2= 14415 LenP2D= 44358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.71D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 257 259 259 259 259 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1090.80782881023 -1090.56414962431 0.243679185927 -1091.11428624584 -0.550136621530 -1091.19921107608 -0.084924830247 -1091.35426746687 -0.155056390787 -1091.36998905800 -0.015721591124 -1091.37151237130 -0.001523313309 -1091.37188895432 -0.000376583011 -1091.37191585349 -0.000026899175 -1091.37195126927 -0.000035415776 -1091.37194779417 0.000003475092 -1091.37195213908 -0.000004344910 -1091.37195211880 0.000000020280 -1091.37195217596 -0.000000057153 -1091.37195218228 -0.000000006321 -1091.37195218288 -0.000000000598 -1091.37195218295 -0.000000000072 -1091.37195218295 0.000000000003 -1091.37195218 18 1.086234097735e+03 -6.531835136049e+03 2.364208602869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441561. IVT= 241036 IEndB= 241036 NGot= 939524096 MDV= 270033656 LenX= 270033656 LenY= 269960315 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= 36585 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679214247. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.96D+02 5.74D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.12D+02 2.91D+00. 141 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.62D-01 3.08D-02. 141 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 9.83D-05 7.94D-04. 81 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 6.00D-09 8.65D-06. 3 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 4.47D-13 4.98D-08. 1 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.56D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 649 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.303 1.106 190.201 -7.540 -5.950 155.501 311.288 8.339 292.613 -23.983 -8.053 304.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5120S Fri Feb 9 13:49:54 2018 -18.80989 -18.80926 -18.78972 -18.76474 -18.76454 -18.73507 -14.03212 -10.03238 -10.03184 -10.02993 -9.96067 -9.95940 -9.95751 -9.94996 -9.94765 -9.92531 -9.92370 -9.89917 -9.89700 -9.89338 -9.88631 -9.87283 -1.01113 -1.00971 -0.99514 -0.93416 -0.93293 -0.91425 -0.87511 -0.75541 -0.72580 -0.70486 -0.70029 -0.68583 -0.64862 -0.63815 -0.61038 -0.58795 -0.58384 -0.54945 -0.54006 -0.51210 -0.49965 -0.48711 -0.47726 -0.47299 -0.44736 -0.43213 -0.42958 -0.41912 -0.41286 -0.41111 -0.40730 -0.39870 -0.39251 -0.38716 -0.38309 -0.38166 -0.37410 -0.36721 -0.36155 -0.35531 -0.35167 -0.34569 -0.34523 -0.33925 -0.33802 -0.33238 -0.32984 -0.32711 -0.31952 -0.31341 -0.30798 -0.30265 -0.29569 -0.29451 -0.28805 -0.28491 -0.26111 -0.26043 -0.23923 -0.23374 -0.23192 -0.21792 -0.20597 -0.05532 -0.05100 -0.00151 0.04555 0.04854 0.05759 0.07081 0.08008 0.08760 0.09468 0.09560 0.10113 0.10312 0.11020 0.11208 0.11460 0.12146 0.13026 0.13583 0.14038 0.14092 0.14243 0.14779 0.15031 0.15833 0.16157 0.16631 0.16701 0.16843 0.17318 0.17833 0.18116 0.18184 0.18327 0.18943 0.19275 0.19480 0.19884 0.20167 0.20448 0.20602 0.21040 0.22158 0.23040 0.24112 0.24191 0.24560 0.25051 0.25512 0.25837 0.26328 0.26772 0.27376 0.27510 0.28254 0.28565 0.28865 0.29077 0.30008 0.30242 0.30437 0.31476 0.32460 0.33650 0.34139 0.34965 0.35610 0.36751 0.37340 0.37656 0.38555 0.38823 0.39550 0.40533 0.40809 0.41769 0.42024 0.43138 0.45004 0.45751 0.46414 0.47734 0.48082 0.49390 0.50065 0.50742 0.51353 0.51709 0.52748 0.53660 0.55472 0.55839 0.57337 0.58969 0.61787 0.62876 0.68137 0.71345 0.72137 0.73126 0.74654 0.75660 0.77786 0.78491 0.79800 0.80837 0.81266 0.83193 0.83567 0.84205 0.85229 0.85814 0.87234 0.88332 0.88532 0.89494 0.91268 0.91951 0.92783 0.93339 0.94385 0.97415 0.99587 1.00329 1.01282 