Gaussian 09 GINC-KIMIK2024 CBGUSER 000242436 EM64L-G09RevD.01 17-Jan-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 334.21769999999975 0 1 AuxInfo=1/0/N:23,26,25,24,9,21,17,8,16,15,22,11,20,13,10,7,19,12,18,14,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s10;s11;s13;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-302.inp" -scrdir="/scratch/" chk=000242436.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000242436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 14 24 18 25 19 26 20 40 22 7 22 32 8 10 27 9 28 29 11 30 31 13 15 12 16 13 14 17 18 20 33 19 34 21 35 19 21 36 23 37 38 39 41 42 43 44 45 46 47 48 49 1.3674 1.4523 1.3936 1.4593 1.3792 1.4539 1.3753 0.9884 1.221 1.4862 1.3974 1.0161 1.5467 1.5225 1.1338 1.533 1.1103 1.1091 1.503 1.1094 1.1133 1.4094 1.4024 1.4092 1.3992 1.4756 1.4199 1.4109 1.412 1.3989 1.0866 1.3994 1.0884 1.3894 1.0929 1.4118 1.4048 1.087 1.5037 1.097 1.1024 1.0979 1.095 1.0929 1.0968 1.0927 1.094 1.0952 1.0937 1.0955 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 18 19 20 7 7 22 6 6 6 8 8 10 7 7 7 9 9 28 8 8 8 11 11 30 7 7 13 9 9 12 11 11 13 10 10 12 1 1 12 10 10 20 11 11 19 13 13 21 2 2 14 3 3 16 4 4 15 17 17 20 5 5 6 22 22 22 37 37 38 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 40 22 32 32 8 10 27 10 27 27 9 28 29 28 29 29 11 30 31 30 31 31 13 15 15 12 16 16 13 14 14 12 17 17 12 18 18 20 33 33 19 34 34 21 35 35 14 19 19 16 18 18 15 21 21 20 36 36 6 23 23 37 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 119.2638 112.3182 116.6601 112.0628 120.8818 116.7458 122.0228 110.7766 109.4205 106.6995 113.5162 107.0481 109.1191 115.6343 108.9453 108.2915 109.5242 108.5423 105.4089 111.864 109.2587 109.8706 110.9668 109.5024 105.1627 122.9062 117.15 119.9384 119.4089 119.8109 120.7678 120.1 118.8909 121.0014 121.6358 119.4607 118.8929 113.229 126.1484 120.6222 118.9959 120.4028 120.5958 119.9266 121.1932 118.8802 121.3851 119.0058 119.6062 120.0952 120.9631 118.9191 114.4956 124.5439 120.7844 122.4639 115.3133 122.2228 117.996 122.0827 119.9205 120.9957 123.9376 115.0587 112.5246 109.7305 112.0529 107.1763 108.0326 107.061 110.9717 109.3686 101.4171 110.881 111.9163 111.9158 109.9846 102.2753 109.9513 111.7311 110.9314 111.6446 108.2617 102.0403 111.8049 111.4165 111.1946 111.7451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 14 14 14 25 25 18 18 18 26 26 19 19 19 40 40 22 22 22 32 32 32 7 7 32 32 6 6 6 10 10 10 27 27 27 6 6 8 8 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 7 7 15 15 7 7 13 13 9 9 16 16 9 9 12 12 11 11 14 14 11 11 13 13 10 10 12 12 1 1 12 12 10 10 33 33 11 11 34 34 13 13 35 35 2 2 14 14 4 4 15 15 5 5 5 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 14 14 24 24 24 18 18 25 25 25 19 19 26 26 26 20 20 7 7 7 7 7 7 22 22 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 12 18 41 42 43 14 19 44 45 46 16 18 47 48 49 15 21 8 10 27 8 10 27 5 23 5 23 9 28 29 9 28 29 9 28 29 13 15 13 15 13 15 11 30 31 11 30 31 11 30 31 12 16 12 16 12 16 12 17 12 17 20 33 20 33 13 14 13 14 19 34 19 34 10 17 10 17 1 18 1 18 21 35 21 35 2 19 2 19 4 21 4 21 3 18 3 18 20 36 20 36 3 16 3 16 17 36 17 36 37 38 39 37 38 39 -171.4858 8.2799 47.4914 -75.1486 166.5173 105.7069 -76.0428 -62.1352 179.0277 60.3054 135.365 -49.444 -74.1149 168.2692 48.7093 -1.7985 178.2533 117.7812 -116.3263 1.6012 -68.8734 57.0191 174.9466 -4.1311 176.8611 -177.1202 3.872 94.9556 -28.868 -143.0314 -28.6127 -152.4363 93.4004 -149.0805 87.0959 -27.0674 -60.604 118.5489 63.7017 -117.1453 -177.0076 2.1454 -52.8642 -176.1361 68.9737 70.6562 -52.6157 -167.5059 -174.7433 61.9848 -52.9054 73.9569 -104.7752 -163.7424 17.5256 -48.0924 133.1756 -2.2373 178.9617 178.6325 -0.1685 -179.2656 -0.12 -0.0862 179.0594 -0.126 178.8714 178.5936 -2.409 -179.4813 0.4316 1.8042 -178.2829 -48.239 130.5687 132.7851 -48.4072 -179.8723 0.3475 -0.8843 179.3356 0.3951 -178.9738 -178.4389 2.1921 0.8046 -177.4813 -179.4456 2.2685 -179.8145 0.1301 1.0416 -179.0138 176.2917 0.9021 -3.6232 -179.0128 -0.3499 179.957 179.0153 -0.6777 3.9143 178.8196 -177.8152 -2.9099 -179.9656 -0.2657 0.0861 179.786 -120.9916 -1.7575 117.0313 57.9833 177.2174 -63.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 104811 LenC2= 17876 LenP2D= 55546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00293 0.00337 0.00468 0.00753 0.00803 0.00898 0.01007 0.01143 0.01257 0.01317 0.01475 0.01639 0.01722 0.01788 0.01813 0.01904 0.02015 0.02017 0.02048 0.02071 0.02075 0.02084 0.02088 0.02100 0.02111 0.02149 0.02191 0.02359 0.02689 0.03067 0.03409 0.03661 0.04454 0.04589 0.05399 0.05641 0.06323 0.06787 0.06955 0.07530 0.08409 0.08639 0.09529 0.10036 0.10084 0.10196 0.10646 0.10697 0.10873 0.12070 0.15062 0.15511 0.15818 0.15899 0.15943 0.15980 0.15990 0.15995 0.16000 0.16006 0.16014 0.16023 0.16065 0.16115 0.16125 0.16147 0.16287 0.16449 0.16829 0.17158 0.20348 0.20814 0.22004 0.22547 0.22925 0.23540 0.23756 0.23969 0.24704 0.24781 0.24975 0.25011 0.25069 0.25182 0.25269 0.26525 0.26974 0.27291 0.28265 0.29905 0.30625 0.30788 0.31411 0.32023 0.32263 0.32499 0.32658 0.32722 0.33274 0.33458 0.33833 0.33946 0.34033 0.34051 0.34176 0.34199 0.34267 0.34331 0.34381 0.34405 0.34462 0.34569 0.34695 0.34950 0.35091 0.35179 0.35408 0.37773 0.38571 0.39606 0.39738 0.41079 0.41270 0.41813 0.43230 0.43952 0.44569 0.44799 0.44987 0.45228 0.45532 0.45927 0.46567 0.47792 0.49420 0.49782 0.50015 0.51347 0.61537 0.86585 RFO step: Lambda=-2.97729805D-07. 1 2 3 0.00211810 0.00000334 0.00000000 0.00000229 0.00000011 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.67767 2.79771 2.67559 2.80545 2.65501 2.79679 2.65620 1.86991 2.40160 2.79947 2.61872 1.93012 2.94722 2.90165 2.08748 2.93693 2.09164 2.09202 2.87317 2.08850 2.09182 2.70218 2.67023 2.70848 2.66651 2.82492 2.69058 2.68696 2.68983 2.67182 2.07559 2.67317 2.06888 2.65766 2.06536 2.68611 2.66860 2.06667 2.88630 2.08659 2.08581 2.08577 2.09162 2.08883 2.07977 2.08619 2.08036 2.08962 2.09286 2.07973 2.08228 1.99048 1.98938 2.05178 1.93475 2.12568 2.06124 2.09369 1.94390 1.95175 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0.00000 0.00007 -0.00009 0.00013 -0.00003 0.00001 0.00000 0.00007 0.00005 0.00018 0.00030 -0.00027 -0.00014 -0.00002 0.00000 0.00006 0.00007 0.00048 0.00062 0.00046 0.00061 0.00074 0.00059 2.67738 2.79794 2.67569 2.80567 2.65497 2.79686 2.65610 1.86990 2.40152 2.79937 2.61875 1.93009 2.94706 2.90174 2.08749 2.93689 2.09168 2.09204 2.87322 2.08852 2.09183 2.70213 