Gaussian 09 GINC-KIMIK2070 CBGUSER 000265307 EM64L-G09RevD.01 5-Mar-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 340.26859999999976 0 1 AuxInfo=1/0/N:18,25,23,24,9,21,22,15,16,12,13,10,8,19,14,20,11,17,7,6,5,2,3,4,1/E:(3,4)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47SO1O1OO1NNCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s7s9;s1;s11;s11;;s12s14;s13s14;s4s5s7;s14;s4;s19;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s6;s10;s10;s12;s13;s7;s15;s16;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25351.inp" -scrdir="/scratch/" chk=000265307.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 000265307 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 32 16 16 16 16 14 14 12 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 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 2 3 6 11 17 19 17 8 30 10 17 35 9 26 27 10 28 29 31 32 12 13 15 33 16 34 15 16 18 36 37 38 39 40 20 41 42 21 22 23 43 24 44 25 45 25 46 47 1.4579 1.4476 1.7181 1.7247 1.3829 1.4682 1.2175 1.4856 1.0414 1.4847 1.3969 1.0204 1.5399 1.1144 1.116 1.536 1.1109 1.1072 1.118 1.1141 1.3995 1.3988 1.3943 1.0971 1.3954 1.0952 1.4065 1.4057 1.4919 1.0881 1.0882 1.102 1.099 1.0988 1.5022 1.107 1.1053 1.4016 1.4031 1.3984 1.0879 1.3965 1.0935 1.3987 1.0882 1.3988 1.0982 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 17 1 1 8 10 10 17 6 6 6 9 9 26 8 8 8 10 10 28 7 7 7 9 9 31 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 4 4 5 14 14 14 38 38 39 4 4 4 20 20 41 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 6 11 6 11 11 19 8 30 30 17 35 35 9 26 27 26 27 27 10 28 29 28 29 29 9 31 32 31 32 32 12 13 13 15 33 33 16 34 34 16 18 18 14 36 36 14 37 37 5 7 7 38 39 40 39 40 40 20 41 42 41 42 42 21 22 22 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 119.6041 108.2082 108.2885 105.4974 110.45 103.5716 116.234 117.7542 116.8442 111.1382 117.8198 116.634 117.7245 110.4804 110.0011 111.4624 108.7921 110.2933 105.6739 114.4427 108.9031 108.7233 108.0247 110.3724 106.0303 113.8791 108.7157 107.1209 110.2129 110.0296 106.5842 119.9624 120.1596 119.8734 120.2564 119.8833 119.8584 120.1991 120.1793 119.6204 119.5533 120.242 120.1988 120.0375 119.8968 120.0645 120.0782 119.841 120.0796 123.9093 108.7059 127.2741 110.5498 112.5399 112.6538 106.8829 106.9019 106.9667 108.2699 109.2087 100.9292 113.0801 114.1586 110.3951 120.501 119.6013 119.8807 119.8072 120.3091 119.8831 120.1308 119.7799 120.0891 120.1987 119.8193 119.981 119.9211 119.6213 120.4481 120.0423 120.11 119.8477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 11 11 2 2 3 3 6 6 19 19 17 17 17 1 1 1 30 30 30 17 17 17 35 35 35 10 10 35 35 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 13 13 1 1 12 12 11 11 33 33 11 11 34 34 16 16 18 18 15 15 18 18 15 15 15 16 16 16 4 4 41 41 42 42 19 19 22 22 19 19 21 21 20 20 43 43 20 20 44 44 21 21 45 45 22 22 46 46 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 11 11 11 11 11 11 17 17 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 8 30 8 30 8 30 12 13 12 13 12 13 5 7 20 41 42 9 26 27 9 26 27 9 31 32 9 31 32 4 5 4 5 10 28 29 10 28 29 10 28 29 7 31 32 7 31 32 7 31 32 15 33 15 33 16 34 16 34 14 36 14 36 14 37 14 37 12 36 12 36 13 37 13 37 38 39 40 38 39 40 21 22 21 22 21 22 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 47 -28.4531 107.8529 -157.5677 -21.2616 86.3335 -137.3605 6.729 -172.4895 139.457 -39.7615 -108.0001 72.7814 -11.2302 172.3521 -83.6983 39.819 156.1229 -149.0494 -28.9243 87.9496 72.3136 -167.5612 -50.6873 83.4519 -39.8417 -154.657 -65.098 171.6083 56.7931 -162.8196 20.9168 -14.6145 169.1219 -61.1892 59.8022 174.9062 177.9626 -61.046 54.058 62.4896 -176.519 -61.4151 -63.6029 58.8723 176.128 174.922 -62.6028 54.6529 59.4158 -178.109 -60.8534 -179.7353 -0.2297 -0.5145 178.991 179.7454 0.151 0.5262 -179.0682 0.1894 179.7776 -179.3162 0.2719 -0.2132 -179.8294 179.3835 -0.2327 0.1239 -179.4636 179.239 -0.3484 -0.112 179.5033 -179.2276 0.3878 -91.0971 149.471 28.4347 88.0123 -31.4195 -152.4559 -97.5285 80.9707 141.3201 -40.1807 13.9966 -167.5042 178.3805 -1.3577 -0.1145 -179.8527 -177.2243 2.6034 1.2843 -178.888 -0.8626 179.4957 178.8768 -0.7649 -1.4744 177.4116 178.6984 -2.4156 0.6747 -179.2631 -179.6842 0.378 0.4962 -179.5659 -178.3805 1.5574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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= 19701 NPrTT= 99380 LenC2= 16486 LenP2D= 49948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.07D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00320 0.00365 0.00491 0.00707 0.00845 0.00905 0.01046 0.01221 0.01516 0.01556 0.01716 0.01828 0.02025 0.02071 0.02074 0.02086 0.02089 0.02100 0.02103 0.02105 0.02109 0.02110 0.02119 0.02127 0.02130 0.02150 0.02174 0.02613 0.03077 0.03735 0.04385 0.04767 0.05183 0.05418 0.06248 0.06456 0.06924 0.07154 0.07316 0.07663 0.08680 0.08812 0.09597 0.09691 0.10561 0.10915 0.11751 0.11925 0.12516 0.12738 0.13300 0.14120 0.14594 0.14892 0.15814 0.15965 0.15981 0.15999 0.16000 0.16001 0.16002 0.16006 0.16015 0.16025 0.16041 0.16126 0.16922 0.18132 0.20709 0.21747 0.21998 0.22029 0.22055 0.22693 0.23164 0.23393 0.23574 0.24491 0.24806 0.24935 0.25233 0.25545 0.25921 0.26411 0.27462 0.28885 0.30551 0.31069 0.31791 0.32114 0.32189 0.32246 0.32504 0.32543 0.32924 0.32994 0.33136 0.33343 0.33475 0.33753 0.33822 0.33839 0.34006 0.34216 0.34378 0.34475 0.34985 0.35010 0.35029 0.35043 0.35114 0.35406 0.38403 0.41199 0.41321 0.41610 0.41770 0.41829 0.44322 0.44964 0.45021 0.45441 0.45764 0.45923 0.45981 0.46337 0.46354 0.47608 0.48789 0.49832 0.70108 0.93961 0.96077 1.04662 RFO step: Lambda=-1.75014887D-07. 1 2 3 0.00151451 0.00000286 0.00000000 0.00000265 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.10370 3.07171 3.49756 3.56045 2.63753 2.86182 2.39760 2.81896 1.98756 2.78355 2.59490 1.92864 2.92295 2.08958 2.09543 2.93097 2.09124 2.09431 2.08551 2.08806 2.65090 2.65431 2.67088 2.06960 2.66737 2.06796 2.68222 2.68663 2.86847 2.07138 2.07156 2.09235 2.08643 2.08548 2.85739 2.08425 2.08005 2.68075 2.68278 2.66996 2.07371 2.66831 2.06925 2.67516 2.07118 2.67360 2.06870 2.07147 2.10281 1.96332 1.85082 1.83626 1.91966 1.76169 2.01216 1.97300 1.83601 1.92762 2.12274 2.10717 2.05151 1.90559 1.89766 1.95966 1.88873 1.93698 1.87333 2.00722 1.89835 1.88365 1.87733 1.91526 1.87818 1.99362 1.87937 1.89044 1.91451 1.90657 1.87565 2.06141 2.06824 2.15274 2.05640 2.09285 2.13382 2.05508 2.10489 2.12319 2.07218 2.10682 2.10387 2.11436 2.08280 2.08602 2.11553 2.08246 2.08518 2.17201 1.93273 2.17841 1.93252 1.94807 1.94837 1.87076 1.87312 1.88752 1.92886 1.87444 1.79198 1.96042 1.96448 1.93442 2.10489 2.09837 2.07958 2.10139 2.08759 2.09420 2.10461 2.09208 2.08647 2.09460 2.09342 2.09516 2.09192 2.07311 2.11813 2.09405 2.09359 2.09555 -0.61045 1.49423 -2.93109 -0.82640 1.35519 -2.82331 0.10181 -2.99835 2.40179 -0.69837 -1.94807 1.23495 -0.24224 2.90865 -1.51323 0.63067 2.67101 -2.86524 -0.80807 1.26212 1.36625 -2.85976 -0.78958 1.60546 -0.52544 -2.54888 -1.47069 2.68160 0.65815 3.13626 0.00401 -0.06877 