1.01925 1.03571 1.04469 1.05743 1.06454 1.07436 1.07459 1.08181 1.08430 1.08641 1.09685 1.10194 1.11058 1.11364 1.12289 1.14108 1.15317 1.16270 1.16773 1.19043 1.20268 1.20754 1.24620 1.25399 1.26115 1.28858 1.30440 1.37234 1.38929 1.44098 1.55678 1.58151 1.69227 1.70452 1.72722 1.76680 1.77563 1.78732 22.35841 22.41064 22.45710 22.48704 22.48889 22.50115 22.56363 22.60495 22.60733 22.60987 22.62105 22.63126 22.66407 22.67746 22.70283 31.53566 41.51117 41.51449 41.53520 41.55640 41.56383 41.58306 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 O O O O O O N 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 -0.263879 -0.261853 -0.312282 -0.236673 -0.236310 -0.298751 -0.204718 -0.166401 -0.230089 -0.066969 -0.214172 -0.738990 -0.726400 0.185791 0.260410 0.288751 -0.261509 -0.264633 -0.248883 -0.665836 -0.665299 -0.665854 0.282459 0.288263 0.262186 0.297174 0.236033 0.230242 0.219537 0.258062 0.222995 0.246450 0.234519 0.224909 0.225724 0.237008 0.217126 0.235499 0.219212 0.228523 0.249619 0.226297 0.246526 0.219979 0.213702 0.221709 0.250794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O N C C C C C C C C C C C C C C C -0.263879 -0.261853 -0.312282 -0.236673 -0.236310 -0.298751 -0.204718 0.116058 0.058174 0.195217 0.083003 -0.053179 0.001107 0.185791 0.260410 0.288751 0.197919 0.198099 0.203743 0.031519 0.027504 0.020351 0.00000 1.39162761e-01 1.16885134e+00 -3.16838731e-01 2.21303258e+02 1.10634589e+00 1.90201364e+02 -7.53984201e+00 -5.94997906e+00 1.55501351e+02 -9.2797 -5.3893 -0.0008 -0.0007 -0.0006 5.6432 16.5194 26.2923 31.6310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7236 26.2833 31.5413 45.4405 47.6820 53.5158 60.6724 73.1557 83.6130 90.9605 95.1319 111.5207 125.9037 145.2369 161.2510 184.4224 199.7443 217.8333 223.2449 224.6703 237.6640 239.1714 255.5758 262.2739 294.1883 312.0840 318.5719 326.7390 367.5128 377.0160 413.8164 436.2246 445.2062 464.2332 487.0889 503.3001 557.2027 649.2255 666.1611 692.5985 702.9190 707.1327 732.6910 775.1670 801.3839 803.8620 810.3474 813.9613 830.9688 841.9504 855.6046 883.3439 919.9721 950.4677 956.2032 979.4269 1012.7363 1015.6095 1030.7634 1054.4958 1064.4917 1085.1709 1094.5415 1095.5345 1096.4658 1110.2010 1116.2012 1134.1322 1138.4233 1154.9698 1156.8414 1157.3914 1174.1732 1189.3220 1226.0310 1255.5375 1277.3504 1278.7277 1279.1225 1282.8397 1305.0629 1311.6904 1332.2605 1338.5268 1349.9333 1351.6704 1363.9210 1368.4824 1378.3880 1383.9202 1389.2159 1389.7033 1394.0720 1399.0791 1456.6342 1457.0979 1457.5922 1463.2878 1463.3489 1463.7908 1465.3517 1476.7769 1481.3121 1485.2644 1485.4593 1486.1546 1487.7839 1630.0835 1634.8158 1643.3903 2981.4010 2982.8125 2989.8605 2991.4962 2992.5642 2993.5687 3008.2145 3027.8189 3030.4492 3030.5049 3042.8919 3077.0396 3082.1864 3084.3661 3085.7675 3087.6868 3088.6690 3089.7132 3091.2281 3092.9334 3093.4580 3108.9009 3115.6126 3119.7375 3119.8480 4.2098 3.8494 4.1654 3.9466 3.7389 2.7849 3.5394 3.5216 3.8485 4.8257 4.2416 5.0708 3.4253 3.8476 2.8631 3.0063 1.6849 1.5552 1.5251 1.5849 1.3774 1.1973 1.6875 2.6669 2.6599 2.7056 3.2044 4.6973 4.2238 3.7146 3.3669 3.7101 3.7379 3.0432 4.6823 3.9818 4.0409 4.8674 5.4964 4.9477 8.4755 5.0406 3.6872 2.7120 1.5576 1.8759 1.4428 1.6003 2.7718 3.2003 2.9078 2.4218 2.4832 2.8954 2.1414 1.9184 2.7694 2.9202 3.1053 2.1889 2.5974 2.1839 2.2014 2.1565 2.1340 2.0609 3.1294 2.5295 3.1719 1.6700 1.6884 1.6928 2.6892 2.7154 1.8536 1.3827 1.4560 1.1371 1.1856 1.1105 1.4973 1.4949 1.5262 1.4322 1.2680 1.2806 1.4667 1.5156 1.6709 1.4024 1.2326 1.2576 1.2321 1.2105 1.0936 1.0959 1.0977 1.0473 1.0511 1.0448 1.0435 1.0507 1.0476 1.0519 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