2.67023 2.70843 2.66648 2.82491 2.69057 2.68701 2.68998 2.67181 2.07558 2.67322 2.06888 2.65763 2.06535 2.68611 2.66861 2.06668 2.88621 2.08656 2.08583 2.08582 2.09166 2.08879 2.07971 2.08613 2.08034 2.08959 2.09285 2.07972 2.08223 1.98995 1.98941 2.05190 1.93478 2.12559 2.06137 2.09374 1.94400 1.95195 1.81198 1.97164 1.88929 1.88593 2.00218 1.87971 1.89472 1.92920 1.88591 1.86744 1.98768 1.89802 1.88694 1.92061 1.89769 1.86900 2.12941 2.06263 2.09084 2.08375 2.10336 2.09606 2.10434 2.05602 2.12283 2.11557 2.06526 2.10230 2.08945 2.06489 2.12814 2.10647 2.07865 2.09771 2.12502 2.10434 2.05353 2.12746 2.07383 2.08190 2.10439 2.09478 2.08382 2.04056 2.16279 2.07623 2.14259 2.04364 2.09693 2.07933 2.12204 2.08180 2.13908 2.12976 2.01432 1.98198 1.90363 1.90147 1.90065 1.90307 1.86979 1.92009 1.92659 1.84278 1.93087 1.91521 1.92644 1.92291 1.84019 1.92023 1.92851 1.92843 1.92181 1.91918 1.83155 1.93721 1.91541 1.92224 1.93644 -1.87066 1.31061 1.09419 -1.04158 -3.12364 1.22475 -1.93811 -1.05672 -3.13780 1.07363 2.30646 -0.92739 -1.12048 3.10385 1.01088 -0.02556 3.10896 2.30151 -1.75690 0.27221 -0.91584 1.30894 -2.94514 -0.03496 3.11395 -3.09942 0.04949 1.56994 -0.58590 -2.60209 -0.64413 -2.79997 1.46703 -2.73181 1.39553 -0.62066 -1.02137 2.09347 1.18848 -1.97987 -3.00509 0.10975 -0.80300 -2.95154 1.30806 1.32618 -0.82237 -2.84595 -2.91898 1.21566 -0.80793 1.26640 -1.87120 -2.88061 0.26498 -0.83865 2.30694 -0.03965 3.11273 3.12912 -0.00169 -3.12205 -0.00906 -0.00660 3.10639 -0.02793 3.11057 3.10969 -0.03500 -3.11632 -0.00127 0.02929 -3.13884 -0.82408 2.30650 2.32073 -0.83187 -3.09662 0.00381 0.04184 -3.14092 0.01118 -3.12857 -3.11972 0.02372 -0.02797 3.13475 -3.12896 0.03377 3.14004 0.00573 0.02736 -3.10695 3.06293 0.00882 -0.05287 -3.10697 -0.01214 3.13658 3.12760 -0.00686 0.07533 3.12290 -3.08727 -0.03971 -3.13117 0.00345 0.00354 3.13817 3.12221 -1.03792 0.99761 -0.02665 2.09640 -2.15125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000025 0.009156 0.002118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.749714e-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 R49 R50 R51 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 14 24 18 25 19 26 20 40 22 7 22 32 8 10 27 9 28 29 11 30 31 13 15 12 16 13 14 17 18 20 33 19 34 21 35 19 21 36 23 37 38 39 41 42 43 44 45 46 47 48 49 1.417 1.4805 1.4159 1.4846 1.405 1.48 1.4056 0.9895 1.2709 1.4814 1.3858 1.0214 1.5596 1.5355 1.1046 1.5542 1.1068 1.107 1.5204 1.1052 1.1069 1.4299 1.413 1.4333 1.4111 1.4949 1.4238 1.4219 1.4234 1.4139 1.0984 1.4146 1.0948 1.4064 1.0929 1.4214 1.4122 1.0936 1.5274 1.1042 1.1038 1.1037 1.1068 1.1054 1.1006 1.104 1.1009 1.1058 1.1075 1.1005 1.1019 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 14 18 19 20 7 7 22 6 6 6 8 8 10 7 7 7 9 9 28 8 8 8 11 11 30 7 7 13 9 9 12 11 11 13 10 10 12 1 1 12 10 10 20 11 11 19 13 13 21 2 2 14 3 3 16 4 4 15 17 17 20 5 5 6 22 22 22 37 37 38 1 1 1 41 41 42 2 2 2 44 44 45 3 3 3 47 47 48 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 25 26 40 22 32 32 8 10 27 10 27 27 9 28 29 28 29 29 11 30 31 30 31 31 13 15 15 12 16 16 13 14 14 12 17 17 12 18 18 20 33 33 19 34 34 21 35 35 14 19 19 16 18 18 15 21 21 20 36 36 6 23 23 37 38 39 38 39 39 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.046 113.9831 117.5586 110.853 121.7925 118.1004 119.9598 111.3772 111.8272 103.8156 112.9784 108.2492 108.0625 114.7046 107.6921 108.5688 110.534 108.0575 107.0061 113.8746 108.7491 108.1085 110.0458 108.7375 107.0919 122.0032 118.184 119.7948 119.393 120.5153 120.0913 120.566 117.8081 121.6256 121.208 118.3336 120.4555 119.6935 118.3342 121.9304 120.691 119.0969 120.1918 121.7487 120.5779 117.6568 121.8924 118.8222 119.2853 120.5884 120.0092 119.3917 116.9307 123.8934 118.969 122.7594 117.0922 120.1472 119.1367 121.5844 119.2777 122.5652 122.0223 115.4111 113.5547 109.0663 108.9418 108.8974 109.042 107.1426 110.0215 110.399 105.5807 110.6326 109.7268 110.3629 110.183 105.4435 110.0236 110.4894 110.4799 110.1099 109.9593 104.9478 110.9988 109.7415 110.136 110.9423 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 24 24 14 14 14 25 25 18 18 18 26 26 19 19 19 40 40 22 22 22 32 32 32 7 7 32 32 6 6 6 10 10 10 27 27 27 6 6 8 8 27 27 7 7 7 28 28 28 29 29 29 8 8 30 30 31 31 7 7 15 15 7 7 13 13 9 9 16 16 9 9 12 12 11 11 14 14 11 11 13 13 10 10 12 12 1 1 12 12 10 10 33 33 11 11 34 34 13 13 35 35 2 2 14 14 4 4 15 15 5 5 5 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 14 14 24 24 24 18 18 25 25 25 19 19 26 26 26 20 20 7 7 7 7 7 7 22 22 22 22 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 12 18 41 42 43 14 19 44 45 46 16 18 47 48 49 15 21 8 10 27 8 10 27 5 23 5 23 9 28 29 9 28 29 9 28 29 13 15 13 15 13 15 11 30 31 11 30 31 11 30 31 12 16 12 16 12 16 12 17 12 17 20 33 20 33 13 14 13 14 19 34 19 34 10 17 10 17 1 18 1 18 21 35 21 35 2 19 2 19 4 21 4 21 3 18 3 18 20 36 20 36 3 16 3 16 17 36 17 36 37 38 39 37 38 -107.3328 74.9773 62.733 -59.6545 -178.9362 70.362 -110.8307 -60.5066 -179.7457 61.5472 132.0248 -53.2686 -64.2587 177.7782 57.8616 -1.4455 178.1451 131.7931 -100.7344 15.5255 -52.6243 74.8482 -168.8919 -2.0377 178.3889 -177.5399 2.8868 89.9789 -33.5267 -149.0584 -36.8675 -160.3731 84.0952 -156.4997 79.9947 -35.537 -58.5081 119.9472 68.0995 -113.4452 -172.161 6.2944 -46.0549 -169.154 74.8982 75.9188 -47.1803 -163.1281 -167.2981 69.6028 -46.345 72.5695 -107.1949 -165.0414 15.1942 -48.0318 132.2038 -2.2898 178.3248 179.2792 -0.1063 -178.8629 -0.5011 -0.3723 177.9895 -1.5771 178.2154 178.1883 -2.0192 -178.5615 -0.0783 1.6758 -179.841 -47.2226 132.1499 132.993 -47.6345 -177.3583 0.2458 2.4319 -179.964 0.6473 -179.2437 -178.7429 1.366 -1.6406 179.5448 -179.276 1.9094 179.9074 0.3289 1.5634 -178.015 175.4891 0.5107 -3.0366 -178.015 -0.6963 179.7132 179.1942 -0.3962 4.3061 178.9116 -176.8723 -2.2668 -179.4021 0.1979 0.1996 179.7997 178.862 -59.5038 57.1327 -1.5621 120.0721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:23,26,25,24,9,21,17,8,16,15,22,11,20,13,10,7,19,12,18,14,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s10;s11;s13;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919239 0.000000 4.938813 2.912513 0.000000 6.003007 8.794746 9.820504 0.000000 6.324878 7.805735 7.896159 6.277924 0.000000 4.342881 5.679500 5.784189 5.830494 2.280536 0.000000 4.707771 6.343200 6.263931 4.928386 2.799580 1.486190 0.000000 5.354181 6.462806 5.711813 5.931111 3.859037 2.496349 1.546679 0.000000 4.840848 5.716379 