Gaussian 09 GINC-KIMIK2063 CBGUSER 000218779 EM64L-G09RevD.01 27-Nov-2017 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 376.32229999999976 0 1 AuxInfo=1/0/N:26,10,24,25,11,12,22,23,13,15,14,16,21,18,19,20,17,8,9,5,6,7,4,3,1,2/E:(21,22)/CRV:3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:50SSOOOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s10;s8s11;s3s12;s8;s1s15;s3s9;;s9s18;s4s18;s17s20;s18;s19;s22;s23s24;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27670.inp" -scrdir="/scratch/" chk=000218779.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 000218779 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 32 32 16 16 16 16 16 14 14 12 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 1 1 2 2 2 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 20 21 22 22 23 23 24 24 25 26 26 26 2 16 5 6 7 14 17 20 26 50 13 15 37 17 19 11 12 27 28 13 29 30 14 31 32 33 34 35 36 16 38 39 40 41 21 19 20 22 23 21 42 24 43 25 44 25 45 46 47 48 49 2.0573 1.8223 1.6746 1.4243 1.4235 1.4773 1.358 1.3654 1.4529 0.9721 1.4967 1.4971 1.027 1.3451 1.3916 1.5334 1.5325 1.1084 1.1081 1.5373 1.1097 1.107 1.5247 1.1093 1.1091 1.1117 1.1133 1.1028 1.1028 1.5274 1.1173 1.114 1.1139 1.1084 1.4305 1.4271 1.4439 1.4225 1.4306 1.378 1.0821 1.3752 1.092 1.3737 1.09 1.4236 1.0874 1.0908 1.0978 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 5 5 6 14 20 2 13 13 15 17 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 8 8 8 11 11 33 3 3 3 12 12 35 8 8 8 16 16 38 1 1 1 15 15 40 3 3 9 19 19 20 9 9 18 4 4 18 17 17 20 18 18 24 19 19 25 22 22 25 23 23 24 4 4 4 47 47 48 1 2 2 2 2 2 2 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 16 5 6 7 6 7 7 17 26 50 15 37 37 19 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 16 38 39 38 39 39 15 40 41 40 41 41 9 21 21 20 22 22 18 23 23 18 21 21 20 42 42 24 43 43 25 44 44 25 45 45 24 46 46 47 48 49 48 49 49 103.3935 97.84 109.5827 109.839 105.8697 106.6992 123.7347 117.3862 117.8619 117.2868 111.8055 109.6365 109.3095 117.2374 111.0427 109.8789 109.9957 109.8957 109.946 105.9569 110.9466 110.2196 110.0716 109.4417 110.3606 105.6693 110.7047 110.6977 110.7618 109.6915 109.672 105.17 109.0121 113.0729 107.7615 110.2477 109.8801 106.7919 102.2549 108.1065 108.1061 113.8743 113.8671 110.0551 106.8102 113.0658 109.1509 111.1149 110.2969 106.4161 110.4291 106.3599 110.7116 110.699 112.3971 105.989 120.005 114.3955 125.5995 117.3101 119.3847 123.3052 122.1034 118.65 119.2465 112.9476 125.7676 121.2848 116.4647 118.9253 124.6101 120.3394 118.2308 121.4298 119.773 118.1948 122.0322 120.2311 120.8483 118.9206 121.0254 120.3854 118.5893 101.6548 110.1376 110.1364 111.2486 111.2479 111.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 2 2 2 1 6 7 17 17 17 14 14 26 26 20 20 20 15 15 15 37 37 37 13 13 13 37 37 37 19 19 17 17 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 8 38 38 38 39 39 39 3 3 9 9 20 20 22 22 19 19 22 22 19 19 20 20 9 9 18 18 4 4 18 18 18 18 43 43 19 19 44 44 22 22 45 45 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 16 16 16 5 5 5 14 14 14 17 17 20 20 26 26 26 13 13 13 13 13 13 15 15 15 15 15 15 17 17 19 19 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 16 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 5 6 7 15 40 41 50 50 50 12 35 36 9 21 18 21 47 48 49 11 33 34 11 33 34 16 38 39 16 38 39 3 21 18 23 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 8 33 34 8 33 34 8 33 34 3 35 36 3 35 36 3 35 36 1 40 41 1 40 41 1 40 41 20 42 20 42 9 23 9 23 4 21 4 21 24 43 24 43 25 44 25 44 17 42 17 42 25 45 25 45 24 46 24 46 23 46 23 46 61.9128 171.9092 -49.0669 74.9478 -164.8907 -50.1884 129.5797 16.5704 -116.9064 179.9829 59.534 -59.5766 -0.0719 179.9376 179.9819 -0.019 -179.9957 61.9846 -61.9773 -175.8984 -52.8975 64.8893 -54.506 68.4949 -173.7183 -163.8919 73.5832 -44.6488 74.5269 -47.998 -166.23 -179.9872 0.0021 -0.0009 179.9972 -179.9446 58.6698 -57.4985 58.2637 -63.122 -179.2903 -58.01 -179.3956 64.436 -179.8968 -58.0347 58.2223 -58.1149 63.7473 -179.9957 58.1396 -179.9983 -63.7412 -175.9883 59.337 -58.1033 -54.1469 -178.8216 63.7381 61.7336 -62.9411 179.6186 -179.6566 -63.3019 63.9925 57.8926 174.2473 -58.4583 -57.1384 59.2164 -173.4893 174.3324 56.8127 -61.4946 -61.9294 -179.4491 62.2436 55.8346 -61.6851 -179.9925 179.991 -0.0234 0.0011 179.9867 -0.0032 179.9986 179.9997 0.0015 -179.9943 0.0066 0.0027 -179.9964 -0.0011 179.9986 -179.998 0.0017 -179.9991 0.0007 -0.0008 179.9989 179.9954 0.0108 -0.0056 -179.9903 0.0 179.9997 -179.9997 -0.0001 -0.0003 179.9995 179.9999 -0.0003 0.0007 -179.9991 -179.9989 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 14119 LenP2D= 42593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.87D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00213 0.00269 0.00281 0.00331 0.00363 0.00410 0.00438 0.00564 0.00671 0.00708 0.00991 0.01294 0.01653 0.01702 0.01774 0.01909 0.01935 0.01963 0.01991 0.02081 0.02090 0.02106 0.02141 0.02144 0.02167 0.02258 0.02443 0.03143 0.03503 0.03562 0.03694 0.04136 0.04590 0.04788 0.04811 0.04880 0.05010 0.05344 0.05354 0.05508 0.05580 0.05652 0.06168 0.08159 0.08269 0.08302 0.08712 0.09065 0.09981 0.10603 0.10956 0.11399 0.11772 0.12054 0.12176 0.12221 0.12604 0.12774 0.13056 0.13446 0.13543 0.14499 0.15897 0.15986 0.16000 0.16000 0.16003 0.16009 0.16014 0.16041 0.16163 0.16515 0.18667 0.20393 0.21335 0.21753 0.21896 0.21908 0.21979 0.22000 0.22406 0.22495 0.22584 0.23245 0.23723 0.24414 0.24537 0.24996 0.25001 0.25024 0.25571 0.25788 0.27352 0.28652 0.29085 0.29281 0.29749 0.30716 0.31038 0.31651 0.32065 0.32214 0.32265 0.32395 0.32517 0.32632 0.32683 0.32704 0.32798 0.32811 0.32921 0.32968 0.33156 0.33396 0.33680 0.33935 0.34341 0.34447 0.34569 0.34737 0.34812 0.34963 0.35108 0.35747 0.35964 0.37173 0.38030 0.38861 0.39330 0.40390 0.41415 0.43258 0.43752 0.45513 0.48226 0.49016 0.51818 0.51952 0.52953 0.53389 0.54678 0.59486 1.05964 RFO step: Lambda=-1.25296168D-08. 