3.08216 -1.01304 1.09311 3.12594 -3.07581 -0.96966 1.06317 1.15617 -3.02086 -0.98803 -1.01376 1.09777 -3.13374 -3.13139 -1.01987 1.03182 1.11343 -3.05823 -1.00655 -3.11093 0.01478 -0.01293 3.11278 3.11103 -0.02405 0.01319 -3.12189 0.00655 -3.13965 -3.11876 0.01822 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0.00009 0.00019 -0.00008 0.00005 -0.00003 0.00010 0.00009 -0.00001 0.00006 -0.00004 0.00004 -0.00009 0.00007 -0.00006 -0.00179 -0.00181 -0.00179 -0.00182 -0.00184 -0.00182 0.00013 0.00016 0.00022 0.00024 -0.00001 0.00002 -0.00004 0.00006 -0.00008 0.00003 0.00002 0.00013 0.00005 0.00016 0.00004 0.00005 -0.00007 -0.00005 0.00002 -0.00004 -0.00009 -0.00015 0.00003 -0.00005 0.00002 -0.00006 -0.00006 0.00002 0.00000 0.00008 -0.00011 -0.00008 0.00029 -0.00003 0.00003 0.00001 -0.00005 -0.00004 -0.00003 -0.00005 -0.00001 0.00000 -0.00010 0.00002 0.00000 -0.00007 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00006 0.00005 0.00000 -0.00002 0.00008 -0.00004 -0.00001 -0.00020 -0.00014 -0.00014 -0.00008 0.00007 0.00001 -0.00015 0.00004 0.00002 -0.00007 0.00002 0.00014 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0.00029 -0.00031 -0.00014 -0.00022 -0.00004 0.00041 0.00014 -0.00004 -0.00031 0.00034 0.00006 0.00017 -0.00011 -0.00029 -0.00002 -0.00017 0.00010 -0.00010 0.00018 -0.00022 0.00006 -0.00344 -0.00332 -0.00332 -0.00332 -0.00320 -0.00320 0.00013 0.00006 0.00012 0.00005 0.00013 0.00006 0.00005 -0.00013 0.00012 -0.00007 0.00004 -0.00006 -0.00002 -0.00013 -0.00010 -0.00011 0.00008 0.00007 -0.00008 -0.00008 0.00002 0.00002 -0.00001 0.00010 0.00000 0.00011 0.00010 -0.00001 0.00009 -0.00002 -0.00016 -0.00006 0.00128 -0.00012 0.00016 0.00020 -0.00007 -0.00029 -0.00005 0.00005 -0.00001 0.00001 0.00004 0.00003 0.00005 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00006 -0.00001 -0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00015 0.00000 -0.00019 0.00016 -0.00013 -0.00014 -0.00018 -0.00044 0.00013 -0.00002 -0.00004 0.00002 -0.00001 0.00014 0.00020 0.00006 -0.00021 -0.00017 -0.00035 0.00010 0.00006 0.00005 0.00008 0.00009 -0.00006 -0.00009 -0.00004 -0.00004 0.00014 0.00010 -0.00003 0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00011 -0.00011 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00009 0.00007 -0.00001 -0.00004 0.00006 -0.00006 0.00007 -0.00003 -0.00002 -0.00011 -0.00010 0.00011 0.00001 0.00009 -0.00009 0.00009 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00008 0.00008 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00131 0.00108 0.00136 0.00113 0.00130 0.00107 -0.00058 -0.00058 -0.00048 -0.00048 -0.00070 -0.00070 0.00026 0.00017 -0.00009 -0.00004 -0.00004 -0.00015 -0.00001 0.00000 0.00044 0.00058 0.00058 0.00048 0.00064 0.00060 0.00120 0.00136 0.00132 0.00011 0.00001 -0.00059 -0.00068 -0.00023 -0.00033 -0.00014 -0.00042 -0.00052 -0.00033 -0.00014 -0.00023 -0.00005 -0.00017 -0.00036 -0.00018 -0.00010 -0.00030 -0.00012 -0.00028 -0.00047 -0.00029 -0.00004 0.00015 -0.00004 0.00015 -0.00021 -0.00009 -0.00021 -0.00009 0.00025 0.00007 0.00005 -0.00013 0.00026 0.00011 0.00014 -0.00001 -0.00020 -0.00002 -0.00011 0.00006 -0.00006 0.00009 -0.00015 0.00000 -0.00524 -0.00513 -0.00511 -0.00514 -0.00504 -0.00502 0.00026 0.00022 0.00034 0.00030 0.00013 0.00009 0.00000 -0.00007 0.00004 -0.00004 0.00006 0.00007 0.00002 0.00003 -0.00006 -0.00006 0.00001 0.00002 -0.00006 -0.00011 -0.00007 -0.00012 0.00002 0.00006 0.00002 0.00005 0.00004 0.00000 0.00009 0.00006 3.10354 3.07165 3.49884 3.56033 2.63769 2.86201 2.39754 2.81867 1.98752 2.78360 2.59489 1.92865 2.92299 2.08961 2.09548 2.93101 2.09124 2.09429 2.08550 2.08804 2.65088 2.65435 2.67094 2.06959 2.66733 2.06795 2.68219 2.68666 2.86847 2.07136 2.07157 2.09234 2.08647 2.08545 2.85734 2.08424 2.08005 2.68078 2.68277 2.66994 2.07372 2.66830 2.06927 2.67516 2.07118 2.67361 2.06869 2.07147 2.10280 1.96348 1.85082 1.83607 1.91981 1.76157 2.01202 1.97282 1.83558 1.92775 2.12271 2.10713 2.05154 1.90557 1.89780 1.95986 1.88878 1.93677 1.87317 2.00687 1.89845 1.88370 1.87738 1.91534 1.87826 1.99356 1.87928 1.89040 1.91446 1.90671 1.87575 2.06137 2.06826 2.15276 2.05639 2.09288 2.13380 2.05508 2.10488 2.12321 2.07219 2.10692 2.10375 2.11435 2.08279 2.08604 2.11553 2.08248 2.08517 2.17202 1.93264 2.17849 1.93250 1.94804 1.94843 1.87070 1.87319 1.88749 1.92884 1.87433 1.79188 1.96052 1.96449 1.93450 2.10480 2.09846 2.07958 2.10140 2.08755 2.09424 2.10461 2.09200 2.08655 2.09460 2.09344 2.09515 2.09191 2.07316 2.11808 2.09406 2.09360 2.09552 -0.60914 1.49531 -2.92973 -0.82527 1.35649 -2.82224 0.10122 -2.99893 2.40131 -0.69884 -1.94877 1.23426 -0.24198 2.90882 -1.51333 0.63063 2.67097 -2.86538 -0.80807 1.26212 1.36669 -2.85919 -0.78900 1.60594 -0.52479 -2.54828 -1.46949 2.68296 0.65947 3.13637 0.00403 -0.06936 3.08148 -1.01328 1.09278 3.12580 -3.07624 -0.97018 1.06284 1.15604 -3.02109 -0.98807 -1.01393 1.09741 -3.13392 -3.13150 -1.02016 1.03170 1.11315 -3.05870 -1.00684 -3.11097 0.01494 -0.01297 3.11294 3.11082 -0.02414 0.01298 -3.12198 0.00680 -3.13957 -3.11872 0.01809 -0.00682 3.13900 3.12806 -0.00931 -0.00128 -3.13808 3.11346 -0.02334 0.00130 3.13866 -3.11349 0.02387 -1.64076 2.55992 0.44514 1.47349 -0.60902 -2.72379 -1.62921 1.48387 2.56109 -0.60902 0.36289 -2.80722 3.11027 -0.02911 -0.00312 3.14069 -3.09458 0.03942 0.01891 -3.13027 -0.01028 3.13360 3.12910 -0.01021 -0.02121 3.11192 3.12795 -0.02211 0.00806 -3.13395 -3.13582 0.00536 0.00760 -3.13358 -3.12530 0.01670 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000018 0.008904 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.813289e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 2 3 6 11 17 19 17 8 30 10 17 35 9 26 27 10 28 29 31 32 12 13 15 33 16 34 15 16 18 36 37 38 39 40 20 41 42 21 22 23 43 24 44 25 45 25 46 47 1.6424 1.6255 1.8508 1.8841 1.3957 1.5144 1.2688 1.4917 1.0518 1.473 1.3732 1.0206 1.5468 1.1058 1.1089 1.551 1.1066 1.1083 1.1036 1.105 1.4028 1.4046 1.4134 1.0952 1.4115 1.0943 1.4194 1.4217 1.5179 1.0961 1.0962 1.1072 1.1041 1.1036 1.5121 1.1029 1.1007 1.4186 1.4197 1.4129 1.0974 1.412 1.095 1.4156 1.096 1.4148 1.0947 1.0962 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 17 1 1 8 10 10 17 6 6 6 9 9 26 8 8 8 10 10 28 7 7 7 9 9 31 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 4 4 5 14 14 14 38 38 39 4 4 4 20 20 41 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 6 11 6 11 11 19 8 30 30 17 35 35 9 26 27 26 27 27 10 28 29 28 29 29 9 31 32 31 32 32 12 13 13 15 33 33 16 34 34 16 18 18 14 36 36 14 37 37 5 7 7 38 39 40 39 40 40 20 41 42 41 42 42 21 22 22 23 43 43 24 44 44 25 45 45 25 46 46 24 47 47 120.4822 112.4901 106.0441 105.2102 109.9881 100.9376 115.2881 113.0446 105.1959 110.4444 121.6239 120.7318 117.5431 109.1823 108.7277 112.2803 108.216 110.9806 107.3341 115.0053 108.7674 107.9249 107.5631 109.736 107.6116 114.2261 107.6798 108.3144 109.6931 109.2382 107.4669 118.1099 118.5013 123.3431 117.8231 119.9112 122.2591 117.7476 120.6013 121.65 118.7274 120.7117 120.5427 121.1436 119.3356 119.5203 121.211 119.3164 119.4722 124.4468 110.7372 124.8137 110.7252 111.6164 111.6334 107.1865 107.3217 108.1469 110.5156 107.3973 102.6729 112.3235 112.5564 110.8339 120.6011 120.2279 119.1512 120.4008 119.61 119.9891 120.5854 119.8671 119.5461 120.012 119.9439 120.044 119.8581 118.7804 121.3597 119.9804 119.9536 120.