4.845025 6.144623 5.216461 3.415298 2.606467 1.532955 0.000000 3.901479 6.071845 6.499577 3.692197 3.859697 2.455904 1.522498 2.566983 2.899828 0.000000 3.629351 4.213589 3.634347 6.466957 5.435692 3.259514 3.028068 2.514940 1.502975 3.084363 0.000000 2.327618 3.731653 4.192582 5.631485 5.303856 3.093452 3.011018 3.196157 2.514894 2.519062 1.409172 0.000000 2.719389 4.951103 5.667188 4.157500 4.936046 3.078642 2.576043 3.219543 2.887416 1.409422 2.499779 1.475618 0.000000 1.367450 2.430879 3.728231 6.463924 6.058707 3.853465 4.187269 4.486705 3.813384 3.685887 2.436288 1.419945 2.520336 0.000000 4.803881 7.272938 7.877816 2.431777 4.220912 3.500135 2.496651 3.592966 4.044422 1.402379 4.425401 3.797534 2.434337 4.867722 0.000000 4.173115 3.720225 2.336937 7.845559 6.231543 4.068510 4.164275 3.471108 2.511468 4.427775 1.399164 2.441450 3.788386 2.811735 5.796538 0.000000 2.743236 5.329507 6.485631 3.619028 6.057832 4.377961 3.856245 4.527825 4.037067 2.435811 3.629582 2.485959 1.410905 3.058705 2.803259 4.823464 0.000000 2.478241 1.393552 2.470566 7.855152 6.821708 4.595746 5.099092 5.107945 4.322965 4.887360 2.820097 2.460210 3.815153 1.412021 6.160478 2.444165 4.412850 0.000000 3.727008 2.441217 1.379234 8.449048 6.865747 4.655316 5.061792 4.668752 3.798168 5.165779 2.422762 2.818465 4.293995 2.432065 6.531664 1.399436 5.135526 1.411790 0.000000 4.787334 7.500639 8.448748 1.375260 5.487763 4.665880 3.788036 4.780055 4.903581 2.413604 5.115666 4.258841 2.783885 5.133074 1.398890 6.485526 2.395090 6.511911 7.077016 0.000000 3.915708 6.655861 7.858651 2.348808 6.312523 5.050909 4.349395 5.189304 4.927996 2.828005 4.820741 3.774640 2.441933 4.406166 2.454803 6.100666 1.389434 5.783513 6.501322 1.404801 0.000000 5.342061 6.634563 6.819551 6.392746 1.221036 1.397355 2.508626 3.566489 4.713556 3.517014 4.630285 4.435618 4.311057 5.027581 4.216102 5.313877 5.495276 5.704623 5.799295 5.410251 5.981901 0.000000 5.481319 6.365733 6.753807 7.507441 2.408735 2.448158 3.843861 4.777870 5.735169 4.688207 5.325112 5.046026 5.182843 5.248632 5.460633 5.725323 6.292830 5.698534 5.889947 6.510128 6.899621 1.503664 0.000000 1.452349 2.628208 5.284228 7.130384 7.256625 5.395748 5.992480 6.672166 6.181155 5.273525 4.860961 3.678857 4.158649 2.433287 6.112327 5.120038 4.056598 2.918249 4.321609 6.015213 5.091529 6.204833 6.018794 0.000000 3.770690 1.459251 3.243829 9.497727 9.124419 6.931637 7.414152 7.384480 6.400505 7.008813 4.947547 4.563904 5.756548 3.355698 8.164011 4.361106 5.910789 2.369784 3.106460 8.237270 7.229693 7.981211 7.798853 3.412368 0.000000 5.378782 2.902393 1.453928 10.666332 8.226635 6.257571 7.018454 6.651229 6.005483 7.329051 4.736910 5.085978 6.534919 4.364779 8.705968 3.533659 7.352113 3.016087 2.411585 9.298791 8.718136 7.081339 6.701094 5.387796 3.386517 0.000000 5.682106 7.430549 7.332559 4.841073 2.289552 2.112529 1.133838 2.169349 3.481235 2.175869 4.123797 4.119201 3.486111 5.277188 2.540315 5.233071 4.609752 6.213356 6.166042 3.938238 4.811662 2.531953 4.024916 6.935360 8.531295 8.047227 0.000000 5.794882 6.491686 5.428980 6.933194 3.754337 2.530594 2.177185 1.110323 2.172660 3.460445 2.853736 3.713343 4.036108 4.816411 4.539159 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3.739272 2.457280 1.404971 8.618647 6.922075 4.641593 5.102981 4.797933 3.857806 5.244897 2.468350 2.874475 4.369239 2.456104 6.622655 1.414583 5.245032 1.421429 0.000000 5.043590 7.624725 8.614419 1.405601 5.204106 4.763841 3.844405 4.813663 5.006994 2.456639 5.217345 4.339993 2.845322 5.228488 1.413866 6.594401 2.430238 6.622735 7.214451 0.000000 4.129254 6.766873 8.006683 2.403723 6.000040 5.120543 4.378749 5.217035 5.012639 2.844319 4.906999 3.834670 2.472367 4.486148 2.449223 6.194184 1.406374 5.881582 6.624802 1.412160 0.000000 5.324925 6.527007 6.826002 6.323080 1.270873 1.385766 2.505604 3.674891 4.735078 3.433120 4.576857 4.327862 4.196288 4.890701 4.141913 5.275194 5.354229 5.593515 5.751049 5.321296 5.845785 0.000000 5.480756 6.224847 6.659946 7.562439 2.450813 2.463670 3.863068 4.861202 5.721279 4.686743 5.242833 4.960100 5.137932 5.127239 5.488998 5.615388 6.241122 5.555652 5.769889 6.538385 6.874907 1.527365 0.000000 1.480485 3.154413 5.490470 6.764202 5.865958 4.530463 5.246369 6.167839 5.895356 4.670704 4.651580 3.432554 3.777715 2.430881 5.503765 5.024940 3.935747 3.128368 4.420683 5.611249 4.909258 4.951162 4.775941 0.000000 3.086131 1.484579 3.834929 9.167456 8.807436 6.819137 7.305773 7.499524 6.508863 6.798792 5.040779 4.427323 5.494857 3.122743 7.885151 4.644573 5.549193 2.432568 3.463575 7.907573 6.841289 7.698357 7.513392 3.704655 0.000000 5.397236 2.968255 1.479998 10.876717 8.333004 6.277525 7.098150 6.831086 6.110265 7.452096 4.830339 5.194818 6.659963 4.452205 8.838191 3.603147 7.512805 3.093532 2.467466 9.479765 8.890696 7.072763 6.581948 5.590928 4.060831 0.000000 5.828970 7.420766 7.380135 4.895009 2.331152 2.048510 1.104647 2.175221 3.512712 2.151693 4.110028 4.093499 3.470449 5.243069 2.555936 5.226388 4.596118 6.188971 6.172051 3.967482 4.809490 2.496057 4.006082 6.037375 8.355014 8.077385 0.000000 6.090935 6.723545 5.702258 6.963219 4.091188 2.554124 2.169487 1.106847 2.201655 3.485049 2.974608 3.848853 4.123102 4.978464 4.533798 3.581772 5.498720 5.389555 4.785687 5.810761 6.220275 3.559882 4.556077 6.523947 7.781979 6.517790 2.618058 0.000000 6.478333 7.628604 6.859675 5.856770 4.532175 3.391234 2.181174 1.107048 2.169696 3.017017 3.494193 4.155172 3.895297 5.524580 3.662400 4.506752 5.041238 6.234223 5.800696 4.866880 5.456022 4.377002 5.690561 7.113837 8.458945 7.865277 2.347107 1.779724 0.000000 5.865236 6.237891 4.878018 7.257416 6.183514 4.216597 3.546145 2.177388 1.105188 4.032480 2.164499 3.452026 4.012951 4.599178 5.137621 2.638515 5.121617 4.849183 4.044303 6.033114 6.030227 5.528400 6.431733 6.781944 6.964013 6.118166 4.329939 2.444202 2.551311 0.000000 5.084596 6.212828 5.660185 5.605416 5.830027 4.013446 2.973269 2.170288 1.106941 2.799563 2.149014 2.749740 2.722104 4.101703 3.716481 3.318084 3.609287 4.827476 4.518040 4.402459 4.361830 5.330729 6.436699 6.125766 6.728064 6.898578 3.768935 3.081620 2.389474 1.779290 0.000000 3.984205 4.776006 4.819983 6.532515 3.237264 1.021376 2.159440 2.781766 3.228533 2.930932 2.650281 2.587626 3.085366 3.140905 4.191662 3.210386 4.416657 3.671430 3.687043 5.248024 5.345994 2.092181 2.599355 4.012323 5.958021 5.262875 2.969094 2.724289 3.824911 3.990707 