1 2 3 0.00340939 0.00000622 0.00000000 0.00000300 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 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 4.69235 3.53000 3.51552 3.05818 3.07165 2.80758 2.62962 2.62974 2.77433 1.89724 2.78505 2.77020 1.94214 2.52551 2.63401 2.91915 2.92186 2.09732 2.09710 2.91281 2.09202 2.09849 2.89075 2.09205 2.09233 2.11305 2.09415 2.09004 2.09092 2.91430 2.10727 2.09181 2.08866 2.09930 2.71191 2.73083 2.73718 2.69511 2.69976 2.63548 2.06156 2.64600 2.06716 2.64563 2.06802 2.69854 2.06979 2.07087 2.07732 2.09088 2.09094 1.65284 1.69891 2.03117 1.86260 1.86975 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0.00001 0.00001 -0.00007 -0.00010 0.00007 0.00005 -0.00010 -0.00007 -0.00005 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 4.69215 3.52998 3.51562 3.05817 3.07164 2.80758 2.62962 2.62974 2.77433 1.89724 2.78508 2.77023 1.94216 2.52551 2.63402 2.91915 2.92186 2.09732 2.09710 2.91281 2.09202 2.09849 2.89075 2.09205 2.09233 2.11306 2.09415 2.09002 2.09093 2.91425 2.10730 2.09182 2.08867 2.09930 2.71191 2.73082 2.73718 2.69511 2.69976 2.63548 2.06156 2.64599 2.06716 2.64563 2.06802 2.69854 2.06978 2.07087 2.07732 2.09087 2.09094 1.65280 1.69889 2.03104 1.86267 1.86979 1.89715 2.06555 2.03416 2.05408 1.86544 2.06372 1.98759 1.99007 2.04316 1.96347 1.90836 1.91093 1.90797 1.91342 1.85661 1.96293 1.92183 1.90565 1.89798 1.91074 1.86196 1.94723 1.91711 1.92099 1.90373 1.90658 1.86633 1.94483 1.95464 1.88217 1.90872 1.91260 1.85844 1.86059 1.90229 1.89906 1.96148 1.95848 1.88068 1.89728 1.99343 1.88672 1.90363 1.91697 1.86495 1.95594 1.87539 1.86348 1.94986 1.93000 1.88535 2.09362 1.99952 2.19005 2.04320 2.09342 2.14657 2.14273 2.06969 2.07077 2.01267 2.17604 2.09448 2.05276 2.07093 2.15949 2.09776 2.07184 2.11358 2.10420 2.05360 2.12539 2.09644 2.09594 2.09080 2.10377 2.09136 2.08805 1.83418 1.93657 1.93623 1.91976 1.91969 1.91608 2.04276 -2.26318 0.08626 1.78484 -2.34995 -0.33084 2.72924 0.62520 -1.62570 3.13608 1.01503 -1.03143 -0.01855 3.12168 3.13984 -0.00129 3.14062 1.06632 -1.06852 3.00785 -1.13098 0.90814 -0.86671 1.27764 -2.96643 -2.85743 1.29577 -0.77734 1.01813 -1.11186 3.09821 -3.14135 0.00176 -0.00272 3.13904 3.08854 0.96878 -1.07003 0.96517 -1.15458 3.08979 -1.06253 3.10090 1.06209 3.11929 -1.05064 0.99978 -1.04031 1.07294 3.12337 0.98858 3.10184 -1.13092 3.11389 0.94346 -1.08759 -1.03599 3.07676 1.04571 0.99217 -1.17826 3.07387 3.09080 -1.10938 1.01345 0.96977 3.05278 -1.10758 -1.06454 1.01847 3.14130 3.02212 0.91635 -1.18417 -1.07738 3.10004 0.99951 0.96107 -1.14469 3.03797 -3.13928 0.00002 0.00086 3.14016 0.00108 -3.14068 -3.14057 0.00086 -3.13951 0.00165 0.00214 -3.13989 -0.00082 3.14127 3.14071 -0.00038 3.14118 -0.00061 -0.00025 3.14114 3.13855 -0.00062 -0.00256 3.14145 0.00018 -3.14122 3.14126 -0.00013 -0.00039 3.14125 3.14140 -0.00014 0.00044 -3.14120 -3.14135 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.019814 0.003410 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.715524e-08 Optimization completed on the basis of negligible forces. -- 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 R49 R50 R51 1 1 2 2 2 3 3 4 4 5 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 18 18 18 19 20 21 22 22 23 23 24 24 25 26 26 26 2 16 5 6 7 14 17 20 26 50 13 15 37 17 19 11 12 27 28 13 29 30 14 31 32 33 34 35 36 16 38 39 40 41 21 19 20 22 23 21 42 24 43 25 44 25 45 46 47 48 49 2.4831 1.868 1.8603 1.6183 1.6254 1.4857 1.3915 1.3916 1.4681 1.004 1.4738 1.4659 1.0277 1.3364 1.3939 1.5447 1.5462 1.1099 1.1097 1.5414 1.1071 1.1105 1.5297 1.1071 1.1072 1.1182 1.1082 1.106 1.1065 1.5422 1.1151 1.1069 1.1053 1.1109 1.4351 1.4451 1.4485 1.4262 1.4287 1.3946 1.0909 1.4002 1.0939 1.4 1.0944 1.428 1.0953 1.0959 1.0993 1.1064 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 5 5 6 14 20 2 13 13 15 17 11 11 11 12 12 27 10 10 10 13 13 29 10 10 10 14 14 31 8 8 8 11 11 33 3 3 3 12 12 35 8 8 8 16 16 38 1 1 1 15 15 40 3 3 9 19 19 20 9 9 18 4 4 18 17 17 20 18 18 24 19 19 25 22 22 25 23 23 24 4 4 4 47 47 48 1 2 2 2 2 2 2 3 4 5 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 16 5 6 7 6 7 7 17 26 50 15 37 37 19 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 16 38 39 38 39 39 15 40 41 40 41 41 9 21 21 20 22 22 18 23 23 18 21 21 20 42 42 24 43 43 25 44 44 25 45 45 24 46 46 47 48 49 48 49 49 94.7005 97.3406 116.3775 106.7191 107.1287 108.6964 118.3475 116.548 117.6898 106.8839 118.2504 113.8873 114.0308 117.0645 112.4999 109.3384 109.4892 109.3198 109.6299 106.376 112.4653 110.1117 109.1877 108.7463 109.4784 106.6831 111.5674 109.8431 110.0647 109.0754 109.2392 106.933 111.4318 111.9947 107.839 109.36 109.5828 106.4806 106.6043 108.9908 108.8107 112.3833 112.2137 107.7551 108.7101 114.2173 108.0983 109.0698 109.8303 106.854 112.0654 107.4548 106.7666 111.7166 110.5845 108.0219 119.9553 114.5643 125.4803 117.0663 119.9442 122.9895 122.7694 118.5845 118.6462 115.3174 124.6779 120.0047 117.6145 118.6558 123.7296 120.193 118.7077 121.0993 120.5621 117.6622 121.7757 120.1172 120.0886 119.7942 120.5373 119.8261 119.6366 105.0906 110.9568 110.9381 109.9942 109.99 109.7834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 2 2 2 1 6 7 17 17 17 14 14 26 26 20 20 20 15 15 15 37 37 37 13 13 13 37 37 37 19 19 17 17 12 12 12 27 27 27 28 28 28 11 11 11 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 8 8 8 38 38 38 39 39 39 3 3 9 9 20 20 22 22 19 19 22 22 19 19 20 20 9 9 18 18 4 4 18 18 18 18 43 43 19 19 44 44 22 22 45 1 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 2 2 2 16 16 16 5 5 5 14 14 14 17 17 20 20 26 26 26 13 13 13 13 13 13 15 15 15 15 15 15 17 17 19 19 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 16 