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 11 11 2 2 3 3 6 6 19 19 17 17 17 1 1 1 30 30 30 17 17 17 35 35 35 10 10 35 35 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 1 1 13 13 1 1 12 12 11 11 33 33 11 11 34 34 16 16 18 18 15 15 18 18 15 15 15 16 16 16 4 4 41 41 42 42 19 19 22 22 19 19 21 21 20 20 43 43 20 20 44 44 21 21 45 45 22 22 46 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 11 11 11 11 11 11 17 17 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 8 30 8 30 8 30 12 13 12 13 12 13 5 7 20 41 42 9 26 27 9 26 27 9 31 32 9 31 32 4 5 4 5 10 28 29 10 28 29 10 28 29 7 31 32 7 31 32 7 31 32 15 33 15 33 16 34 16 34 14 36 14 36 14 37 14 37 12 36 12 36 13 37 13 37 38 39 40 38 39 40 21 22 21 22 21 22 23 43 23 43 24 44 24 44 25 45 25 45 25 46 25 46 24 47 24 47 23 47 23 -34.9765 85.6132 -167.9391 -47.3494 77.6467 -161.7636 5.833 -171.7929 137.6125 -40.0134 -111.6164 70.7577 -13.8793 166.6535 -86.7018 36.1349 153.0373 -164.1659 -46.2988 72.3141 78.2806 -163.8523 -45.2394 91.9861 -30.1053 -146.0401 -84.2644 153.6443 37.7094 179.6947 0.2298 -3.9401 176.595 -58.043 62.6308 179.1033 -176.2312 -55.5575 60.9151 66.2439 -173.0824 -56.6098 -58.0843 62.8974 -179.5499 -179.4156 -58.434 59.1187 63.7948 -175.2235 -57.6708 -178.2433 0.8469 -0.7408 178.3494 178.249 -1.3779 0.7557 -178.8712 0.3754 -179.8886 -178.692 1.0439 -0.406 179.8448 179.2168 -0.5324 -0.0618 -179.7973 178.3945 -1.341 0.078 179.8268 -178.381 1.3678 -93.7087 146.9666 25.7979 84.7195 -34.6053 -155.774 -93.362 85.0068 146.7202 -34.911 20.7846 -160.8466 178.2052 -1.6636 -0.181 179.9502 -177.3101 2.2547 1.0822 -179.353 -0.5852 179.5453 179.2832 -0.5864 -1.2117 178.3064 179.2221 -1.2598 0.4602 -179.5653 -179.6704 0.3041 0.4335 -179.541 -179.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.26859999999976 AuxInfo=1/0/N:18,25,23,24,9,21,22,15,16,12,13,10,8,19,14,20,11,17,7,6,5,2,3,4,1/E:(3,4)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47SO1O1OO1NNCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s7s9;s1;s11;s11;;s12s14;s13s14;s4s5s7;s14;s4;s19;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s6;s10;s10;s12;s13;s7;s15;s16;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457872 0.000000 1.447590 2.511175 0.000000 5.919863 5.878946 6.299119 0.000000 4.274186 4.699341 4.353776 2.296327 0.000000 1.718128 2.577346 2.525190 4.664514 3.018780 0.000000 5.373747 5.711512 5.933390 2.258903 2.343788 3.740206 0.000000 2.745203 2.942061 3.858265 4.149914 3.241127 1.485582 3.132456 0.000000 4.016509 4.438338 5.005711 4.287144 3.599012 2.485752 2.531790 1.539871 0.000000 4.760662 5.359237 5.399180 3.625388 2.877237 3.046453 1.484653 2.586136 1.536047 0.000000 1.724678 2.584169 2.610483 7.287178 5.660380 2.705027 6.333186 3.489902 4.404957 5.388928 0.000000 2.709954 2.890214 3.793456 7.979468 6.638027 3.674450 7.058936 3.996194 4.907654 6.145502 1.399456 0.000000 2.712071 3.875742 3.063373 7.979668 6.134724 3.326977 6.783272 4.310452 4.883292 5.655516 1.398814 2.421826 0.000000 4.528180 5.172277 5.212020 9.760812 8.198400 5.211706 8.438936 5.700601 6.126924 7.228511 2.803520 2.426033 2.426751 0.000000 4.007965 4.281064 4.952332 9.199508 7.846009 4.834343 8.080150 5.104966 5.752456 7.021761 2.422603 1.394321 2.798776 1.406483 0.000000 4.009908 5.002285 4.416840 9.200315 7.424252 4.575382 7.840107 5.355707 5.731814 6.596024 2.422291 2.797793 1.395407 1.405654 2.429882 0.000000 4.953261 5.197106 5.305340 1.382889 1.217464 3.531174 1.396862 3.223321 3.272895 2.468019 6.225582 7.041506 6.778665 8.642469 8.212689 7.988306 0.000000 6.019958 6.621083 6.661359 11.146271 9.613161 6.646504 9.711643 7.056608 7.329204 8.434616 4.295331 3.792737 3.793100 1.491860 2.513454 2.512198 10.016426 0.000000 6.062898 5.851174 6.256613 1.468206 2.737694 5.144845 3.617828 4.844540 5.356574 4.846360 7.620164 8.320142 8.405584 10.270530 9.633007 9.707878 2.421366 11.713627 0.000000 5.482995 4.942887 5.843949 2.407273 3.316192 4.874963 4.214977 4.462091 5.309146 5.231294 7.046062 7.561191 8.027076 9.706942 8.906293 9.307097 3.112820 11.154316 1.502170 0.000000 6.478588 5.698286 6.976984 3.315515 4.651739 5.970635 5.153991 5.334915 6.153811 6.226715 7.957489 8.275139 9.050625 10.524455 9.593796 10.273070 4.257398 11.937037 2.521537 1.401579 0.000000 4.208054 3.616791 4.563147 3.154353 3.089085 3.890787 4.375427 3.713881 4.870612 5.031051 5.814610 6.345906 6.841033 8.526430 7.719942 8.133892 3.274357 9.991937 2.511445 1.403079 2.427443 0.000000 6.438946 5.395998 7.056948 4.503553 5.544570 6.231032 6.053995 5.552269 6.557642 6.929785 7.815701 7.926213 9.036785 10.280643 9.217932 10.192413 5.245405 11.657298 3.802843 2.422459 1.398359 2.795690 0.000000 4.144618 3.117523 4.688779 4.379035 4.314725 4.271610 5.393402 4.005120 5.354886 5.864578 5.613222 5.875758 6.817236 8.215011 7.238506 8.024766 4.476184 9.646637 3.796849 2.426066 2.802468 1.396455 2.423296 0.000000 5.391894 4.213004 6.040093 4.935316 5.406671 5.488009 6.154566 4.959100 6.193767 6.767148 6.721426 6.770339 7.996524 9.167054 8.070233 9.127308 5.334277 10.542689 4.300353 2.798695 2.424779 2.419839 1.398739 1.398847 0.000000 2.780890 2.661413 4.135593 5.037802 4.302220 2.140446 4.115621 1.114449 2.172288 3.527170 3.163076 3.284211 4.180230 5.143029 4.352604 5.065384 4.256356 6.456276 5.648221 5.026256 5.701548 4.188550 5.654761 4.108426 4.912468 0.000000 3.245788 3.083222 4.228280 3.297865 2.834935 2.159989 2.851023 1.115975 2.192855 2.874949 4.324072 4.777664 5.255393 6.688211 5.979668 6.369573 2.649843 8.066925 3.880109 3.393234 4.224483 2.773908 4.505924 3.171063 4.048041 1.777469 0.000000 4.089954 4.719974 5.079562 5.344893 4.400337 2.724758 3.459834 2.171133 1.110940 2.156311 4.050762 4.534692 4.296562 5.358213 5.164427 4.955941 4.239018 6.463900 6.397802 6.341647 7.209443 5.780696 7.539230 6.170577 7.059997 2.499248 3.102580 0.000000 4.823211 4.985740 5.933662 4.442730 4.304231 3.431577 2.801651 2.165988 1.107151 2.183868 5.144707 5.399284 5.733558 6.671502 6.172584 6.468109 3.709276 7.788466 5.588511 5.463242 6.086410 5.198658 6.430004 5.577422 6.190332 2.448595 2.520669 1.771800 0.000000 2.377447 3.249676 2.650447 4.114931 2.155086 1.041356 3.317810 2.099320 2.816465 2.822944 3.562288 4.650926 3.982941 6.073642 5.802737 5.281201 2.897737 7.498132 4.559535 4.545289 5.783969 3.683493 6.250689 4.374776 5.649193 3.009081 2.427799 3.205232 3.814309 0.000000 4.387190 5.230994 4.765743 3.961913 2.551227 2.716433 2.125865 2.845409 2.189987 1.117996 5.058788 6.027075 5.146064 6.981093 6.916700 6.161872 2.620134 8.219992 4.994157 5.452628 6.610636 5.097230 7.335547 5.996671 7.065078 3.858963 3.244309 2.516313 3.111313 2.249889 0.000000 5.721241 6.373204 6.358438 4.359923 3.840818 4.025201 2.102192 3.537756 2.184687 1.114078 6.144428 6.852260 