3.981385 0.000000 6.007413 8.238826 8.728461 2.736872 3.636044 3.771306 2.701222 3.766888 4.612618 2.170820 5.185386 4.716537 3.450302 5.835143 1.098353 6.533292 3.904959 7.086066 7.383203 2.183418 3.444953 4.093575 5.540485 6.335327 8.866696 9.526728 2.255602 4.593592 3.623247 5.559592 4.308025 4.581451 0.000000 5.316310 4.607059 2.575343 8.732648 6.835217 4.584609 4.673525 3.746538 2.764517 5.186875 2.182066 3.461479 4.722375 3.900106 6.544189 1.094804 5.831358 3.422816 2.153454 7.368817 7.065593 5.818934 6.168192 6.089192 5.502866 3.799860 5.639151 3.553997 4.565066 2.408458 3.625219 3.858029 7.116204 0.000000 2.506257 4.901309 6.339212 4.564160 6.682878 5.151222 4.760017 5.316679 4.605998 3.437236 3.941281 2.726790 2.171320 2.891195 3.899898 4.931299 1.092942 4.150568 5.040120 3.419198 2.162445 6.111764 6.823636 3.730029 4.775043 7.227358 5.573260 6.187663 5.864559 5.521683 4.127682 4.948733 4.997737 5.904622 0.000000 4.636597 7.307514 8.745811 2.604185 6.985948 6.182850 5.471916 6.280605 5.984890 3.937838 5.830641 4.718443 3.468390 5.193015 3.434738 7.062211 2.187478 6.556652 7.394710 2.168129 1.093637 6.861447 7.830757 5.422692 7.181732 9.625359 5.874313 7.296022 6.481363 6.962807 5.261690 6.374247 4.340822 7.952236 2.513893 0.000000 4.921117 5.270602 5.671425 7.953846 3.368844 2.574615 4.055312 4.857301 5.452506 4.812128 4.736571 4.500227 4.980518 4.463644 5.820653 4.890270 6.104385 4.676732 4.867564 6.807311 6.936795 2.213586 1.104175 4.237670 6.621980 5.506612 4.466595 4.514455 5.818725 6.102628 6.240122 2.258785 6.048544 5.466163 6.539129 7.879570 0.000000 6.539560 7.060956 7.202996 8.401217 2.769701 3.182263 4.503114 5.332738 6.323390 5.530599 5.974893 5.879140 6.097166 6.097515 6.292946 6.238337 7.258957 6.402106 6.449156 7.429024 7.864935 2.156974 1.103762 5.832405 8.412900 7.036884 4.489375 4.836898 6.083907 6.915519 7.115125 3.369657 6.203219 6.640022 7.871408 8.842997 1.796367 0.000000 5.524664 6.487471 7.338811 7.502922 2.753385 3.200470 4.503157 5.690695 6.511331 5.061113 5.954458 5.434984 5.460667 5.452774 5.687330 6.394205 6.378331 5.978153 6.414181 6.581771 6.898536 2.155353 1.103742 4.594346 7.691134 7.178997 4.582010 5.517928 6.488383 7.309350 7.121647 3.376340 5.748471 7.050755 6.934267 7.769049 1.797970 1.776150 0.000000 6.928204 9.531028 10.448231 0.989515 5.645305 5.937470 4.953911 5.943981 6.467570 3.940854 6.936425 6.198678 4.719064 7.137641 2.536843 8.333861 4.412377 8.522447 9.054213 1.986220 3.244099 6.175680 7.485173 7.305760 9.862947 11.285343 4.627876 6.875200 5.713608 7.420709 5.865021 6.643978 2.374769 9.016308 5.367272 3.575576 7.994316 8.230486 7.441913 0.000000 2.130489 3.897600 5.822934 6.272151 4.801451 3.685567 4.499222 5.591363 5.588649 4.057932 4.512687 3.339691 3.473816 2.731465 4.850313 5.041358 3.860008 3.584051 4.675243 5.136275 4.701440 3.937313 3.809343 1.106836 4.662490 5.936249 5.179297 5.912841 6.514729 6.531751 5.874806 3.324294 5.563006 6.063068 3.965384 5.353631 3.434048 4.892026 3.583850 6.691836 0.000000 2.134120 2.537041 4.984416 7.828569 6.341410 4.914966 5.816107 6.602031 6.282934 5.459435 4.917624 3.912836 4.572591 2.713320 6.421550 4.983305 4.881158 2.876636 4.131771 6.639003 5.948558 5.301793 4.848800 1.105364 3.296514 4.835594 6.645068 6.803168 7.621538 7.057513 6.655985 4.234880 7.216041 5.990924 4.606900 6.479915 4.118544 5.816099 4.719160 8.342210 1.819106 0.000000 2.068419 3.889267 6.451878 6.783803 6.504645 5.415429 6.041755 7.058772 6.790622 5.286665 5.600921 4.291368 4.391476 3.328689 5.903962 6.041991 4.220404 4.060270 5.416009 5.778426 4.987346 5.721997 5.553587 1.100564 4.112335 6.519018 6.756611 7.491034 7.944561 7.715778 6.901076 5.006508 6.748780 7.120571 3.917784 5.302227 5.126200 6.614104 5.194319 7.387721 1.805177 1.810990 0.000000 2.434663 2.133924 4.611286 8.330525 8.539454 6.656446 7.026739 7.363511 6.408821 6.313210 5.007544 4.137322 4.956395 2.868756 7.267440 4.920987 4.778127 2.717648 3.947570 7.133851 5.988494 7.521863 7.467254 3.218532 1.103964 4.974068 8.042207 7.784040 8.269822 6.995739 6.479028 5.903389 8.289504 5.880757 3.921977 6.232893 6.687496 8.446663 7.554642 9.076134 4.231502 3.117360 3.441908 0.000000 3.864225 2.070341 4.454166 10.038246 9.522996 7.629487 8.233657 8.488589 7.554055 7.753536 6.064856 5.438228 6.475961 4.076456 8.816506 5.589445 6.491457 3.329041 4.310116 8.812398 7.734264 8.396425 8.046606 4.167425 1.100877 4.353835 9.259939 8.715098 9.475406 7.998376 7.810122 6.752801 9.785977 6.403268 5.699935 8.017712 7.122547 8.916110 8.139978 10.741159 5.180123 3.576963 4.420062 1.811485 0.000000 3.777662 2.133290 3.566691 9.527553 9.365177 7.246094 7.592870 7.572683 6.411611 7.106592 5.016308 4.636761 5.778397 3.532580 8.224281 4.491971 5.843599 2.723874 3.384012 8.252418 7.163245 8.253737 8.174553 4.631258 1.105779 4.045499 8.677766 7.861659 8.480861 6.723559 6.591476 6.371228 9.218140 5.220427 5.035606 7.496180 7.269857 9.040630 8.462446 10.234866 5.522565 4.295210 5.091162 1.815408 1.808802 0.000000 5.618952 3.513754 2.129778 10.807807 7.676958 5.759411 6.720065 6.502987 6.021205 7.265004 4.837030 5.252741 6.658394 4.645447 8.651670 3.683228 7.652386 3.453661 2.792701 9.422184 8.981426 6.419525 5.815101 5.621279 4.811641 1.107495 7.618762 6.051387 7.551439 6.051103 6.918933 4.774695 9.239030 3.822322 7.512317 9.794151 4.744743 6.152535 6.465933 11.130171 5.774147 4.865885 6.608685 5.621197 5.118970 4.946285 0.000000 6.407513 3.850917 2.059576 11.892128 9.337485 7.282342 8.062394 7.668016 6.887147 8.452380 5.691039 6.170876 7.654501 5.462643 9.847787 4.370057 8.489385 4.074235 3.340017 10.490633 9.879606 8.082785 7.572202 6.641017 4.726532 1.100543 9.036522 7.301580 8.661873 6.754057 7.675702 6.278007 10.531271 4.357046 8.161400 10.595546 6.498343 7.949978 8.195104 12.306174 7.025402 5.855302 7.533964 5.726266 4.899692 4.543167 1.805862 0.000000 4.906090 2.249111 2.138539 10.759446 8.460932 6.468954 7.345296 7.280104 6.556348 7.528145 5.148501 5.213448 6.623624 4.212928 8.864543 4.096213 7.327431 2.850386 2.760695 9.385088 8.697094 7.196489 6.623239 4.982714 3.298868 1.101893 8.336934 7.075534 8.344971 6.716900 7.254241 5.451390 9.614401 4.528384 6.943663 9.354255 5.533560 7.179154 7.065323 11.226420 5.472673 4.125129 5.811316 4.251740 3.416611 3.480499 1.811330 1.814457 0.000000 0.2844444 0.1493662 0.1303708 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= 295 295 295 296 296 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 