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 5 6 7 15 40 41 50 50 50 12 35 36 9 21 18 21 47 48 49 11 33 34 11 33 34 16 38 39 16 38 39 3 21 18 23 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 8 33 34 8 33 34 8 33 34 3 35 36 3 35 36 3 35 36 1 40 41 1 40 41 1 40 41 20 42 20 42 9 23 9 23 4 21 4 21 24 43 24 43 25 44 25 44 17 42 17 42 25 45 25 45 24 46 24 46 23 46 23 117.0448 -129.6675 4.9486 102.2928 -134.615 -18.9286 156.3252 35.7648 -93.199 179.7188 58.194 -59.0596 -1.0458 178.8679 179.908 -0.0687 179.9374 61.0887 -61.2288 172.3238 -64.813 52.0205 -49.6398 73.2234 -169.9431 -163.62 74.3362 -44.4442 58.401 -63.6428 177.5768 -179.9963 0.1001 -0.1508 179.8505 176.9751 55.5241 -61.2922 55.3151 -66.1359 177.0478 -60.8629 177.6861 60.8698 178.7629 -60.1567 57.3242 -59.5665 61.5139 178.9948 56.6806 177.761 -64.7581 178.4492 54.0898 -62.2794 -59.3242 176.3164 59.9472 56.8819 -67.4775 176.1534 177.1339 -63.5221 58.1068 55.6075 174.9515 -63.4196 -60.9496 58.3944 180.0233 173.1451 52.4924 -67.8595 -61.7335 177.6138 57.2619 55.0595 -65.5932 174.0549 -179.8617 0.0088 0.0465 179.917 0.0566 -179.9447 -179.9458 0.0529 -179.8825 0.0954 0.1199 -179.9022 -0.0483 179.9798 179.9492 -0.0227 179.9803 -0.0296 -0.0184 179.9717 179.8317 -0.0316 -0.144 179.9927 0.0086 -179.9788 179.9798 -0.0076 -0.0211 179.9824 179.9892 -0.0073 0.0265 -179.977 -179.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.32229999999976 AuxInfo=1/0/N:26,10,24,25,11,12,22,23,13,15,14,16,21,18,19,20,17,8,9,5,6,7,4,3,1,2/E:(21,22)/CRV:3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:50SSOOOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s2;s2;s2;;;;s10;s10;s8s11;s3s12;s8;s1s15;s3s9;;s9s18;s4s18;s17s20;s18;s19;s22;s23s24;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057347 0.000000 11.346524 11.994412 0.000000 16.098488 16.729870 4.782037 0.000000 2.824356 1.674629 12.147849 16.786174 0.000000 2.868023 1.424294 13.361954 18.109413 2.477387 0.000000 2.871766 1.423543 11.100644 15.809937 2.490155 2.511388 0.000000 4.072096 4.861301 7.330814 12.062075 5.066216 6.232550 4.355657 0.000000 12.858171 13.480920 2.340948 4.190651 13.846403 14.783031 12.494840 9.003265 0.000000 7.721698 8.387401 3.733956 8.511105 8.734846 9.719425 7.522634 3.836226 5.174969 0.000000 6.506766 7.200365 4.862596 9.607334 7.387871 8.575895 6.453885 2.470310 6.589064 1.533398 0.000000 9.013613 9.678103 2.337343 7.102730 9.855906 11.047099 8.830558 4.996635 4.189457 1.532480 2.527318 0.000000 5.203699 5.905880 6.208809 10.988595 6.332849 7.232852 5.158873 1.496664 7.685057 2.529847 1.537317 3.892038 0.000000 10.230731 10.876589 1.477283 6.093321 11.180033 12.208857 9.953688 6.310357 2.714095 2.515011 3.878130 1.524672 5.044853 0.000000 2.756229 3.547754 8.650493 13.417351 4.092319 4.857407 3.132172 1.497065 10.160949 5.007684 3.820382 6.316602 2.479069 7.522391 0.000000 1.822288 3.047993 9.731893 14.442911 3.233910 4.289111 3.256071 2.428332 11.390761 6.225609 4.886441 7.403827 3.767828 8.710757 1.527414 0.000000 12.595472 13.233042 1.357953 3.690737 13.442073 14.583569 12.298802 8.614814 1.345063 4.905714 6.147762 3.626300 7.425508 2.423209 9.891922 11.018760 0.000000 15.238981 15.859373 4.122391 2.342350 16.138882 17.182639 14.871325 11.314276 2.466634 7.529078 8.859486 6.360122 10.057796 5.015961 12.536525 13.714248 2.765717 0.000000 14.216348 14.829876 3.592386 3.646932 15.219313 16.118750 13.821482 10.387556 1.391636 6.555173 7.979645 5.574973 9.054451 4.105716 11.525999 12.769507 2.336504 1.427122 0.000000 14.931585 15.563306 3.590432 1.365430 15.698983 16.927016 14.625571 10.920265 2.831091 7.276306 8.452798 5.927607 9.782775 4.810622 12.236078 13.316440 2.387960 1.443896 2.452012 0.000000 13.661577 14.300643 2.344190 2.441892 14.387527 15.677692 13.395850 9.628403 2.468977 6.077646 7.169280 4.660943 8.547174 3.707293 10.976297 12.016503 1.430547 2.459713 2.815707 1.378002 0.000000 16.594421 17.206881 5.544256 2.758208 17.520769 18.515695 16.197196 12.699588 3.748967 8.894382 10.253316 7.766505 11.417396 6.390694 13.896034 15.095510 4.186942 1.422502 2.460162 2.522694 3.774562 0.000000 14.695988 15.289370 4.767985 4.807764 15.816045 16.520876 14.245366 11.029537 2.427426 7.216713 8.715078 6.471967 9.620469 4.949341 12.048053 13.362672 3.641751 2.465421 1.430610 3.766023 4.246316 2.824066 0.000000 16.969174 17.566989 6.323803 4.133074 18.000204 18.830760 16.524301 13.188776 4.209247 9.353490 10.793508 8.390209 11.832799 6.922861 14.293644 15.559807 4.989275 2.427126 2.817959 3.767941 4.886577 1.375198 2.435105 0.000000 16.057981 16.644380 5.990007 4.985000 17.181160 17.866386 15.587144 12.403222 3.681585 8.588935 10.083760 7.811096 10.993066 6.293817 13.416776 14.734427 4.762294 2.810501 2.426020 4.253079 5.071771 2.426768 1.373735 1.423600 0.000000 16.111498 16.745927 5.068187 1.452900 16.659466 18.150050 15.884454 12.059132 5.115312 8.749169 9.662189 7.254309 11.124383 6.508337 13.477001 14.390949 4.280114 3.692158 4.863829 2.414452 2.854725 4.209342 6.133740 5.584522 6.415443 0.000000 7.741286 8.599856 4.064483 8.736974 9.090720 9.874386 7.808356 4.116370 5.193889 1.108393 2.176163 2.175574 2.761232 2.747040 5.141423 6.357946 5.102513 7.589876 6.529131 7.466157 6.347438 8.910352 7.061395 9.271533 8.425420 9.075653 0.000000 7.877401 8.313284 4.061565 8.732339 8.757937 9.611980 7.302450 4.159264 5.192431 1.108128 2.177462 2.176020 2.760903 2.747913 5.142937 6.500226 5.099604 7.586853 6.527352 7.462131 6.343293 8.907369 7.060799 9.269452 8.424466 9.070398 1.769691 0.000000 6.587787 7.522212 4.980198 9.606908 7.595720 8.893543 6.959999 2.663683 6.852416 2.181525 1.109728 2.769165 2.174974 4.182766 4.094878 4.889915 6.291667 9.021496 8.232843 8.514069 7.201227 10.425403 9.050448 11.038359 10.403451 9.563004 2.539901 3.099739 0.000000 6.759170 7.206181 4.964514 9.588465 7.204498 