6.257644 7.667835 7.577098 7.042286 3.333359 8.749913 5.693480 6.190826 7.116920 6.098833 7.856887 6.932570 7.770731 4.346393 3.894135 2.458865 2.533499 3.840580 1.789440 0.000000 2.859447 2.464209 4.076057 7.731958 6.635591 3.857602 7.044598 3.912398 5.000351 6.314860 2.166098 1.097086 3.415791 3.420272 2.161219 3.894826 6.952209 4.672997 7.982453 7.065116 7.631990 5.864439 7.142382 5.203210 5.951064 3.045798 4.493123 4.832697 5.343807 4.844272 6.326282 7.092509 0.000000 2.868035 4.243468 2.778018 7.736964 5.711274 3.250994 6.546929 4.471389 4.959565 5.439420 2.167134 3.416151 1.095214 3.417318 3.893947 2.158090 6.473761 4.668757 8.145916 7.934624 9.072633 6.790865 9.204161 6.961858 8.234213 4.607934 5.364898 4.428188 5.934217 3.634997 4.741889 6.034384 4.322079 0.000000 6.065172 6.229643 6.757040 2.366756 3.206202 4.476749 1.020442 3.585093 2.880893 2.145650 6.969211 7.543588 7.505073 8.977104 8.532923 8.499186 2.078170 10.207727 3.812651 4.345995 5.039186 4.716191 5.930665 5.643323 6.192966 4.408895 3.187734 3.846908 2.743418 4.194517 3.026249 2.460717 7.434766 7.367976 0.000000 4.864124 4.879844 5.882951 9.850101 8.665898 5.691072 8.778159 5.763355 6.399843 7.766480 3.407478 2.154199 3.886867 2.166931 1.088116 3.417679 8.947436 2.725186 10.277410 9.450916 10.009227 8.293015 9.510570 7.673856 8.353204 4.874603 6.569650 5.843248 6.664485 6.695432 7.772720 8.295033 2.482891 4.982016 9.137912 0.000000 4.866705 5.976124 5.068235 9.850819 7.977347 5.296303 8.381548 6.154116 6.366207 7.071134 3.406964 3.886009 2.154682 2.166447 3.418029 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0.000000 2.795056 3.186770 4.091742 4.472271 3.275124 1.491730 3.109710 0.000000 4.152689 4.728810 5.239831 4.535356 3.615690 2.476691 2.539735 1.546761 0.000000 4.843297 5.506917 5.572403 3.676873 2.877726 3.018952 1.472992 2.612706 1.551004 0.000000 1.884111 2.820969 2.878504 7.418376 5.594886 2.880754 6.381370 3.466482 4.597891 5.655599 0.000000 2.829894 3.021666 4.033702 8.047378 6.502527 3.857204 7.064157 3.981160 5.162083 6.425557 1.402794 0.000000 2.836974 4.113605 3.262030 8.170425 6.153915 3.433590 6.919840 4.228821 5.026063 5.968859 1.404602 2.471188 0.000000 4.685920 5.370545 5.446330 9.977563 8.227157 5.382663 8.628909 5.643683 6.384601 7.653517 2.802320 2.467238 2.468473 0.000000 4.144944 4.426558 5.188331 9.331818 7.776841 5.016269 8.170551 5.072412 6.032456 7.383776 2.411686 1.413367 2.835593 1.419370 0.000000 4.147698 5.223335 4.618601 9.435056 7.488953 4.699823 8.045593 5.265082 5.916020 6.992530 2.410682 2.833918 1.411511 1.421703 2.444515 0.000000 4.826926 5.036214 5.308896 1.395721 1.268758 3.503121 1.373161 3.378367 3.389403 2.485236 6.297645 7.048885 6.927737 8.814374 8.289773 8.186163 0.000000 6.203216 6.833858 6.907976 11.421195 9.699440 6.843081 9.978198 7.023193 7.629381 8.933692 4.320027 3.857653 3.856737 1.517929 2.553314 2.553174 10.249566 0.000000 5.937086 5.619532 6.218322 1.514408 2.794136 5.251039 3.652538 5.202038 5.629563 4.928142 7.679034 8.287945 8.526311 10.380414 9.653228 9.854488 2.459122 11.869178 0.000000 5.584661 4.868409 6.085179 2.486928 3.465489 5.240972 4.272386 5.027806 5.761434 5.455016 7.275822 7.663196 8.315409 9.933368 9.039846 9.591226 3.219458 11.406814 1.512065 0.000000 6.733027 5.796030 7.359914 3.369087 4.801883 6.439384 5.194716 6.007488 6.689040 6.462958 8.320751 8.528190 9.449234 10.872294 9.868456 10.664291 4.346197 12.305870 2.546095 1.418591 0.000000 4.383871 3.520004 4.944037 3.288992 3.323373 4.397870 4.488527 4.322870 5.377352 5.369665 6.069995 6.414906 7.178347 8.734902 7.809270 8.439129 3.463421 10.211994 2.542281 1.419666 2.447423 0.000000 6.894129 5.679692 7.662300 4.586611 5.746986 6.876467 6.121325 6.346497 7.205726 7.259874 8.335753 8.322720 9.582102 10.744933 9.614836 10.710481 5.378011 12.125599 3.844283 2.457063 1.412880 2.825196 0.000000 4.618292 3.315648 5.379541 4.522357 4.577610 5.003905 5.522665 4.766909 5.991831 6.292709 6.079171 6.126693 7.341421 8.563286 7.473422 8.485662 4.684936 9.981193 3.842319 2.459505 2.829335 1.412007 2.450995 0.000000 5.959055 4.576375 6.789241 5.057862 5.654352 6.248991 6.261328 5.793227 6.889194 7.182502 7.301709 7.185558 8.607470 9.641768 8.463377 9.685615 5.517410 11.002841 4.350423 2.838854 2.449714 2.446343 1.415634 1.414810 0.000000 2.853802 3.102551 4.358010 5.470892 4.339328 2.123009 4.126561 1.105757 2.164365 3.538060 2.958504 3.163137 3.825933 4.816703 4.145281 4.663662 4.453659 6.144167 6.136165 5.770028 6.634755 4.929061 6.764362 5.085260 6.052746 0.000000 3.137443 3.011115 4.426018 3.771599 3.025588 2.170044 2.880921 1.108854 2.202326 2.938040 4.134071 4.484476 5.090563 6.436599 5.681748 6.164441 2.935651 7.832303 4.397664 4.050635 4.942234 3.400064 5.252247 3.820318 4.758331 1.784065 0.000000 4.339198 5.178552 5.343749 5.534819 4.355177 2.729787 3.456695 2.172216 1.106639 2.160123 4.400872 5.032043 4.546988 5.832398 5.704308 5.284488 4.305081 6.983340 6.614692 6.786086 7.760882 6.312582 8.252396 6.891914 7.854267 2.451891 3.100463 0.000000 4.933959 5.237100 6.170093 4.774268 4.360817 3.423844 2.838006 2.162379 1.108262 2.189697 5.261413 5.575603 5.795253 6.825552 6.362655 6.552374 3.865059 7.981118 5.948928 5.963787 6.688926 5.688586 7.115781 6.167470 6.872660 2.475261 2.490553 1.787470 0.000000 2.356332 3.268974 2.801947 4.004024 1.891681 1.051774 3.154734 2.104176 2.850412 2.845957 3.766862 4.785354 4.266989 6.360919 5.999975 5.597747 2.750169 7.832103 4.434210 4.628320 5.925735 3.927522 6.537127 4.790691 6.052955 2.992157 2.407531 3.285136 3.816956 0.000000 4.516111 5.432669 4.952186 3.933332 2.526243 2.714018 2.091659 2.890841 2.185677 1.103607 5.411529 6.382807 5.564102 7.503992 7.360437 6.668998 2.595602 8.816404 5.001010 5.650949 6.816064 5.469463 7.667769 6.488360 7.522666 3.854722 3.354389 2.477566 3.099191 2.360341 0.000000 5.859438 6.565450 6.565453 4.333905 3.837491 4.015967 2.100833 3.546453 2.180804 1.104952 6.502254 7.246765 6.684345 8.257239 8.085876 7.589819 3.309807 9.439614 5.709544 6.339651 7.259033 6.382644 8.096306 7.306937 8.115482 4.335594 3.915760 2.475824 2.500718 3.897534 1.780704 0.000000 2.924830 2.497494 4.277581 7.704604 6.396157 4.026583 6.947863 3.933845 5.259912 6.519280 2.167823 1.095185 3.450876 3.470856 2.202139 3.928541 6.855702 4.753197 7.848543 7.058304 7.801520 5.789168 7.465857 5.315746 6.276881 3.122825 4.169844 5.347334 5.552066 4.866843 6.586700 7.398299 0.000000 2.948608 4.472302 2.917208 7.935675 5.767509 3.292204 6.691845 4.367207 5.023468 5.708284 2.176089 3.454777 1.094316 3.467449 3.929688 2.193382 6.641964 4.744835 8.293716 8.262302 9.491666 7.202370 9.771595 7.557664 8.886600 4.230236 5.255801 4.518490 5.932710 3.939259 5.123153 6.401522 4.339449 0.000000 6.077349 6.224803 6.881047 2.374489 3.223029 4.500833 1.020590 3.762773 3.073135 2.178936 7.168375 7.725963 7.764446 9.321691 8.800395 8.832039 2.055059 10.630864 3.860148 4.436746 5.112283 4.869755 6.039399 5.823153 6.350835 4.670342 3.396819 4.016268 3.007204 4.120402 2.992623 2.428514 7.533131 7.605227 