20503 NPrTT= 104811 LenC2= 17903 LenP2D= 55592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.23D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 294 294 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.77732673309 -1204.81417764126 -0.036850908169 -1205.08366740710 -0.269489765837 -1205.08864415258 -0.004976745481 -1205.19767686156 -0.109032708974 -1205.21185529785 -0.014178436297 -1205.21358875675 -0.001733458896 -1205.21399163407 -0.000402877326 -1205.21402072361 -0.000029089536 -1205.21402829959 -0.000007575983 -1205.21403363800 -0.000005338409 -1205.21403028583 0.000003352168 -1205.21403545326 -0.000005167422 -1205.21403556176 -0.000000108500 -1205.21403556545 -0.000000003688 -1205.21403556573 -0.000000000281 -1205.21403556569 0.000000000033 -1205.21403556562 0.000000000069 -1205.21403557 18 1.200761184980e+03 -7.720768916526e+03 2.861866861185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. -1.81384429e+00 -6.70570398e-01 -4.52896615e-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 8 8 8 8 8 7 6 6 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 1 0.001880776 -0.004765426 -0.008168270 -0.007353643 0.002449158 -0.007287379 -0.010321942 -0.006685119 0.004901542 0.025156665 -0.007167268 -0.001860732 0.062677814 0.030699842 0.010548576 0.009076582 0.004519052 0.000078437 0.004116621 0.008718486 -0.004294324 0.005540597 0.010739635 0.012595460 0.002013163 -0.006202926 0.011529552 0.007750060 0.009881127 0.005024004 -0.000957768 0.002436416 0.008182863 -0.002308318 0.003063976 0.002215645 -0.006626576 -0.004360008 -0.001135748 0.005422972 0.007550688 0.014072754 -0.003895453 -0.004309828 -0.000392107 0.002843014 -0.001317672 -0.000238034 -0.004938062 -0.005877945 -0.000773045 0.009440945 0.007146648 0.003585736 0.010028541 0.002289083 0.010071522 -0.000909643 -0.003991746 -0.000774813 -0.000087021 -0.000533000 0.000212024 -0.051881864 -0.032534785 0.001687191 -0.003619484 0.008827363 -0.014151674 0.010817715 -0.002381282 -0.009383973 -0.006046952 0.003178605 -0.008448602 -0.011103919 0.000822085 0.003419093 -0.017180510 -0.006891646 -0.006200593 0.001670181 -0.001804506 -0.002417921 -0.000307817 -0.001261892 0.000737448 -0.000504697 0.000998325 -0.003159997 -0.000042078 0.003125627 -0.002796073 -0.004797146 -0.000633651 -0.003067567 0.004937694 0.005110147 0.000802054 -0.002002811 0.001299860 0.002425134 0.000600157 0.000182258 0.000941354 0.002277286 -0.003530936 -0.000517313 -0.005095925 -0.000262262 0.003215598 0.001552340 -0.000557689 0.001902643 -0.001218988 -0.005200389 -0.001646366 0.000247035 0.000079706 0.000073888 -0.001795107 0.000124178 -0.004494466 -0.005169255 -0.005426694 -0.004816479 -0.002770314 -0.003591268 -0.006883699 0.002299754 -0.008657817 0.002687056 -0.006982828 -0.007363733 0.000511460 -0.004835183 -0.001369265 0.005478233 -0.000484874 0.008041266 -0.004677038 -0.006106259 0.004698235 -0.005328391 -0.001005472 0.000696987 -0.003984663 0.062677814 0.009612352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1205.23823443633 -1205.23829195470 -0.000057518372 -1205.23829026469 0.000001690010 -1205.23829319626 -0.000002931571 -1205.23825747425 0.000035722008 -1205.23826087123 -0.000003396971 -1205.23825780883 0.000003062396 -1205.23826151384 -0.000003705012 -1205.23826164946 -0.000000135617 -1205.23826165085 -0.000000001389 -1205.23826165103 -0.000000000185 -1205.23826165095 0.000000000081 -1205.23826165103 -0.000000000078 -1205.23826165 13 1.199446915703e+03 -7.686825395921e+03 2.845603975553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 V V V V V -18.792557 -18.788853 -18.785130 -18.783376 -18.722717 -14.020215 -9.995657 -9.968507 -9.967490 -9.966866 -9.965507 -9.944465 -9.944061 -9.943400 -9.940031 -9.922329 -9.921028 -9.918766 -9.913281 -9.907744 -9.906493 -9.905284 -9.903932 -9.903885 -9.901020 -9.900183 -0.973415 -0.969877 -0.957517 -0.944912 -0.936132 -0.842247 -0.794622 -0.773670 -0.731839 -0.707615 -0.699575 -0.675593 -0.670569 -0.662635 -0.646305 -0.626465 -0.620373 -0.603464 -0.570605 -0.568047 -0.541104 -0.534299 -0.524273 -0.515285 -0.489302 -0.474672 -0.467361 -0.455721 -0.444157 -0.434915 -0.429376 -0.422586 -0.420226 -0.412361 -0.405413 -0.400813 -0.398943 -0.394883 -0.389768 -0.385859 -0.381112 -0.379377 -0.376616 -0.371470 -0.368546 -0.355096 -0.352694 -0.338800 -0.335452 -0.331781 -0.326340 -0.323939 -0.313929 -0.308430 -0.306254 -0.300653 -0.297390 -0.290583 -0.286631 -0.273566 -0.253395 -0.242011 -0.228601 -0.221785 -0.215445 -0.208753 -0.204461 -0.195041 -0.183993 -0.054956 -0.044098 -0.038026 -0.016222 -0.009325 0.017631 0.033124 0.048042 0.054138 0.056734 0.073880 0.085000 0.095603 0.097213 0.101794 0.107466 0.110188 0.114754 0.119076 0.127384 0.128119 0.128864 0.136577 0.143235 0.146156 0.151410 0.153895 0.157326 0.158771 0.162594 0.169386 0.170233 0.172862 0.177078 0.179821 0.181614 0.186750 0.188928 0.193236 0.197232 0.199008 0.201955 0.206035 0.216720 0.223386 0.225210 0.228726 0.238939 0.241598 0.249203 0.256657 0.259715 0.265893 0.267716 0.275144 0.279541 0.281623 0.290871 0.292512 0.298872 0.303529 0.308435 0.314913 0.316918 0.322238 0.325887 0.332490 0.336747 0.340708 0.348608 0.359331 0.366086 0.369200 0.374442 0.376751 0.387142 0.388938 0.394439 0.399144 0.406924 0.407559 0.414744 0.420375 0.422188 0.424827 0.437238 0.442634 0.451509 0.452212 0.465072 0.465674 0.472062 0.484500 0.485515 0.493122 0.507692 0.517444 0.528883 0.533247 0.540137 0.553428 0.564320 0.577101 0.578913 0.592007 0.599162 0.603763 0.613377 0.617034 0.628029 0.637834 0.647713 0.655904 0.665884 0.686589 0.695537 0.712925 0.721220 0.734139 0.748130 0.756267 0.774699 0.788070 0.795644 0.800244 0.817870 0.827596 0.842101 0.857528 0.864917 0.866831 0.874632 0.896995 0.902131 0.904164 0.911434 0.926451 0.930649 0.943395 0.954023 0.962950 0.965866 0.981021 0.985778 0.993879 1.011042 1.020762 1.035112 1.044674 1.053960 1.057939 1.069830 1.075781 1.090842 1.101509 1.110778 1.118792 1.121452 1.128398 1.132896 1.145104 1.151108 1.166513 1.175620 1.181396 1.193710 1.196976 1.214743 1.224792 1.229255 1.239500 1.257848 1.276314 1.280849 1.296784 1.340278 1.386716 1.455291 1.472503 1.535373 1.693276 1.719265 1.729466 1.758637 1.798693 22.279577 22.409841 22.441712 22.521258 22.525628 22.531029 22.541418 22.590263 22.603527 22.607892 22.619223 22.629111 22.655945 22.697096 22.697467 22.707184 22.722809 22.739955 22.803904 22.821069 31.498415 41.520761 41.542579 