8.615204 6.401719 2.738032 6.842807 2.177614 1.107038 2.756434 2.184749 4.174152 4.109060 5.083127 6.277410 9.008421 8.223135 8.497436 7.183419 10.412872 9.044324 11.028706 10.396849 9.541792 3.095201 2.546662 1.766531 0.000000 9.092611 9.938099 2.542667 7.075182 10.028880 11.314484 9.223783 5.111603 4.572736 2.186481 2.771072 1.109295 4.201214 2.166784 6.504855 7.424889 3.839152 6.561184 5.912259 5.988338 4.681401 7.970603 6.901671 8.684132 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AuxInfo=1/0/N:26,10,24,25,11,12,22,23,13,15,14,16,21,18,19,20,17,8,9,4,3,1;5,6,7,2/E:;(2,3)/CRV:3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1;2.1,3.1,4.3/rA:50S1S3OOOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s10;s8s11;s3s12;s8;s1s15;s3s9;;s9s18;s4s18;s17s20;s18;s19;s22;s23s24;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483083 0.000000 11.512772 12.604981 0.000000 16.315904 17.415836 4.844810 0.000000 3.287394 1.860334 13.926629 18.690769 0.000000 3.515008 1.618317 13.493391 18.318506 2.802349 0.000000 3.336167 1.625449 11.702035 16.445143 2.835764 2.785506 0.000000 4.130910 5.199897 7.478517 12.302630 6.535867 6.212998 4.595345 0.000000 12.991925 14.111896 2.362129 4.250224 15.571992 14.814179 13.310255 9.052545 0.000000 7.854384 8.969454 3.814165 8.643578 10.394156 9.777914 8.234653 3.868473 5.184880 0.000000 6.571932 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2.471599 1.428651 3.774755 4.233188 2.841933 0.000000 17.098831 18.231519 6.388212 4.220624 19.746957 18.824848 17.457266 13.239871 4.245306 9.377921 10.862797 8.473385 11.860498 6.972550 14.356878 15.630290 5.020465 2.450138 2.852007 3.795022 4.911814 1.400201 2.455774 0.000000 16.159646 17.287324 6.044729 5.070762 18.852985 17.800237 16.579402 12.391591 3.712677 8.576859 10.102382 7.862541 10.970780 6.333215 13.429443 14.764303 4.785296 2.833986 2.456641 4.281257 5.089455 2.450783 1.400009 1.428005 0.000000 16.308376 17.380746 5.093532 1.468115 18.551319 18.383372 16.351370 12.319138 5.152185 8.872875 9.873088 7.384690 11.317937 6.541055 13.710228 14.568812 4.304128 3.749923 4.915345 2.447577 2.871389 4.288693 6.189627 5.688677 6.506689 0.000000 7.854603 9.213464 4.112352 8.808003 10.628670 9.977530 8.657994 4.152795 5.190409 1.109853 2.180246 2.181266 2.772056 2.782144 5.182176 6.425024 5.138381 7.611465 6.513021 7.523627 6.398645 8.922817 7.016794 9.267163 8.400702 9.127620 0.000000 8.100163 9.000900 4.134185 8.851833 10.546884 9.659652 8.237722 4.168369 5.163338 1.109737 2.182111 2.185191 2.818199 2.763991 5.272805 6.586518 5.148659 7.612652 6.487355 7.552466 6.435714 8.919767 6.962874 9.241813 8.351690 9.193747 1.777018 0.000000 6.562560 7.845674 5.083476 9.803305 9.005857 8.935251 7.115224 2.728765 6.918841 2.188115 1.107051 2.788524 2.167547 4.222000 4.076838 4.854920 6.413858 9.152906 8.303548 8.693350 7.370248 10.554730 9.081044 11.143230 10.467809 9.746474 2.560082 3.101350 0.000000 6.820876 7.563664 5.133324 9.879461 8.887297 8.537710 6.575596 2.722517 6.909073 2.178753 1.110471 2.821050 2.179578 4.224502 4.150752 5.041932 6.447532 9.172961 8.292744 8.749265 7.438221 10.568619 9.037381 11.129239 10.426804 9.855395 3.094543 2.514831 1.778917 0.000000 9.116251 10.368721 2.608278 7.231212 11.571963 11.386497 9.553307 5.200831 4.631557 2.185941 2.820959 1.107063 4.235067 2.161605 6.544096 7.433809 3.936898 6.679447 5.981864 6.136847 4.813005 8.091610 6.947680 8.797013 8.288234 7.220295 2.526102 3.101312 2.585274 3.190422 0.000000 9.311068 10.160006 2.655703 7.298042 11.472144 11.094223 9.149533 5.193432 4.633289 2.188899 2.802144 1.107213 4.255579 2.163830 6.601270 7.551735 3.971838 6.707790 5.986797 6.190209 4.875204 8.116929 6.931421 8.804257 8.276595 7.307707 3.100913 2.555730 3.094051 2.598500 1.779190 0.000000 5.678144 6.536345 6.522617 11.330752 8.142765 7.147234 5.949072 2.157952 7.674020 2.765135 2.183791 4.230509 1.118179 5.199924 2.879673 4.319018 7.636501 10.140273 8.990694 10.052622 8.882983 11.443378 9.374147 11.716740 10.751118 11.575607 3.035413 2.556654 3.092306 2.563594 4.767164 4.475692 0.000000 5.302094 6.795048 6.524904 11.306611 8.193175 7.570835 6.466663 2.097797 7.754805 2.829638 2.179216 4.241779 1.108178 5.256212 2.718357 4.019278 7.661062 10.187267 9.076482 10.053261 8.867360 11.500284 9.505952 11.811443 10.881575 11.509915 2.581012 3.207860 2.497871 3.095144 4.402022 4.793492 1.783661 0.000000 10.642993 11.578373 2.121324 6.366379 13.079885 12.264226 10.728218 6.632320 2.648628 2.854619 4.278892 2.202680 5.320831 1.105999 7.830788 9.070756 2.712912 5.032822 3.964873 5.036187 4.058742 6.341526 4.624619 6.745708 6.000736 6.880715 3.206514 2.622376 4.811621 4.448391 3.101731 2.526004 5.178500 5.560848 0.000000 10.426939 11.719399 2.119368 6.352600 13.129883 12.480220 11.039303 6.599049 2.672646 2.809408 4.260249 2.200933 5.257043 1.106466 7.735637 8.933632 2.716481 5.037808 3.983744 5.028982 4.048499 6.347453 4.654436 6.760506 6.025841 6.858187 2.590786 3.105844 4.480649 4.799455 2.553465 3.103726 5.378298 5.171116 1.787139 0.000000 4.482748 5.115088 7.548366 12.323877 6.412370 6.200697 4.210597 1.027736 9.244114 4.143210 2.685793 5.162537 2.110681 6.546743 2.105287 2.690393 8.860830 11.576871 10.627520 11.189583 9.875188 12.963537 11.263401 13.456118 12.661200 12.266152 4.660224 4.375449 2.965754 2.481405 5.346142 5.073055 2.593419 2.986364 6.752360 6.929355 0.000000 3.030282 3.712442 9.259597 14.101818 5.367921 4.336275 3.511954 2.175667 10.555589 5.486554 4.385008 6.869686 2.979264 8.012219 1.115120 2.178426 10.450290 13.014702 11.882215 12.860596 11.636738 14.331757 12.255422 14.611271 13.626791 14.232491 5.641712 5.452188 4.829800 4.557814 7.171786 7.012524 2.910908 3.289169 8.069646 8.157488 2.559702 0.000000 2.979569 4.702010 8.848568 13.652958 6.040429 5.472623 4.786141 2.093427 10.140112 