0.000000 5.001600 4.992960 6.124414 9.963345 8.575464 5.886547 8.853909 5.752333 6.710520 8.134102 3.407335 2.171890 3.931714 2.179288 1.096126 3.439005 9.003355 2.757284 10.267467 9.533675 10.238671 8.303395 9.848721 7.804508 8.659198 4.742763 6.250526 6.439379 6.891610 6.869860 8.214966 8.816592 2.535169 5.025777 9.403415 0.000000 5.006866 6.213864 5.252690 10.135957 8.108457 5.403468 8.649095 6.053128 6.524313 7.495157 3.406860 3.930138 2.170096 2.180945 3.438395 1.096224 8.834418 2.755259 10.603276 10.448961 11.571903 9.336193 11.688198 9.468449 10.697694 5.533409 7.017650 5.768015 7.201228 6.238387 7.089056 7.995005 5.024701 2.522609 9.456948 4.345671 0.000000 6.651618 7.254015 7.180530 12.127009 10.326821 7.503799 10.794640 7.815028 8.526025 9.786237 4.811472 4.366600 4.319134 2.172464 3.109093 3.044171 10.964690 1.107224 12.471505 11.976451 12.890126 10.721990 12.670223 10.445186 11.486929 6.968776 8.586596 7.910730 8.934354 8.448942 9.597558 10.343914 5.225949 5.150686 11.488625 3.239899 3.126754 0.000000 6.702168 7.511224 7.334434 11.724882 9.959029 7.114789 10.128029 7.318862 7.725235 8.970353 4.843003 4.607737 4.123877 2.181267 3.415129 2.737024 10.492762 1.104092 12.273428 11.927210 12.874867 10.791587 12.787922 10.674314 11.728306 6.500422 8.222147 6.951468 8.095474 8.091954 8.822480 9.368937 5.571170 4.851092 10.783272 3.730432 2.547130 1.779721 0.000000 6.699351 7.122746 7.587110 11.704747 10.147128 7.301071 10.259141 7.269788 7.861974 9.261475 4.843191 4.102450 4.627578 2.181097 2.703364 3.442474 10.593568 1.103590 12.180773 11.628146 12.425537 10.450090 12.153444 10.111401 11.025364 6.294680 8.009866 7.267569 8.067193 8.325055 9.269180 9.743227 4.828193 5.592684 10.830091 2.484237 3.772912 1.780865 1.787715 0.000000 5.564113 5.446612 5.575160 2.123376 2.390500 4.974057 3.900551 5.240159 5.738736 4.977516 7.378655 8.130223 8.124489 10.138023 9.505390 9.498549 2.551550 11.645122 1.102937 2.183970 3.413796 2.737307 4.600882 4.126246 4.885443 6.209043 4.590677 6.619744 6.247228 4.045692 4.805178 5.813007 7.785616 7.785310 4.344838 10.201707 10.191820 12.189001 12.029039 12.049518 0.000000 7.035424 6.690154 7.266689 2.058252 3.739899 6.313560 4.329228 6.218359 6.518497 5.695815 8.778543 9.376618 9.613327 11.473125 10.739298 10.942414 3.270173 12.958155 1.100714 2.185126 2.694443 3.451217 4.096943 4.632360 4.888415 7.158931 5.400616 7.515472 6.762206 5.476819 5.805324 6.352229 8.914853 9.355870 4.352397 11.336201 11.677787 13.569211 13.352411 13.257916 1.814276 0.000000 7.676365 6.830002 8.261620 3.479100 5.306604 7.218149 5.465761 6.747137 7.239064 6.844844 9.274558 9.520322 10.357200 11.825732 10.850724 11.582376 4.688039 13.257079 2.752724 2.180579 1.097363 3.442104 2.179533 3.926676 3.444122 7.436767 5.700584 8.330198 7.180696 6.641353 7.238756 7.526531 8.818882 10.351002 5.231225 11.229514 12.462419 13.874954 13.786623 13.372852 3.726348 2.462737 0.000000 3.541877 2.995989 3.929806 3.347869 2.619247 3.584112 4.220696 3.830430 4.938012 4.896079 5.338742 5.878644 6.342702 8.089617 7.287110 7.660457 3.128801 9.593856 2.749813 2.182375 3.441440 1.095000 3.920158 2.172021 3.436084 4.508806 3.113663 5.769802 5.447480 3.028658 4.806376 5.961164 5.403575 6.268136 4.812891 7.898285 8.504528 10.079811 10.126971 9.930386 2.550077 3.787613 4.349152 0.000000 7.927089 6.654900 8.735532 5.415067 6.773052 7.903869 6.967537 7.281231 8.076419 8.144727 9.300368 9.194260 10.573635 11.620068 10.441532 11.660208 6.310368 12.961972 4.722313 3.448737 2.177938 3.921192 1.096023 3.444351 2.181494 7.645552 6.177097 9.135296 7.881484 7.593399 8.622994 8.919650 8.289403 10.805079 6.766681 10.595416 12.656020 13.513111 13.645648 12.924960 5.546083 4.792159 2.508480 5.016132 0.000000 4.013969 2.532738 4.820639 5.296715 4.916205 4.762035 5.985594 4.643065 6.033820 6.531362 5.337861 5.290621 6.644710 7.741257 6.619635 7.731835 5.211363 9.138089 4.704067 3.441166 3.923709 2.163458 3.451955 1.094708 2.193648 4.780007 3.854222 6.814922 6.275346 4.716677 6.655595 7.583162 4.446626 6.948155 6.394615 6.927427 8.739870 9.538100 9.886700 9.274171 4.821430 5.579414 5.020988 2.479129 4.361583 0.000000 6.442610 4.919742 7.343737 6.113816 6.633041 6.916779 7.183138 6.408655 7.568001 8.020155 7.601863 7.295102 8.962560 9.751262 8.488663 9.942037 6.519512 11.040586 5.446522 3.935024 3.442346 3.440301 2.180646 2.181112 1.096173 6.499015 5.418358 8.487287 7.485775 6.843600 8.391805 8.948354 6.300669 9.350847 7.252834 8.553433 10.991096 11.482523 11.834806 10.982213 5.963317 5.965825 4.348658 4.341535 2.511696 2.533771 0.000000 0.3426497 0.1051762 0.0916043 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= 287 288 288 288 288 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 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= 19701 NPrTT= 99380 LenC2= 16190 LenP2D= 48685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.39D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 286 286 286 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1505.12476071315 -1505.10232910786 0.022431605289 -1505.62881412734 -0.526485019477 -1505.62695701713 0.001857110215 -1505.81406884748 -0.187111830354 -1505.85513315755 -0.041064310072 -1505.85815358579 -0.003020428238 -1505.85876373730 -0.000610151511 -1505.85878503502 -0.000021297716 -1505.85878804887 -0.000003013854 -1505.85888330697 -0.000095258099 -1505.85888999393 -0.000006686963 -1505.85888832833 0.000001665605 -1505.85889033877 -0.000002010440 -1505.85889037100 -0.000000032235 -1505.85889037263 -0.000000001628 -1505.85889037284 -0.000000000211 -1505.85889037285 -0.000000000009 -1505.85889037282 0.000000000036 -1505.85889037 19 1.501468176797e+03 -8.381499122261e+03 2.948705566597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 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. 1.31792512e+00 -2.60590498e-01 2.45119721e+00 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 8 8 8 8 7 7 6 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 0.041312420 -0.068835100 0.079768020 -0.116098994 0.119250892 0.050295765 0.024198811 -0.036197063 -0.180393356 -0.001942651 -0.011501326 0.014523921 0.036908788 0.017456668 -0.051513518 -0.011568135 -0.040950919 0.025828692 0.011820027 0.014016201 -0.009821396 -0.000728893 0.003709513 0.003724446 0.007219916 0.004186170 0.004278263 0.003079840 -0.015952765 -0.002309393 0.051113156 0.017203424 0.026865728 -0.017210447 0.007501943 0.004367739 -0.000017148 -0.012671957 -0.012023801 0.004276769 0.001903242 0.005348080 0.002640818 -0.000073461 -0.000244274 -0.000861594 -0.000653320 -0.001647741 -0.022016600 -0.029110809 0.058024240 0.012049436 0.003910422 0.005261912 -0.010087219 -0.004440123 -0.006267065 -0.005563314 -0.009482205 -0.007735300 -0.004653948 -0.001724640 0.002120095 0.008287912 -0.001158782 -0.006635657 -0.008561438 0.003878710 0.005853149 0.012991825 0.011983941 -0.004177055 -0.000241794 0.009089563 0.002073079 0.000103031 -0.004043540 -0.004263282 0.004440666 0.001539108 -0.000108818 -0.001683587 0.000201079 -0.001851062 -0.002509075 -0.000776734 0.000739765 0.002461373 0.010371607 -0.004873792 -0.005861099 0.000017138 0.007390635 -0.000587371 0.004435987 -0.002922217 -0.000456342 -0.001475498 -0.001669315 -0.001593492 -0.000237558 -0.000482995 -0.004530122 -0.001541226 -0.001549675 0.000420670 0.003307460 0.003435462 0.004049950 -0.002276237 -0.000847975 0.002284164 0.002676700 -0.001799135 0.001786155 -0.003213284 -0.001064518 -0.001716309 0.002031281 0.002735430 -0.000524499 0.001062136 0.001530299 -0.000936847 0.005686431 -0.004362474 -0.004469952 -0.004068725 0.000998254 -0.000143848 -0.000042599 -0.000940864 -0.004272251 0.002341874 0.002666575 -0.002417337 -0.002312417 0.000502985 -0.000191420 0.004978797 0.001172143 0.180393356 0.026137894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1505.93941680497 -1505.93962910784 -0.000212302862 -1505.93962050611 0.000008601729 -1505.93963140932 -0.000010903215 -1505.93982722447 -0.000195815146 -1505.93983020511 -0.000002980646 -1505.93982535016 0.000004854948 -1505.93983276713 -0.000007416964 -1505.93983328859 -0.000000521461 -1505.93983330368 -0.000000015087 -1505.93983330412 -0.000000000442 -1505.93983330429 -0.000000000176 -1505.93983330425 0.000000000041 -1505.93983330 13 1.499449705588e+03 -8.232450612804e+03 2.875917126331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 402653184 MDV= 402465451 LenX= 402465451 LenY= 402373806 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 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 V V V V V V V V V V V V V V V V V V V V V -88.289125 -18.802693 -18.755166 -18.751754 -18.751358 -14.040854 -14.017313 -10.053279 -9.955142 -9.952798 -9.950043 -9.938625 -9.936328 -9.931901 -9.930817 -9.924861 -9.924844 -9.915189 -9.911072 -9.906950 -9.903815 -9.902606 -9.901240 -9.895118 -9.893837 -7.879996 -5.899678 -5.898387 -5.897158 -1.011219 -0.961646 -0.929668 -0.864718 -0.863119 -0.823288 -0.804169 -0.772191 -0.729896 -0.716420 -0.698138 -0.696063 -0.667407 -0.660410 -0.643553 -0.618311 -0.599112 -0.571746 -0.556586 -0.544706 -0.540228 -0.533933 -0.525097 -0.491229 -0.482798 -0.459875 -0.452989 -0.450171 -0.438132 -0.435255 -0.422475 -0.420848 -0.411860 -0.405764 -0.402578 -0.398952 -0.396363 -0.391771 -0.388411 -0.386635 -0.376947 -0.367468 -0.362324 -0.358265 -0.354922 -0.338720 -0.335547 -0.331043 -0.328058 -0.322718 -0.321766 -0.319687 -0.306910 -0.304532 -0.288948 -0.258455 -0.250381 -0.247042 -0.243317 -0.240259 -0.237592 -0.230592 -0.227281 -0.225022 -0.219667 -0.219026 -0.208078 -0.072568 -0.069710 -0.058351 -0.044799 -0.031991 -0.016298 -0.004975 0.006674 0.023206 0.046233 0.063578 0.078324 0.081677 0.085148 0.091836 0.101023 0.102849 0.107321 0.108151 0.121287 0.125474 0.126376 0.133343 0.136034 0.140814 0.141161 0.144029 0.146948 0.150919 0.156566 0.159529 0.164350 0.165810 0.169285 0.173872 0.177865 0.181619 0.188764 0.190011 0.193190 0.199007 0.213380 0.215707 0.230690 0.235076 0.238519 0.249791 0.252120 0.262511 0.266849 0.272812 0.274137 0.284864 0.289468 0.290772 0.302806 0.303256 0.313416 0.315578 0.322103 0.325867 0.334177 0.337588 0.341090 0.344599 0.346005 0.351977 0.354189 0.358362 0.363281 0.365324 0.367881 0.370095 0.375937 0.381036 0.383134 0.391370 0.392694 0.398520 0.402720 0.408400 0.409213 0.414443 0.419309 0.421823 0.430619 0.440997 0.444277 0.456610 0.467013 0.471892 0.479438 0.482607 0.492877 0.501383 0.508232 0.518610 0.518850 0.544189 0.548488 0.577626 0.594138 0.600984 0.607042 0.610447 0.615020 0.621401 0.629540 0.632823 0.641129 0.656274 0.667164 0.673283 0.680594 0.697448 0.706016 0.720508 0.728870 0.735940 0.749727 0.755441 0.784962 0.796022 0.801909 0.808490 0.825854 0.853009 0.859594 0.861059 0.876074 0.882608 0.894703 0.905149 0.910496 0.925219 0.930502 0.935182 0.956468 0.969805 0.977873 0.988744 0.993928 1.006593 1.014852 1.020079 1.031671 1.042767 1.050681 1.065150 1.076233 1.078561 1.087718 1.109251 1.120828 1.123326 1.139266 1.149605 1.160109 1.181271 1.207682 1.219327 1.235884 1.252629 1.264969 1.286692 1.308617 1.341611 1.357149 1.370265 1.419017 1.428048 1.458636 1.465303 1.511401 1.609123 1.698922 1.743400 5.090864 5.117975 5.153333 7.429417 22.279930 22.304877 22.366205 22.489958 22.515006 22.528746 22.556784 22.568719 22.583561 22.598033 22.604488 22.638827 22.642848 22.668597 22.682404 22.685122 22.763154 22.787160 31.468779 31.481986 41.445252 41.464357 41.518956 41.546380 191.674647 121.098214 29.116190 29.117433 29.119048 29.118977 22.045664 22.046921 15.959254 15.957992 15.953222 15.959160 15.956795 15.958368 15.954637 15.954534 15.954243 15.955817 15.957645 15.955302 15.955999 15.955169 15.956059 15.956161 15.954320 15.955420 18.407620 17.470314 17.475389 17.477045 2.403987 2.547617 2.751906 2.837576 2.044808 1.944731 1.518582 1.503845 1.672422 1.563588 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 S 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15.1723852,-0.4778637,-14.6945215,7.8389586,4.4692433,-0.2691145 C01 [X(C18H22N2O4S1)] 0.9016915 -0.407625 2.7951331 @ -0.000035075 0.000232643 -0.000087843 0.000058421 -0.000056393 -0.000011552 0.000007344 -0.000020004 0.000006977 -0.000027126 0.000033372 0.000022800 -0.000024563 0.000009087 0.000060135 -0.000050668 -0.000189326 0.000169974 0.000009315 -0.000044748 -0.000008089 0.000000785 -0.000000806 -0.000063410 0.000002424 -0.000000762 0.000024020 -0.000014241 0.000012029 0.000019191 -0.000012077 0.000011462 -0.000000791 -0.000003498 0.000001008 -0.000004331 0.000015559 -0.000006985 0.000000746 -0.000002694 0.000008264 0.000003654 0.000000319 -0.000020619 0.000023313 0.000002962 0.000006585 -0.000026356 0.000061506 -0.000019732 -0.000080543 -0.000009183 0.000009817 0.000000329 0.000000652 -0.000013576 -0.000006549 -0.000033433 0.000009022 0.000017221 0.000013648 -0.000008222 -0.000015925 0.000005942 -0.000033223 0.000007846 0.000013893 0.000013000 -0.000008783 0.000000709 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AuxInfo=1/0/N:18,25,23,24,9,21,22,15,16,12,13,10,8,19,14,20,11,17,7,6,5,2,3,4,1/E:(3,4)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47SO1O1OO1NNCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s7s9;s1;s11;s11;;s12s14;s13s14;s4s5s7;s14;s4;s19;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s6;s10;s10;s12;s13;s7;s15;s16;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000265307 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H22N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.26859999999976 0 1 AuxInfo=1/0/N:18,25,23,24,9,21,22,15,16,12,13,10,8,19,14,20,11,17,7,6,5,2,3,4,1/E:(3,4)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47SO1O1OO1NNCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s7s9;s1;s11;s11;;s12s14;s13s14;s4s5s7;s14;s4;s19;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s6;s10;s10;s12;s13;s7;s15;s16;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17263.inp" -scrdir="/scratch/" chk=000265307-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265307 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 32 16 16 16 16 14 14 12 