41.559072 41.561106 41.584952 29.116919 29.117554 29.117264 29.117200 29.117951 22.045223 15.959059 15.955393 15.956781 15.954340 15.954443 15.958489 15.958405 15.957736 15.958417 15.953959 15.952359 15.953781 15.953180 15.952985 15.953024 15.957351 15.954014 15.956258 15.954261 15.955352 2.402471 2.583447 2.533054 2.650527 2.436761 2.021312 1.591981 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13232 0.85941 0.93751 0.92806 1.35241 1.12609 0.95019 0.46718 0.39069 0.16007 1.13232 0.85943 0.93722 0.92173 1.19930 1.02812 1.20103 0.37298 0.24530 0.41141 1.13232 0.85941 0.94220 0.90570 1.01807 1.27166 1.13888 0.22644 0.43393 0.35505 1.13231 0.85944 0.94879 0.89895 0.98042 1.16037 1.31282 0.22661 0.38474 0.53031 1.13251 0.85922 0.97112 0.86045 1.03621 1.10822 1.23525 0.23198 0.40409 0.44154 1.15920 0.83109 0.82791 0.70919 0.98415 1.10200 1.01522 0.15731 0.37989 0.21028 1.17431 0.81394 0.72095 0.72177 0.90915 0.87897 0.81793 0.18775 0.07846 0.04239 1.17433 0.81415 0.72674 0.63323 0.88828 0.89287 0.86718 0.15382 0.17398 0.11020 1.17423 0.81413 0.71865 0.70534 0.89053 0.90417 0.88825 0.18752 0.18091 0.17153 1.17440 0.81374 0.75331 0.43835 0.91600 0.89256 0.76978 -0.19807 -0.22721 0.19785 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0.89675 0.93152 0.90641 0.17979 0.23674 0.20140 1.17438 0.81427 0.74696 0.69700 0.97600 0.92804 0.71951 0.18936 0.19426 0.08621 1.17439 0.81429 0.74716 0.69643 0.96371 0.68919 0.96956 0.19137 0.07001 0.20694 1.17437 0.81430 0.74810 0.69314 0.88058 0.92423 0.82199 0.16613 0.17097 0.12998 0.51110 0.21754 0.51192 0.25744 0.51398 0.26303 0.51511 0.25810 0.51067 0.24949 0.49258 0.17770 0.51294 0.24775 0.51182 0.22151 0.51497 0.22177 0.51139 0.23619 0.51085 0.27676 0.50419 0.24291 0.50432 0.24525 0.48422 0.15909 0.51242 0.26047 0.51014 0.24421 0.51397 0.25344 0.50910 0.23349 0.51422 0.26000 0.51238 0.25803 0.51302 0.27623 0.51402 0.25534 0.50757 0.22798 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N C C 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 H -0.303936 -0.308843 -0.283665 -0.434755 -0.280599 -0.376250 -0.345607 -0.434787 -0.635259 0.469292 0.450230 0.076853 0.231224 0.070693 -0.655210 -0.661240 -0.335277 0.014747 0.224938 0.301513 -0.397877 0.226103 -0.778796 -0.525996 -0.523037 -0.523792 0.271357 0.230640 0.222988 0.226786 0.239832 0.329723 0.239306 0.266669 0.263257 0.252422 0.212382 0.252898 0.250433 0.356686 0.227107 0.245653 0.232580 0.257414 0.225776 0.229585 0.210752 0.230636 0.264450 0.00000 -1.27313163e+00 5.75362343e-02 -1.21373969e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2360 0.1462 -0.3085 3.2539 -148.6597 -155.8116 -147.6338 -2.6180 15.6354 6.6503 2.0420 -5.1099 3.0679 -2.6180 15.6354 6.6503 19.6085 -72.9969 -32.3503 -84.4218 -29.5717 -3.6695 4.8039 -10.1586 -2.8079 21.5738 -6092.9931 -3080.9193 -1791.1247 43.1640 191.5337 -22.2989 12.3204 -57.8501 26.8907 -1848.6870 -1582.5345 -813.5942 97.1092 56.8440 16.3456 0 -1205.2382617 3.638E-9 3.005E-5 1.5181855,-3.7990868,2.2809013,-1.9464406,11.6245496,4.9443067 C01 [X(C20H23N1O5)] -1.2731316 0.0575362 -0.121374 @ -0.000102441 0.000042526 0.000124751 -0.000011589 0.000033052 -0.000079259 -0.000019068 -0.000009743 0.000053679 -0.000035444 0.000012630 0.000005864 -0.000052592 0.000001779 0.000016043 0.000000243 -0.000042175 0.000014129 -0.000026648 0.000041856 -0.000011058 -0.000009446 -0.000034716 -0.000028708 0.000018767 0.000016816 -0.000005534 0.000002049 -0.000031353 0.000006172 -0.000013409 -0.000011501 -0.000031781 -0.000003973 0.000012502 0.000061637 0.000007022 0.000035620 -0.000006307 0.000068153 -0.000126735 -0.000132230 -0.000000793 0.000002906 -0.000002774 -0.000013706 0.000002120 0.000002482 0.000021393 -0.000025011 0.000005204 -0.000012042 0.000030560 0.000079781 0.000033579 -0.000008652 -0.000040478 0.000027070 0.000001606 -0.000005919 -0.000009860 0.000002047 -0.000002517 0.000048532 0.000017487 -0.000036159 0.000006481 -0.000005142 0.000029222 -0.000015068 0.000020817 -0.000064882 0.000037581 -0.000064170 0.000032897 -0.000004469 0.000020104 -0.000048169 0.000011281 0.000006100 0.000007571 0.000005577 0.000004665 0.000012639 0.000007640 -0.000000458 -0.000000725 -0.000002966 -0.000004964 0.000002809 -0.000008119 -0.000006227 0.000003572 0.000007324 0.000018843 0.000002643 -0.000002823 -0.000002675 -0.000003037 0.000011715 -0.000002601 0.000001629 0.000011160 0.000004792 0.000003308 0.000002172 0.000002868 -0.000003519 0.000004685 0.000006069 0.000003560 0.000004782 0.000000918 -0.000006670 -0.000010305 0.000001450 -0.000003462 0.000001735 -0.000000844 -0.000006093 0.000003427 0.000008885 0.000015396 0.000003795 0.000005552 0.000021912 -0.000008915 0.000007535 0.000009046 0.000006785 0.000021874 -0.000017429 0.000004929 0.000003530 -0.000002195 -0.000004258 0.000010092 -0.000011893 -0.000000080 -0.000012441 0.000003456 0.000005967 0.000000418 0.000014400 0.000004171 -0.000008610 0.000016996 334.21769999999975 AuxInfo=1/0/N:23,26,25,24,9,21,17,8,16,15,22,11,20,13,10,7,19,12,18,14,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s10;s11;s13;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000242436 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H23NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:23,26,25,24,9,21,17,8,16,15,22,11,20,13,10,7,19,12,18,14,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s10;s11;s13;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5601.inp" -scrdir="/scratch/" chk=000242436-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 000242436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 16 16 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000065 0.113749 0.024646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.135954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2436.5362130147 306 716 306 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:23,26,25,24,9,21,17,8,16,15,22,11,20,13,10,7,19,12,18,14,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s10;s11;s13;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.816753 0.000000 4.931956 2.915036 0.000000 6.288507 8.952834 10.018488 0.000000 6.231944 7.704388 8.034337 5.975267 0.000000 4.541522 5.705766 5.800684 5.950224 2.330526 0.000000 4.904310 6.388619 6.343889 5.005019 2.856797 1.481416 0.000000 5.584564 6.593690 5.887904 5.974895 4.110724 2.512224 1.559599 0.000000 5.005739 5.781565 4.944183 6.275272 5.378372 3.384195 2.621794 1.554156 0.000000 4.125305 