5.117182 4.080096 6.494497 2.670021 7.614141 1.106940 2.182167 10.027750 12.578246 11.460362 12.419323 11.203587 13.891909 11.848141 14.182209 13.215240 13.785879 4.975431 5.363114 4.229311 4.632968 6.586396 6.874753 3.072268 2.394452 7.869678 7.565499 2.987818 1.784539 0.000000 2.439185 4.083588 9.630355 14.338884 4.781525 5.459504 3.960525 2.666305 11.352571 6.255791 4.830899 7.281325 3.985007 8.666333 2.204847 1.105272 10.949573 13.663542 12.728942 13.242141 11.917272 15.048971 13.352597 15.545828 14.744204 14.207221 6.359256 6.741984 4.550754 5.058626 7.116681 7.435197 4.727564 4.089039 9.088856 8.796500 2.950939 3.112730 2.582322 0.000000 2.433264 2.827925 10.067984 14.830928 3.861462 4.238220 2.253323 2.774056 11.765881 6.601628 5.144590 7.674552 4.223563 9.064726 2.194793 1.110903 11.391231 14.113435 13.148496 13.715096 12.387685 15.500000 13.742224 15.972554 15.140030 14.715080 6.920458 6.842767 5.179735 5.058430 7.725844 7.630029 4.631823 4.677831 9.302627 9.347565 2.592726 2.506680 3.106154 1.793176 0.000000 13.725424 14.797563 2.555379 2.802221 16.002037 15.785534 13.801126 9.717269 3.414509 6.276985 7.263346 4.776235 8.707368 4.037451 11.104288 11.991288 2.179707 3.478049 3.892056 2.196541 1.090930 4.713103 5.320368 5.920718 6.170794 2.611934 6.583720 6.642631 7.171087 7.271322 4.644101 4.729479 8.978338 8.923840 4.501023 4.481872 9.685037 11.621237 11.191292 11.668237 12.152630 0.000000 17.560234 18.686829 6.224259 2.471680 20.091451 19.434903 17.803654 13.587948 4.661020 9.753025 11.116871 8.576936 12.313244 7.216186 14.829584 15.971378 4.862260 2.174714 3.469290 2.752180 4.137085 1.093892 3.935734 2.177026 3.450931 3.860929 9.768506 9.779640 11.250274 11.282005 8.727931 8.765458 12.312558 12.346708 7.185262 7.185057 13.707276 15.187141 14.739200 15.777975 16.246722 4.900660 0.000000 14.085282 15.203035 4.873384 5.829168 16.798301 15.671564 14.552942 10.397280 2.616039 6.671798 8.214939 6.202255 8.950970 4.707481 11.366704 12.744775 3.945678 3.452607 2.165717 4.631879 4.839664 3.936066 1.094350 3.459302 2.184312 7.077678 6.446113 6.366661 8.672238 8.602682 6.753477 6.718742 8.673871 8.841189 4.270039 4.311147 10.715410 11.523313 11.134729 12.785669 13.144576 5.892116 5.029754 0.000000 18.163270 19.297732 7.470496 4.877675 20.824379 19.868072 18.530293 14.322111 5.340334 10.463521 11.953261 9.568667 12.935398 8.067139 15.425737 16.709810 6.095562 3.444518 3.947224 4.688975 5.895880 2.167471 3.442580 1.095283 2.189332 6.322338 10.336546 10.311096 12.234974 12.219890 9.884789 9.892399 12.774912 12.872281 7.825826 7.839877 14.543417 15.667464 15.236798 16.629339 17.057827 6.864076 2.514352 4.361552 0.000000 16.581880 17.703349 6.950647 6.140942 19.312152 18.130620 17.053334 12.918277 4.590100 9.175530 10.716616 8.603383 11.471461 7.079770 13.878867 15.261809 5.754383 3.929809 3.448632 5.377089 6.156849 3.438552 2.164963 2.188097 1.095857 7.586384 8.939685 8.875358 11.136961 11.077096 9.079351 9.056510 11.181775 11.339165 6.674151 6.704093 13.228753 14.020121 13.621881 15.291618 15.665719 7.242974 4.352853 2.521415 2.514135 0.000000 17.378609 18.447914 6.191618 2.050385 19.597956 19.463169 17.403370 13.399664 6.132218 9.971777 10.961228 8.481277 12.411838 7.634730 14.795173 15.634063 5.365044 4.449443 5.742318 3.320415 3.941058 4.683899 6.921041 6.060569 7.052983 1.099270 10.219597 10.288786 10.816590 10.929926 8.299337 8.388053 12.673365 12.601543 7.953881 7.930645 13.334389 15.323845 14.872761 15.254866 15.770685 3.705986 4.016994 7.875511 6.531210 8.098503 0.000000 15.935753 16.873943 4.856307 2.131091 18.042108 17.879621 15.773535 11.904923 5.194970 8.557400 9.483562 7.046091 10.958064 6.314133 13.324674 14.156670 4.233228 4.115578 5.132874 2.767229 2.857089 4.803025 6.453626 6.175512 6.887432 1.106444 8.941148 8.832485 9.402071 9.349746 6.952625 6.812155 11.187637 11.252022 6.584911 6.801813 11.768334 13.811506 13.484666 13.829378 14.226200 2.400595 4.480854 7.272251 6.865079 7.970078 1.806756 0.000000 15.782125 16.964530 4.856852 2.130886 18.074043 18.019144 15.984252 11.879622 5.193958 8.533169 9.469757 7.042379 10.917236 6.306231 13.259059 14.062384 4.233802 4.114989 5.131924 2.767945 2.859650 4.802135 6.452535 6.174440 6.886344 1.106479 8.724479 8.977361 9.233451 9.521479 6.724727 7.050842 11.269961 11.050499 6.814201 6.547424 11.868075 13.852248 13.295836 13.633484 14.252144 2.405184 4.480190 7.271149 6.864001 7.968994 1.806738 1.810318 0.000000 4.173546 2.356630 14.713289 19.477915 1.003974 2.795143 3.256281 7.344703 16.333565 11.173427 9.777303 12.316660 8.695242 13.667932 6.304465 5.169308 16.021558 18.716984 17.700516 18.357230 17.036397 20.087349 18.197082 20.492055 19.582435 19.345355 11.441075 11.261207 9.861700 9.629417 12.410267 12.220313 8.843448 9.019737 13.803139 13.933477 7.168414 6.050093 6.874327 5.742806 4.685685 16.796758 20.861054 17.517137 21.565765 20.024063 20.391809 18.806762 18.898602 0.000000 0.5459245 0.0263692 0.0256344 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= 276 276 277 277 279 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 13851 LenP2D= 41692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.09D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 272 276 277 278 278 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1941.27002790833 -1940.97654665236 0.293481255971 -1941.73523345306 -0.758686800697 -1942.00920663914 -0.273973186078 -1942.01571042976 -0.006503790624 -1942.04697486723 -0.031264437474 -1942.05010833658 -0.003133469350 -1942.05039602696 -0.000287690380 -1942.05045887316 -0.000062846191 -1942.05046398438 -0.000005111226 -1942.05040332534 0.000060659037 -1942.05040509087 -0.000001765524 -1942.05040384413 0.000001246737 -1942.05040648744 -0.000002643308 -1942.05040653782 -0.000000050381 -1942.05040653857 -0.000000000749 -1942.05040653863 -0.000000000062 -1942.05040653864 -0.000000000013 -1942.05040653868 -0.000000000039 -1942.05040654 19 1.936877827660e+03 -9.313476063791e+03 3.061593223497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. -7.39371404e-01 -1.58997107e+00 -5.92294888e-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 48 49 50 16 16 8 8 8 8 8 7 7 6 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 0.002255854 0.034402854 -0.086103236 -0.016979395 -0.071703868 -0.091244230 0.008308429 -0.006750778 -0.002414681 -0.010163064 -0.004500828 -0.001087106 -0.012521705 -0.063791161 -0.010275952 0.195613257 0.090484352 0.035304126 -0.157354390 0.025141474 0.143787419 0.002062578 0.018048384 0.005481965 0.004138883 -0.004083016 -0.001412320 0.000099046 -0.002916835 -0.000033143 0.002378814 0.006109063 -0.002198418 0.001355840 0.003746642 0.000889388 0.003585391 -0.008568907 -0.010653614 -0.000996681 -0.012184950 -0.003737788 -0.012114199 -0.003402868 0.000402979 -0.017585399 -0.013542510 -0.002739448 -0.016146773 0.010863922 0.003932201 0.000512294 0.001443219 0.000408777 0.009874105 0.003410519 0.000746226 -0.008598681 0.012076690 0.004036932 0.005937202 0.003752523 0.000932944 -0.000456953 -0.019382503 -0.005976579 0.017209191 -0.007170329 -0.002806008 -0.004434437 0.014412821 0.004606689 -0.017044198 0.008876949 0.003356367 -0.013037870 0.002174344 0.001143787 0.000470339 -0.000032280 -0.001192340 0.000114670 -0.000405301 0.001266028 0.000967415 0.002418232 0.000826185 0.000255225 -0.000495779 0.003029177 -0.000561081 0.003166958 0.000339137 -0.000604809 0.002652517 0.001735649 0.000194936 -0.000145332 0.003439821 0.000083488 -0.003312115 0.001412360 0.002267030 0.003152526 0.000542616 0.002324295 0.002939312 0.001204986 -0.000713399 -0.004979936 0.001441958 -0.000055333 -0.000390624 -0.004279016 -0.000323962 -0.006082521 -0.001205760 0.002254901 0.003621333 0.005323234 0.002055593 0.003591984 0.001596618 0.001659930 -0.005463642 -0.001727951 -0.001224438 -0.000537848 -0.000123711 0.002673306 0.001038862 0.000226903 -0.005396496 0.000571971 0.000365274 -0.000042313 0.003668674 0.001132890 0.001921626 -0.007670907 -0.002429333 0.004518712 -0.006233516 0.002861765 0.004200116 -0.003438889 -0.006162578 0.017063106 -0.004578884 0.006028810 0.195613257 0.028918882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1942.16446409690 -1942.16453759909 -0.000073502187 -1942.16445399399 0.000083605092 -1942.16452894834 -0.000074954350 -1942.16451264458 0.000016303768 -1942.16454395108 -0.000031306507 -1942.16468217509 -0.000138224012 -1942.16468372112 -0.000001546024 -1942.16466224596 0.000021475162 -1942.16468297680 -0.000020730842 -1942.16468422408 -0.000001247281 -1942.16468433405 -0.000000109973 -1942.16468433846 -0.000000004411 -1942.16468433859 -0.000000000129 -1942.16468433873 -0.000000000135 -1942.16468433879 -0.000000000059 -1942.16468433876 0.000000000027 -1942.16468434 17 1.934530340247e+03 -9.138575888500e+03 2.976128879798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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AuxInfo=1/0/N:26,10,24,25,11,12,22,23,13,15,14,16,21,18,19,20,17,8,9,4,3,1;5,6,7,2/E:;(2,3)/CRV:3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1;2.1,3.1,4.3/rA:50S1S3OOOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s10;s8s11;s3s12;s8;s1s15;s3s9;;s9s18;s4s18;s17s20;s18;s19;s22;s23s24;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000218779 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C17H24N2O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.32229999999976 0 1 AuxInfo=1/0/N:26,10,24,25,11,12,22,23,13,15,14,16,21,18,19,20,17,8,9,4,3,1;5,6,7,2/E:;(2,3)/CRV:3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1;2.1,3.1,4.3/rA:50S1S3OOOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s10;s8s11;s3s12;s8;s1s15;s3s9;;s9s18;s4s18;s17s20;s18;s19;s22;s23s24;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31823.inp" -scrdir="/scratch/" chk=000218779-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 000218779 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 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0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000051 0.098078 0.024273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.282876e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.7520020076 324 744 324 106 106 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 50 50 50 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 0 376.32229999999976 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6.459829 10.147042 5.060544 12.665070 13.827338 2.784215 0.000000 14.339133 15.464553 3.618274 3.711029 16.944601 16.128026 14.671181 10.427460 1.393860 6.559235 8.024941 5.621759 9.075167 4.122112 11.586932 12.824608 2.328962 1.445091 0.000000 15.138846 16.246742 3.651365 1.391598 17.574879 17.099275 15.318172 11.125697 2.861035 7.388239 8.635208 6.065814 9.941862 4.867800 12.434833 13.482965 2.420720 1.448455 2.468029 0.000000 13.862084 14.957466 2.378271 2.467797 16.248866 15.858511 14.012309 9.838801 2.464132 6.185476 7.350313 4.786814 8.710036 3.737989 11.177824 12.176908 1.435084 2.462396 2.804537 1.394639 0.000000 16.750006 17.879298 5.599515 2.820763 19.325114 18.577100 17.036532 12.807199 3.778109 8.946639 10.361735 7.864861 11.491334 6.437301 14.008320 15.199853 4.208804 1.426191 2.485921 2.526185 3.784128 0.000000 14.783187 15.908541 4.788713 4.871156 17.463073 16.449159 15.196548 10.994332 2.426813 7.177011 8.703153 6.487502 9.577645 4.958253 12.044555 13.371331 3.631516 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4.727563 4.089038 9.088855 8.796499 2.950939 3.112729 2.582321 0.000000 2.433264 2.827925 10.067984 14.830928 3.861462 4.238220 2.253323 2.774056 11.765881 6.601629 5.144590 7.674552 4.223563 9.064726 2.194792 