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 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000312 0.000058 0.073466 0.025221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2351.1440211413 302 700 302 96 96 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 0 340.26859999999976 AuxInfo=1/0/N:18,25,23,24,9,21,22,15,16,12,13,10,8,19,14,20,11,17,7,6,5,2,3,4,1/E:(3,4)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47SO1O1OO1NNCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s7s9;s1;s11;s11;;s12s14;s13s14;s4s5s7;s14;s4;s19;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s6;s10;s10;s12;s13;s7;s15;s16;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.642407 0.000000 1.625477 2.836935 0.000000 5.858900 5.755004 6.337341 0.000000 3.991693 4.419057 4.196314 2.358197 0.000000 1.850827 2.906658 2.765203 4.747800 2.860995 0.000000 5.232339 5.549286 5.937140 2.278342 2.341924 3.610954 0.000000 2.795056 3.186770 4.091742 4.472272 3.275124 1.491730 3.109710 0.000000 4.152689 4.728810 5.239831 4.535356 3.615690 2.476691 2.539734 1.546761 0.000000 4.843297 5.506917 5.572403 3.676872 2.877726 3.018953 1.472991 2.612707 1.551004 0.000000 1.884112 2.820969 2.878504 7.418377 5.594886 2.880754 6.381370 3.466483 4.597892 5.655600 0.000000 2.829894 3.021666 4.033702 8.047378 6.502526 3.857203 7.064157 3.981160 5.162083 6.425557 1.402794 0.000000 2.836975 4.113604 3.262030 8.170426 6.153915 3.433590 6.919840 4.228821 5.026063 5.968859 1.404601 2.471188 0.000000 4.685919 5.370544 5.446330 9.977563 8.227157 5.382663 8.628909 5.643683 6.384602 7.653518 2.802320 2.467238 2.468473 0.000000 4.144944 4.426558 5.188331 9.331818 7.776841 5.016269 8.170551 5.072412 6.032456 7.383776 2.411685 1.413367 2.835593 1.419370 0.000000 4.147698 5.223335 4.618601 9.435056 7.488953 4.699823 8.045592 5.265082 5.916021 6.992531 2.410681 2.833917 1.411511 1.421703 2.444514 0.000000 4.826926 5.036214 5.308896 1.395722 1.268758 3.503121 1.373160 3.378367 3.389402 2.485235 6.297646 7.048885 6.927737 8.814374 8.289773 8.186163 0.000000 6.203217 6.833858 6.907976 11.421195 9.699440 6.843080 9.978198 7.023193 7.629381 8.933692 4.320027 3.857653 3.856736 1.517930 2.553314 2.553174 10.249566 0.000000 5.937086 5.619532 6.218322 1.514408 2.794136 5.251039 3.652539 5.202039 5.629563 4.928142 7.679035 8.287945 8.526312 10.380414 9.653228 9.854488 2.459123 11.869178 0.000000 5.584660 4.868409 6.085178 2.486928 3.465488 5.240972 4.272386 5.027807 5.761434 5.455016 7.275823 7.663196 8.315410 9.933368 9.039846 9.591225 3.219459 11.406814 1.512065 0.000000 6.733027 5.796030 7.359913 3.369086 4.801883 6.439383 5.194716 6.007488 6.689040 6.462958 8.320751 8.528190 9.449234 10.872293 9.868455 10.664291 4.346198 12.305870 2.546095 1.418591 0.000000 4.383870 3.520004 4.944036 3.288992 3.323372 4.397870 4.488526 4.322870 5.377352 5.369664 6.069995 6.414905 7.178347 8.734902 7.809270 8.439129 3.463422 10.211994 2.542281 1.419666 2.447423 0.000000 6.894129 5.679692 7.662300 4.586611 5.746986 6.876467 6.121326 6.346497 7.205726 7.259874 8.335754 8.322721 9.582102 10.744933 9.614836 10.710481 5.378012 12.125599 3.844283 2.457064 1.412880 2.825196 0.000000 4.618291 3.315648 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5.240160 5.738737 4.977516 7.378656 8.130223 8.124490 10.138023 9.505391 9.498550 2.551551 11.645123 1.102937 2.183970 3.413796 2.737307 4.600883 4.126247 4.885443 6.209043 4.590677 6.619745 6.247229 4.045693 4.805178 5.813007 7.785616 7.785310 4.344838 10.201707 10.191820 12.189001 12.029039 12.049518 0.000000 7.035424 6.690155 7.266688 2.058252 3.739899 6.313560 4.329228 6.218359 6.518497 5.695815 8.778543 9.376618 9.613327 11.473124 10.739298 10.942414 3.270173 12.958155 1.100714 2.185126 2.694444 3.451217 4.096944 4.632360 4.888415 7.158931 5.400616 7.515472 6.762207 5.476819 5.805324 6.352228 8.914853 9.355870 4.352398 11.336201 11.677786 13.569211 13.352410 13.257915 1.814275 0.000000 7.676364 6.830002 8.261620 3.479100 5.306604 7.218148 5.465760 6.747137 7.239064 6.844843 9.274558 9.520322 10.357200 11.825732 10.850724 11.582375 4.688039 13.257079 2.752724 2.180579 1.097363 3.442104 2.179533 3.926677 3.444122 7.436767 5.700584 8.330198 7.180696 6.641353 7.238756 7.526531 8.818882 10.351002 5.231225 11.229514 12.462419 13.874953 13.786622 13.372852 3.726347 2.462737 0.000000 3.541877 2.995989 3.929805 3.347869 2.619246 3.584111 4.220696 3.830430 4.938012 4.896078 5.338743 5.878644 6.342702 8.089616 7.287109 7.660457 3.128801 9.593856 2.749813 2.182375 3.441440 1.095000 3.920159 2.172021 3.436085 4.508806 3.113662 5.769802 5.447481 3.028658 4.806376 5.961164 5.403574 6.268136 4.812891 7.898285 8.504528 10.079810 10.126971 9.930385 2.550078 3.787613 4.349152 0.000000 7.927088 6.654900 8.735531 5.415066 6.773051 7.903869 6.967537 7.281231 8.076419 8.144726 9.300369 9.194260 10.573635 11.620068 10.441532 11.660207 6.310369 12.961972 4.722313 3.448737 2.177938 3.921192 1.096022 3.444351 2.181494 7.645552 6.177096 9.135296 7.881484 7.593399 8.622994 8.919649 8.289403 10.805079 6.766681 10.595416 12.656020 13.513111 13.645647 12.924959 5.546083 4.792159 2.508480 5.016132 0.000000 4.013968 2.532738 4.820638 5.296715 4.916204 4.762034 5.985594 4.643064 6.033820 6.531362 5.337861 5.290621 6.644710 7.741256 6.619635 7.731834 5.211363 9.138088 4.704067 3.441166 3.923708 2.163458 3.451955 1.094708 2.193648 4.780006 3.854221 6.814922 6.275346 4.716677 6.655594 7.583161 4.446625 6.948155 6.394614 6.927426 8.739869 9.538099 9.886699 9.274171 4.821430 5.579414 5.020988 2.479128 4.361584 0.000000 6.442609 4.919742 7.343736 6.113815 6.633040 6.916778 7.183138 6.408654 7.568001 8.020155 7.601863 7.295101 8.962560 9.751262 8.488663 9.942036 6.519513 11.040585 5.446521 3.935023 3.442345 3.440300 2.180646 2.181111 1.096172 6.499014 5.418357 8.487286 7.485775 6.843599 8.391805 8.948353 6.300669 9.350847 7.252834 8.553432 10.991095 11.482522 11.834806 10.982212 5.963317 5.965825 4.348659 4.341535 2.511697 2.533771 0.000000 C18H22N2O4S 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 0 340.26859999999976 AuxInfo=1/0/N:18,25,23,24,9,21,22,15,16,12,13,10,8,19,14,20,11,17,7,6,5,2,3,4,1/E:(3,4)(6,7)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1/rA:47SO1O1OO1NNCCCC3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s6;s8;s7s9;s1;s11;s11;;s12s14;s13s14;s4s5s7;s14;s4;s19;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s6;s10;s10;s12;s13;s7;s15;s16;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3426497 0.1051762 0.0916043 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= 19701 NPrTT= 99380 LenC2= 16190 LenP2D= 48685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.39D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1505.16448771847 -1504.69761856523 0.466869153242 -1505.19590092953 -0.498282364304 -1504.63387514015 0.562025789388 -1505.88781711881 -1.253941978661 -1505.79098065829 0.096836460512 -1505.91608127980 -0.125100621508 -1505.93803868473 -0.021957404930 -1505.93954042034 -0.001501735606 -1505.93972244676 -0.000182026418 -1505.93974689272 -0.000024445960 -1505.93981501953 -0.000068126808 -1505.93981687609 -0.000001856569 -1505.93980844992 0.000008426174 -1505.93982160404 -0.000013154120 -1505.93982208354 -0.000000479499 -1505.93982212902 -0.000000045476 -1505.93982213128 -0.000000002269 -1505.93982213147 -0.000000000189 -1505.93982213148 -0.000000000004 -1505.93982213 20 1.499449780462e+03 -8.232450999774e+03 2.875917376039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 402653184 MDV= 402464951 LenX= 402464951 LenY= 402373306 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= 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= 402652408 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 142 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 4.72D+02 7.89D+00. AX will form 142 AO Fock derivatives at one time. 142 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 2.17D+02 2.71D+00. 