6.146040 6.611751 3.759154 3.709053 2.498764 1.535489 2.580662 2.947264 0.000000 3.748095 4.261659 3.715998 6.598799 5.486955 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5.246369 6.167839 5.895355 4.670704 4.651580 3.432554 3.777714 2.430881 5.503765 5.024940 3.935747 3.128368 4.420683 5.611249 4.909257 4.951163 4.775941 0.000000 3.086130 1.484579 3.834930 9.167456 8.807435 6.819136 7.305772 7.499524 6.508863 6.798792 5.040779 4.427322 5.494857 3.122743 7.885150 4.644573 5.549192 2.432568 3.463575 7.907573 6.841288 7.698357 7.513392 3.704655 0.000000 5.397237 2.968255 1.479999 10.876717 8.333004 6.277526 7.098149 6.831087 6.110265 7.452096 4.830340 5.194818 6.659963 4.452206 8.838191 3.603147 7.512805 3.093533 2.467466 9.479766 8.890696 7.072764 6.581948 5.590928 4.060831 0.000000 5.828970 7.420766 7.380135 4.895008 2.331151 2.048510 1.104647 2.175222 3.512713 2.151693 4.110028 4.093499 3.470448 5.243069 2.555936 5.226388 4.596117 6.188971 6.172051 3.967482 4.809490 2.496056 4.006082 6.037374 8.355014 8.077386 0.000000 6.090934 6.723545 5.702258 6.963219 4.091187 2.554124 2.169486 1.106846 2.201654 3.485048 2.974608 3.848854 4.123102 4.978464 4.533798 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3.228533 2.930932 2.650281 2.587626 3.085366 3.140906 4.191662 3.210386 4.416656 3.671430 3.687043 5.248025 5.345994 2.092181 2.599355 4.012323 5.958021 5.262876 2.969094 2.724288 3.824911 3.990707 3.981385 0.000000 6.007413 8.238826 8.728461 2.736873 3.636043 3.771305 2.701222 3.766887 4.612618 2.170819 5.185386 4.716537 3.450301 5.835143 1.098352 6.533292 3.904960 7.086066 7.383203 2.183418 3.444953 4.093574 5.540485 6.335326 8.866696 9.526728 2.255602 4.593591 3.623247 5.559593 4.308024 4.581451 0.000000 5.316309 4.607058 2.575343 8.732648 6.835216 4.584609 4.673525 3.746538 2.764516 5.186874 2.182066 3.461479 4.722375 3.900106 6.544189 1.094803 5.831357 3.422816 2.153455 7.368817 7.065592 5.818935 6.168192 6.089192 5.502866 3.799861 5.639151 3.553997 4.565066 2.408457 3.625218 3.858029 7.116204 0.000000 2.506258 4.901310 6.339212 4.564160 6.682878 5.151222 4.760017 5.316680 4.605998 3.437237 3.941282 2.726790 2.171320 2.891195 3.899899 4.931299 1.092942 4.150568 5.040120 3.419198 2.162444 6.111764 6.823636 3.730029 4.775043 7.227358 5.573260 6.187662 5.864559 5.521683 4.127681 4.948733 4.997737 5.904622 0.000000 4.636597 7.307514 8.745811 2.604185 6.985948 6.182850 5.471917 6.280606 5.984890 3.937838 5.830641 4.718443 3.468390 5.193015 3.434739 7.062212 2.187479 6.556653 7.394710 2.168130 1.093637 6.861447 7.830757 5.422691 7.181732 9.625360 5.874313 7.296022 6.481364 6.962807 5.261690 6.374247 4.340822 7.952235 2.513893 0.000000 4.921118 5.270602 5.671426 7.953846 3.368844 2.574616 4.055312 4.857301 5.452506 4.812128 4.736572 4.500228 4.980518 4.463645 5.820653 4.890271 6.104385 4.676733 4.867565 6.807311 6.936796 2.213587 1.104174 4.237670 6.621980 5.506612 4.466594 4.514455 5.818725 6.102629 6.240123 2.258786 6.048543 5.466163 6.539130 7.879571 0.000000 6.539560 7.060956 7.202996 8.401217 2.769701 3.182263 4.503113 5.332738 6.323390 5.530599 5.974893 5.879141 6.097165 6.097516 6.292946 6.238337 7.258957 6.402106 6.449157 7.429025 7.864936 2.156974 1.103762 5.832406 8.412900 7.036884 4.489374 4.836898 6.083906 6.915519 7.115125 3.369658 6.203218 6.640022 7.871409 8.842997 1.796367 0.000000 5.524664 6.487470 7.338810 7.502921 2.753385 3.200469 4.503157 5.690695 6.511330 5.061113 5.954458 5.434984 5.460666 5.452774 5.687330 6.394205 6.378331 5.978153 6.414182 6.581771 6.898536 2.155354 1.103743 4.594345 7.691133 7.178997 4.582010 5.517927 6.488382 7.309350 7.121646 3.376340 5.748470 7.050755 6.934267 7.769048 1.797969 1.776151 0.000000 6.928204 9.531027 10.448231 0.989515 5.645305 5.937469 4.953912 5.943981 6.467570 3.940854 6.936425 6.198678 4.719063 7.137641 2.536843 8.333862 4.412378 8.522447 9.054213 1.986220 3.244099 6.175679 7.485173 7.305759 9.862946 11.285343 4.627876 6.875199 5.713608 7.420710 5.865020 6.643977 2.374770 9.016307 5.367272 3.575576 7.994316 8.230486 7.441913 0.000000 2.130489 3.897600 5.822935 6.272150 4.801451 3.685567 4.499222 5.591363 5.588649 4.057931 4.512687 3.339691 3.473816 2.731465 4.850312 5.041359 3.860007 3.584051 4.675243 5.136275 4.701439 3.937313 3.809343 1.106836 4.662489 5.936249 5.179297 5.912841 6.514728 6.531751 5.874805 3.324294 5.563005 6.063068 3.965384 5.353631 3.434048 4.892027 3.583850 6.691835 0.000000 2.134121 2.537040 4.984416 7.828569 6.341410 4.914966 5.816107 6.602032 6.282934 5.459436 4.917625 3.912837 4.572591 2.713320 6.421551 4.983306 4.881158 2.876637 4.131772 6.639004 5.948559 5.301795 4.848801 1.105364 3.296514 4.835595 6.645069 6.803169 7.621539 7.057514 6.655985 4.234880 7.216041 5.990924 4.606901 6.479915 4.118545 5.816100 4.719160 8.342210 1.819106 0.000000 2.068420 3.889267 6.451879 6.783803 6.504644 5.415429 6.041755 7.058772 6.790622 5.286665 5.600921 4.291367 4.391476 3.328689 5.903962 6.041992 4.220404 4.060270 5.416009 5.778427 4.987346 5.721998 5.553587 1.100565 4.112335 6.519019 6.756610 7.491034 7.944561 7.715778 6.901075 5.006508 6.748780 7.120571 3.917785 5.302227 5.126201 6.614104 5.194319 7.387721 1.805177 1.810990 0.000000 2.434663 2.133925 4.611287 8.330525 8.539454 6.656446 7.026739 7.363512 6.408821 6.313210 5.007545 4.137322 4.956395 2.868755 7.267441 4.920987 4.778127 2.717648 3.947570 7.133851 5.988494 7.521864 7.467254 3.218532 1.103964 4.974069 8.042208 7.784041 8.269822 6.995739 6.479028 5.903390 8.289504 5.880758 3.921977 6.232893 6.687497 8.446663 7.554642 9.076134 4.231502 3.117360 3.441908 0.000000 3.864225 2.070342 4.454166 10.038246 9.522996 7.629487 8.233657 8.488590 7.554054 7.753536 6.064856 5.438227 6.475961 4.076456 8.816506 5.589445 6.491457 3.329041 4.310116 8.812399 7.734264 8.396425 8.046605 4.167425 1.100877 4.353835 9.259938 8.715097 9.475406 7.998376 7.810122 6.752801 9.785977 6.403268 5.699935 8.017712 7.122547 8.916110 8.139978 10.741159 5.180123 3.576963 4.420062 1.811485 0.000000 3.777661 2.133290 3.566691 9.527554 9.365176 7.246094 7.592869 7.572684 6.411611 7.106592 5.016308 4.636761 5.778397 3.532580 8.224281 4.491971 5.843599 2.723874 3.384011 8.252418 7.163244 8.253737 8.174553 4.631258 1.105779 4.045499 8.677765 7.861659 8.480861 6.723558 6.591475 6.371228 9.218140 5.220427 5.035606 7.496180 7.269857 9.040630 8.462445 10.234865 5.522565 4.295210 5.091162 1.815408 1.808802 0.000000 5.618952 3.513754 