1.110904 11.391231 14.113435 13.148495 13.715096 12.387685 15.500000 13.742224 15.972554 15.140030 14.715079 6.920458 6.842766 5.179735 5.058430 7.725843 7.630029 4.631822 4.677830 9.302627 9.347564 2.592726 2.506680 3.106154 1.793176 0.000000 13.725424 14.797563 2.555379 2.802220 16.002037 15.785534 13.801126 9.717269 3.414509 6.276985 7.263346 4.776235 8.707367 4.037451 11.104288 11.991288 2.179707 3.478048 3.892056 2.196541 1.090930 4.713102 5.320367 5.920718 6.170794 2.611934 6.583719 6.642631 7.171087 7.271322 4.644101 4.729478 8.978338 8.923840 4.501023 4.481873 9.685037 11.621237 11.191292 11.668237 12.152630 0.000000 17.560233 18.686828 6.224258 2.471680 20.091450 19.434903 17.803654 13.587947 4.661020 9.753024 11.116871 8.576936 12.313244 7.216186 14.829584 15.971377 4.862260 2.174714 3.469290 2.752179 4.137084 1.093892 3.935733 2.177026 3.450932 3.860928 9.768505 9.779640 11.250273 11.282004 8.727931 8.765457 12.312558 12.346708 7.185262 7.185057 13.707276 15.187141 14.739200 15.777974 16.246721 4.900659 0.000000 14.085281 15.203035 4.873384 5.829168 16.798300 15.671563 14.552942 10.397280 2.616039 6.671798 8.214939 6.202255 8.950969 4.707481 11.366704 12.744775 3.945677 3.452607 2.165718 4.631880 4.839664 3.936066 1.094351 3.459302 2.184313 7.077678 6.446113 6.366662 8.672237 8.602682 6.753477 6.718742 8.673871 8.841189 4.270039 4.311147 10.715409 11.523313 11.134729 12.785669 13.144576 5.892116 5.029755 0.000000 18.163270 19.297733 7.470496 4.877676 20.824379 19.868072 18.530294 14.322111 5.340334 10.463522 11.953261 9.568667 12.935398 8.067139 15.425738 16.709811 6.095563 3.444519 3.947225 4.688975 5.895880 2.167471 3.442580 1.095284 2.189332 6.322338 10.336546 10.311097 12.234974 12.219890 9.884790 9.892399 12.774913 12.872282 7.825827 7.839878 14.543418 15.667464 15.236798 16.629340 17.057827 6.864077 2.514353 4.361553 0.000000 16.581880 17.703350 6.950647 6.140942 19.312152 18.130620 17.053335 12.918278 4.590100 9.175530 10.716617 8.603383 11.471461 7.079771 13.878868 15.261810 5.754383 3.929809 3.448632 5.377089 6.156850 3.438552 2.164963 2.188097 1.095857 7.586384 8.939686 8.875359 11.136961 11.077096 9.079352 9.056510 11.181776 11.339166 6.674152 6.704094 13.228754 14.020122 13.621881 15.291618 15.665720 7.242974 4.352853 2.521416 2.514135 0.000000 17.378608 18.447914 6.191617 2.050384 19.597955 19.463169 17.403370 13.399663 6.132217 9.971777 10.961228 8.481277 12.411837 7.634730 14.795172 15.634063 5.365044 4.449443 5.742318 3.320415 3.941057 4.683898 6.921040 6.060569 7.052983 1.099270 10.219597 10.288785 10.816589 10.929926 8.299337 8.388052 12.673365 12.601542 7.953881 7.930645 13.334388 15.323845 14.872761 15.254866 15.770685 3.705986 4.016993 7.875511 6.531210 8.098503 0.000000 15.935754 16.873943 4.856307 2.131090 18.042108 17.879621 15.773535 11.904924 5.194971 8.557400 9.483562 7.046091 10.958064 6.314132 13.324675 14.156670 4.233229 4.115578 5.132874 2.767229 2.857089 4.803024 6.453626 6.175511 6.887432 1.106443 8.941148 8.832485 9.402072 9.349746 6.952625 6.812155 11.187637 11.252022 6.584912 6.801813 11.768334 13.811506 13.484666 13.829379 14.226200 2.400595 4.480853 7.272251 6.865079 7.970078 1.806755 0.000000 15.782125 16.964530 4.856852 2.130885 18.074043 18.019143 15.984251 11.879622 5.193957 8.533168 9.469756 7.042379 10.917235 6.306230 13.259059 14.062384 4.233802 4.114989 5.131923 2.767944 2.859649 4.802134 6.452534 6.174440 6.886344 1.106479 8.724478 8.977360 9.233451 9.521478 6.724727 7.050842 11.269961 11.050498 6.814201 6.547423 11.868075 13.852248 13.295836 13.633484 14.252144 2.405184 4.480189 7.271148 6.864001 7.968994 1.806738 1.810318 0.000000 4.173546 2.356631 14.713289 19.477915 1.003974 2.795144 3.256281 7.344704 16.333565 11.173428 9.777303 12.316659 8.695242 13.667932 6.304465 5.169308 16.021558 18.716984 17.700516 18.357231 17.036397 20.087349 18.197082 20.492055 19.582436 19.345355 11.441076 11.261207 9.861700 9.629418 12.410266 12.220314 8.843448 9.019737 13.803138 13.933477 7.168415 6.050093 6.874327 5.742806 4.685685 16.796758 20.861053 17.517136 21.565766 20.024064 20.391809 18.806762 18.898602 0.000000 C17H24N2O5S2 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 0 376.32229999999976 AuxInfo=1/0/N:26,10,24,25,11,12,22,23,13,15,14,16,21,18,19,20,17,8,9,4,3,1;5,6,7,2/E:;(2,3)/CRV:3.3,4.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,19.2,22.1;2.1,3.1,4.3/rA:50S1S3OOOO1O1NN2CCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;;;;s10;s10;s8s11;s3s12;s8;s1s15;s3s9;;s9s18;s4s18;s17s20;s18;s19;s22;s23s24;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s8;s15;s15;s16;s16;s21;s22;s23;s24;s25;s26;s26;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5459245 0.0263692 0.0256344 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= 22578 NPrTT= 112244 LenC2= 13851 LenP2D= 41692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.09D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 270 270 270 270 273 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1941.33130305212 -1941.60594581470 -0.274642762574 -1941.12345341813 0.482492396565 -1940.75835472418 0.365098693949 -1940.75822430912 0.000130415065 -1941.00361147899 -0.245387169874 -1918.57945668724 22.424154791749 -1940.55128225253 -21.971825565290 -1941.63672336413 -1.085441111594 -1941.57305174563 0.063671618495 -1941.05645760395 0.516594141677 -1941.86465909274 -0.808201488788 -1942.11157951469 -0.246920421952 -1942.14882733944 -0.037247824750 -1942.16286673673 -0.014039397286 -1942.16175625660 0.001110480130 -1942.16429246039 -0.002536203792 -1942.16442049727 -0.000128036877 -1942.16456053310 -0.000140035833 -1942.16461832912 -0.000057796016 -1942.16464141555 -0.000023086430 -1942.16464724892 -0.000005833367 -1942.16464782644 -0.000000577525 -1942.16464798226 -0.000000155814 -1942.16464799417 -0.000000011916 -1942.16464800873 -0.000000014554 -1942.16464801191 -0.000000003181 -1942.16464801208 -0.000000000169 -1942.16464801207 0.000000000009 -1942.16464801 29 1.934530423086e+03 -9.138576002260e+03 2.976128929154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 510000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 2.47D+04 1.54D+02. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.02D+04 1.64D+01. 150 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 4.80D+01 1.26D+00. 150 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 3.95D-02 2.71D-02. 102 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 7.00D-06 3.03D-04. 17 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.82D-10 3.29D-06. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 5.51D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 722 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 567.517 14.581 269.174 -21.320 0.433 179.954 2006.296 -55.624 588.904 -105.737 1.357 475.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5700.300S 2017-11-28T19:20:50.000+01:00 -88.31199 -88.12232 -18.81169 -18.81155 -18.80231 -18.80045 -18.79300 -14.01458 -13.98960 -9.99357 -9.98509 -9.96364 -9.94707 -9.94696 -9.94662 -9.94459 -9.94027 -9.92104 -9.91477 -9.90962 -9.90816 -9.90795 -9.90759 -9.90671 -9.90312 -9.90147 -7.90261 -7.72095 -5.92269 -5.92178 -5.91864 -5.74567 -5.74033 -5.72905 -1.00691 -0.98912 -0.97622 -0.92581 -0.90993 -0.85993 -0.85101 -0.77076 -0.74938 -0.73932 -0.73302 -0.69941 -0.67906 -0.67190 -0.65812 -0.65360 -0.62816 -0.60197 -0.57547 -0.56875 -0.55863 -0.54701 -0.53553 -0.53002 -0.48899 -0.48631 -0.48008 -0.47178 -0.46553 -0.45326 -0.44286 -0.44094 -0.42890 -0.42818 -0.42516 -0.41795 -0.41508 -0.41387 -0.41006 -0.39352 -0.38715 -0.38644 -0.37718 -0.37198 -0.36989 -0.36856 -0.35732 -0.34927 -0.34137 -0.33218 -0.32655 -0.32487 -0.31527 -0.31267 -0.31000 -0.30704 -0.30586 -0.29721 -0.29247 -0.29174 -0.28841 -0.28558 -0.27428 -0.26835 -0.26186 -0.25894 -0.23739 -0.22807 -0.21599 -0.21219 -0.19760 -0.19607 -0.18368 -0.10478 -0.07113 -0.04514 -0.04320 -0.01838 -0.01016 0.01737 0.02919 0.04546 0.04656 0.05007 0.06008 0.07515 0.08025 0.08140 0.08490 0.10023 0.10691 0.10858 0.11502 0.12058 0.13335 0.13404 0.13633 0.13823 0.14416 0.14600 0.15106 0.15451 0.15714 0.15846 0.16320 0.16538 0.17075 0.17293 0.17860 0.18049 0.19011 0.19492 0.19921 0.20350 0.20983 0.21790 0.21862 0.22025 0.23027 0.23163 0.23381 0.24061 0.25398 0.25584 0.25929 0.26180 0.27428 0.27722 0.28142 0.28240 0.28713 0.29107 0.29446 0.30176 0.30552 0.31187 0.31833 0.32424 0.32616 0.33859 0.34089 0.34464 0.35081 0.35578 0.35696 0.35831 0.36403 0.37249 0.38050 0.39027 0.39266 0.39617 0.40405 0.40660 0.40947 0.41353 0.42327 0.43232 0.44035 0.44300 0.44893 0.45363 0.45945 0.46063 0.46551 0.46879 0.47878 0.48708 0.48841 0.51034 0.51796 0.52107 0.52640 0.53966 0.54634 0.54774 0.56218 0.58568 0.58644 0.59431 0.60745 0.61043 0.61955 0.62864 0.63002 0.66172 0.67286 0.67903 0.68028 0.69151 0.70320 0.71280 0.71808 0.72784 0.74495 0.74955 0.76055 0.77023 0.77694 0.77833 0.78482 0.79388 0.82347 0.82975 0.83797 0.84897 0.85391 0.86985 0.88735 0.89648 0.90628 0.92258 0.93036 0.94805 0.94999 0.96182 0.96771 0.97915 0.98555 0.99136 0.99437 1.01190 1.02546 1.03677 1.03867 1.04761 1.06198 1.06245 1.08398 1.09715 1.10458 1.11329 1.12453 1.13708 1.14034 1.14256 1.15979 1.16463 1.17750 1.19875 1.20437 1.21421 1.23554 1.24732 1.28241 1.30621 1.32175 1.35504 1.38621 1.44525 1.47562 1.50555 1.51970 1.54785 1.74604 1.83207 4.98127 5.02184 5.02679 5.10578 5.11996 5.17128 7.08729 7.33061 22.26499 22.46896 22.47334 22.49911 22.51110 22.52431 22.54983 22.57862 22.59057 22.60386 22.60993 22.65205 22.66655 22.68551 22.69574 22.73794 22.77948 31.47453 31.57041 41.33140 41.36138 41.42356 41.53029 41.57669 191.27820 191.55809 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 50 S S O O O O O N N C 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 0.098358 0.967165 -0.268293 -0.271916 -0.553099 -0.498403 -0.502640 -0.279988 -0.056723 -0.360649 -0.391777 -0.395929 -0.366577 -0.279767 -0.265802 -0.762597 0.099196 0.227570 -0.031676 0.329271 -0.490618 -0.363601 -0.314437 -0.249418 -0.221457 -0.529256 0.192169 0.194768 0.220619 0.190981 0.211781 0.209958 0.201391 0.218418 0.222344 0.219222 0.273059 0.219987 0.220827 0.299727 0.312121 0.261485 0.264782 0.256515 0.228454 0.228447 0.248244 0.229378 0.229380 0.379006 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 23 24 25 26 S S O O O O O N N C C C C C C C C C C C C C C C C C 0.098358 0.967165 -0.268293 -0.271916 -0.174092 -0.498403 -0.502640 -0.006928 -0.056723 0.026288 0.019823 0.025810 0.053233 0.161798 0.175012 -0.150749 0.099196 0.227570 -0.031676 0.329271 -0.229134 -0.098819 -0.057922 -0.020965 0.006990 0.177746 0.00000 -1.78842713e+00 9.64185557e-01 2.58700951e-01 5.67517479e+02 1.45805093e+01 2.69174208e+02 -2.13195833e+01 4.32882610e-01 1.79954399e+02 -5.5290 -3.7662 -1.8097 0.0015 0.0019 0.0021 7.5332 8.7067 13.9130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7989 8.6714 13.7093 19.3027 28.1515 37.7726 46.2092 60.6634 77.4421 88.7910 94.6436 105.3826 110.4140 118.1520 127.5140 133.3075 145.3970 149.7631 164.5458 180.7943 181.4471 192.4602 198.3549 208.5474 216.5026 243.0848 260.5578 271.6723 286.1815 307.2087 317.7227 326.6812 340.9996 402.4460 407.5610 432.0266 435.2041 475.6390 479.0841 525.1763 527.3159 536.8710 538.5854 598.5109 607.2097 633.8188 676.5012 682.6816 699.6678 735.4064 751.7088 754.3185 767.9462 776.2855 781.4724 827.5318 837.9316 840.1968 849.8372 883.7170 910.6867 928.7195 950.0409 952.2404 968.5342 978.7979 994.3429 995.9763 1017.0784 1023.1112 1027.2583 1051.9047 1058.8496 1062.3889 1081.7198 1086.7456 1107.4657 1113.9545 1118.2350 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