141 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 5.57D-01 1.15D-01. 141 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 2.49D-04 1.30D-03. 99 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 3.29D-08 1.58D-05. 8 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 3.42D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.38D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 676 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.564 3.528 231.346 -1.533 21.994 189.366 503.238 13.572 461.745 19.977 83.115 416.751 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8813.200S Mon Mar 5 10:03:11 2018 -88.28913 -18.80270 -18.75518 -18.75176 -18.75136 -14.04086 -14.01732 -10.05329 -9.95514 -9.95279 -9.95004 -9.93862 -9.93633 -9.93189 -9.93081 -9.92485 -9.92484 -9.91518 -9.91105 -9.90695 -9.90380 -9.90260 -9.90123 -9.89510 -9.89383 -7.88000 -5.89968 -5.89839 -5.89716 -1.01123 -0.96165 -0.92968 -0.86472 -0.86312 -0.82329 -0.80416 -0.77218 -0.72989 -0.71642 -0.69814 -0.69606 -0.66740 -0.66041 -0.64355 -0.61831 -0.59911 -0.57174 -0.55659 -0.54471 -0.54022 -0.53393 -0.52509 -0.49123 -0.48279 -0.45987 -0.45299 -0.45017 -0.43813 -0.43526 -0.42248 -0.42085 -0.41186 -0.40576 -0.40258 -0.39895 -0.39636 -0.39177 -0.38841 -0.38664 -0.37695 -0.36746 -0.36232 -0.35826 -0.35492 -0.33871 -0.33555 -0.33104 -0.32806 -0.32272 -0.32176 -0.31968 -0.30691 -0.30453 -0.28894 -0.25846 -0.25038 -0.24704 -0.24332 -0.24027 -0.23760 -0.23059 -0.22728 -0.22503 -0.21966 -0.21902 -0.20808 -0.07257 -0.06970 -0.05835 -0.04479 -0.03199 -0.01631 -0.00497 0.00666 0.02320 0.04623 0.06358 0.07833 0.08168 0.08515 0.09183 0.10102 0.10285 0.10733 0.10815 0.12129 0.12548 0.12638 0.13335 0.13604 0.14082 0.14116 0.14403 0.14695 0.15092 0.15657 0.15954 0.16436 0.16581 0.16929 0.17388 0.17786 0.18162 0.18878 0.19004 0.19320 0.19900 0.21339 0.21572 0.23070 0.23508 0.23853 0.24979 0.25214 0.26255 0.26686 0.27283 0.27415 0.28489 0.28949 0.29079 0.30281 0.30327 0.31341 0.31558 0.32215 0.32589 0.33417 0.33760 0.34110 0.34462 0.34600 0.35197 0.35419 0.35839 0.36328 0.36532 0.36788 0.37010 0.37594 0.38104 0.38318 0.39136 0.39272 0.39852 0.40273 0.40840 0.40926 0.41442 0.41933 0.42187 0.43064 0.44101 0.44428 0.45661 0.46701 0.47188 0.47941 0.48260 0.49287 0.50141 0.50822 0.51862 0.51884 0.54419 0.54849 0.57761 0.59413 0.60099 0.60704 0.61045 0.61502 0.62142 0.62955 0.63281 0.64117 0.65629 0.66715 0.67333 0.68066 0.69743 0.70599 0.72047 0.72886 0.73592 0.74971 0.75541 0.78494 0.79601 0.80190 0.80850 0.82584 0.85301 0.85958 0.86106 0.87608 0.88261 0.89471 0.90515 0.91049 0.92522 0.93051 0.93518 0.95647 0.96981 0.97788 0.98875 0.99393 1.00660 1.01485 1.02008 1.03168 1.04279 1.05069 1.06516 1.07624 1.07859 1.08773 1.10925 1.12083 1.12333 1.13927 1.14960 1.16014 1.18126 1.20768 1.21935 1.23590 1.25263 1.26497 1.28670 1.30863 1.34162 1.35714 1.37026 1.41902 1.42805 1.45864 1.46531 1.51140 1.60910 1.69891 1.74339 5.09085 5.11795 5.15332 7.42941 22.27994 22.30489 22.36619 22.48996 22.51501 22.52875 22.55680 22.56873 22.58356 22.59804 22.60449 22.63883 22.64285 22.66861 22.68242 22.68513 22.76316 22.78717 31.46877 31.48198 41.44525 41.46435 41.51895 41.54636 191.67464 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 S O O O O N N C 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 0.950243 -0.554069 -0.530091 -0.283463 -0.335219 -0.549732 -0.355550 -0.389229 -0.324979 -0.432800 -0.046102 -0.266521 -0.230992 0.449850 -0.374758 -0.359080 0.345341 -0.800302 -0.483765 0.464144 -0.396006 -0.382815 -0.226319 -0.218485 -0.244070 0.246669 0.251382 0.219962 0.201979 0.372009 0.265403 0.228553 0.295003 0.280030 0.323578 0.242471 0.242055 0.244133 0.229165 0.228185 0.253507 0.223210 0.229705 0.271269 0.224130 0.274528 0.227844 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 S O O O O N N C C C C C C C C C C C C C C C C C C 0.950243 -0.554069 -0.530091 -0.283463 -0.335219 -0.177722 -0.031972 0.108822 0.096962 0.061156 -0.046102 0.028481 0.049038 0.449850 -0.132288 -0.117024 0.345341 -0.098819 -0.007048 0.464144 -0.166302 -0.111546 -0.002189 0.056042 -0.016226 0.00000 8.80117672e-01 1.21380397e+00 -2.55817653e+00 3.15563984e+02 3.52779175e+00 2.31345998e+02 -1.53315229e+00 2.19937333e+01 1.89366154e+02 -5.1000 -3.1441 -0.0028 -0.0004 0.0016 6.3006 13.4590 23.3241 28.6511 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 13.1694 23.3126 28.4992 33.7887 35.1927 39.6393 49.4648 62.5885 87.8901 102.1670 107.0952 130.0565 131.6072 145.5154 159.6989 202.8734 216.3293 218.4423 248.6374 270.0107 274.3052 302.8777 311.2521 321.4181 352.5172 363.6288 390.8132 403.7233 406.0273 408.7845 420.0441 446.8281 493.2541 511.8610 529.7158 552.1414 574.2314 593.1100 599.8406 616.2560 623.0704 635.7669 701.3102 710.0341 710.9985 756.1282 776.0707 782.7622 800.1875 814.8404 825.0156 831.6170 848.2053 853.8496 864.9447 888.6286 930.5865 936.7557 940.1381 960.1380 976.4424 984.4256 985.2297 989.3018 989.9592 990.8744 997.1289 1008.9323 1023.3200 1031.0217 1049.3636 1057.2414 1089.4390 1090.9191 1108.8519 1117.2415 1118.9178 1172.0081 1183.5947 1186.3023 1198.4489 1217.5508 1219.7282 1221.2080 1231.3803 1247.3532 1292.3671 1296.3923 1325.2881 1339.2671 1344.8368 1352.0565 1368.9152 1381.3850 1384.9813 1391.2460 1399.1430 1416.3368 1440.5810 1444.3530 1464.5544 1469.7713 1471.8145 1473.8770 1474.8615 1480.9456 1482.6894 1494.1380 1591.8190 1595.6726 1597.1086 1612.5447 1629.5751 2974.3834 2980.4301 2987.0328 3016.9823 3042.4954 3044.6033 3056.8276 3062.6496 3082.9449 3090.5850 3115.7175 3120.1004 3130.0281 3133.6617 3135.2739 3148.3909 3153.3330 3157.4114 3159.2943 3166.2340 3170.6186 3569.1587 6.0784 5.0380 4.8579 1.4170 2.0636 4.2967 5.5025 4.7596 5.0176 5.7868 4.5264 7.2195 5.6655 6.1598 5.4299 5.3438 3.0694 5.8290 5.2474 5.7313 4.1389 4.6555 3.6332 3.4678 2.8828 2.6786 3.9555 5.2707 2.8905 3.4642 4.0830 4.3153 3.3915 3.1969 3.0277 1.3277 3.2116 4.3334 4.4191 6.1964 6.9356 5.0280 6.8528 2.0643 3.2197 1.9798 4.4502 1.8697 9.4003 3.5137 1.4022 2.8313 4.1327 1.2503 1.2575 2.4934 6.2685 1.7666 2.1248 1.3268 1.7303 1.4163 1.3866 1.5075 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