2.129779 10.807807 7.676959 5.759412 6.720065 6.502987 6.021205 7.265004 4.837030 5.252742 6.658395 4.645447 8.651671 3.683228 7.652386 3.453661 2.792701 9.422185 8.981426 6.419526 5.815101 5.621279 4.811642 1.107495 7.618762 6.051387 7.551439 6.051103 6.918933 4.774696 9.239030 3.822322 7.512318 9.794151 4.744744 6.152535 6.465934 11.130171 5.774148 4.865886 6.608685 5.621198 5.118970 4.946285 0.000000 6.407513 3.850917 2.059577 11.892128 9.337485 7.282343 8.062394 7.668017 6.887147 8.452380 5.691039 6.170876 7.654501 5.462643 9.847787 4.370057 8.489385 4.074235 3.340017 10.490634 9.879606 8.082786 7.572202 6.641017 4.726532 1.100543 9.036523 7.301581 8.661874 6.754056 7.675702 6.278007 10.531271 4.357046 8.161400 10.595546 6.498344 7.949978 8.195104 12.306174 7.025403 5.855303 7.533965 5.726267 4.899692 4.543167 1.805862 0.000000 4.906089 2.249111 2.138540 10.759445 8.460931 6.468954 7.345295 7.280104 6.556348 7.528144 5.148501 5.213448 6.623624 4.212927 8.864543 4.096213 7.327431 2.850385 2.760695 9.385088 8.697094 7.196489 6.623238 4.982713 3.298868 1.101893 8.336934 7.075534 8.344971 6.716900 7.254241 5.451390 9.614400 4.528384 6.943663 9.354254 5.533560 7.179154 7.065322 11.226419 5.472673 4.125128 5.811315 4.251740 3.416610 3.480498 1.811330 1.814458 0.000000 C20H23NO5 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 0 334.21769999999975 AuxInfo=1/0/N:23,26,25,24,9,21,17,8,16,15,22,11,20,13,10,7,19,12,18,14,6,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,22.1/rA:49OOOOO1NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s7;s9;s11;s10s12;s1s12;s10;s11;s13;s2s14;s3s16s18;s4s15;s17s20;s5s6;s22;s1;s2;s3;s7;s8;s8;s9;s9;s6;s15;s16;s17;s21;s23;s23;s23;s4;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2844444 0.1493662 0.1303708 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= 20503 NPrTT= 104811 LenC2= 17903 LenP2D= 55592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.23D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 294 294 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1204.82213049579 -1204.79806530698 0.024065188810 -1205.07671579548 -0.278650488496 -1205.04909981985 0.027615975632 -1205.21386205778 -0.164762237930 -1205.23512106381 -0.021259006030 -1205.23750536993 -0.002384306119 -1205.23817776765 -0.000672397726 -1205.23822336475 -0.000045597098 -1205.23822585524 -0.000002490492 -1205.23822979293 -0.000003937687 -1205.23823566803 -0.000005875097 -1205.23823356616 0.000002101869 -1205.23823599143 -0.000002425270 -1205.23823607033 -0.000000078906 -1205.23823607253 -0.000000002195 -1205.23823607283 -0.000000000305 -1205.23823607291 -0.000000000078 -1205.23823607286 0.000000000055 -1205.23823607 19 1.199447056628e+03 -7.686825601987e+03 2.845604096272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523296 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= 770000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.92D+02 1.81D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.79D+02 1.80D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.54D-01 4.40D-02. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 3.87D-04 1.23D-03. 101 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 4.39D-08 1.39D-05. 11 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 4.49D-12 2.90D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.86D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 703 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.563 16.519 226.632 2.861 -17.864 191.657 606.415 32.277 413.856 -8.146 -56.855 333.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10499.400S 2018-01-17T12:26:43.000+01:00 -18.79256 -18.78885 -18.78513 -18.78338 -18.72272 -14.02021 -9.99566 -9.96850 -9.96749 -9.96686 -9.96550 -9.94446 -9.94406 -9.94340 -9.94003 -9.92232 -9.92102 -9.91877 -9.91328 -9.90773 -9.90650 -9.90529 -9.90393 -9.90388 -9.90102 -9.90018 -0.97341 -0.96988 -0.95752 -0.94491 -0.93613 -0.84225 -0.79462 -0.77367 -0.73184 -0.70761 -0.69957 -0.67559 -0.67057 -0.66263 -0.64630 -0.62646 -0.62037 -0.60346 -0.57061 -0.56805 -0.54110 -0.53430 -0.52427 -0.51528 -0.48930 -0.47467 -0.46736 -0.45572 -0.44416 -0.43492 -0.42938 -0.42259 -0.42022 -0.41236 -0.40541 -0.40081 -0.39894 -0.39488 -0.38977 -0.38586 -0.38111 -0.37938 -0.37662 -0.37147 -0.36855 -0.35510 -0.35269 -0.33880 -0.33545 -0.33178 -0.32634 -0.32394 -0.31393 -0.30843 -0.30625 -0.30065 -0.29739 -0.29058 -0.28663 -0.27356 -0.25339 -0.24201 -0.22860 -0.22178 -0.21544 -0.20875 -0.20446 -0.19504 -0.18399 -0.05495 -0.04409 -0.03803 -0.01622 -0.00932 0.01764 0.03312 0.04804 0.05414 0.05673 0.07388 0.08500 0.09561 0.09721 0.10180 0.10747 0.11019 0.11476 0.11908 0.12739 0.12812 0.12887 0.13658 0.14324 0.14616 0.15142 0.15390 0.15733 0.15878 0.16260 0.16938 0.17023 0.17287 0.17708 0.17982 0.18162 0.18675 0.18893 0.19324 0.19724 0.19901 0.20196 0.20605 0.21673 0.22340 0.22521 0.22872 0.23894 0.24160 0.24920 0.25667 0.25972 0.26590 0.26772 0.27516 0.27954 0.28163 0.29087 0.29251 0.29887 0.30353 0.30845 0.31492 0.31692 0.32225 0.32589 0.33250 0.33676 0.34071 0.34860 0.35934 0.36609 0.36919 0.37444 0.37675 0.38715 0.38894 0.39443 0.39914 0.40692 0.40755 0.41473 0.42038 0.42218 0.42483 0.43724 0.44263 0.45153 0.45221 0.46508 0.46570 0.47206 0.48450 0.48551 0.49312 0.50769 0.51744 0.52889 0.53323 0.54015 0.55343 0.56430 0.57713 0.57890 0.59201 0.59918 0.60379 0.61338 0.61703 0.62803 0.63782 0.64773 0.65591 0.66589 0.68662 0.69555 0.71293 0.72122 0.73415 0.74811 0.75625 0.77470 0.78808 0.79565 0.80025 0.81786 0.82759 0.84211 0.85753 0.86492 0.86684 0.87464 0.89700 0.90213 0.90416 0.91145 0.92645 0.93065 0.94338 0.95402 0.96295 0.96586 0.98103 0.98578 0.99387 1.01104 1.02077 1.03511 1.04469 1.05396 1.05794 1.06984 1.07578 1.09084 1.10151 1.11080 1.11881 1.12146 1.12840 1.13290 1.14512 1.15111 1.16652 1.17562 1.18140 1.19371 1.19698 1.21475 1.22480 1.22929 1.23951 1.25785 1.27632 1.28090 1.29681 1.34030 1.38673 1.45528 1.47250 1.53538 1.69327 1.71927 1.72947 1.75866 1.79869 22.27958 22.40984 22.44171 22.52126 22.52563 22.53102 22.54142 22.59026 22.60353 22.60789 22.61923 22.62911 22.65595 22.69710 22.69747 22.70719 22.72281 22.73996 22.80390 22.82108 31.49842 41.52076 41.54258 41.55907 41.56111 41.58495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O N C C 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 H -0.303936 -0.308866 -0.283675 -0.434759 -0.280598 -0.376283 -0.345366 -0.434948 -0.635247 0.469032 0.450552 0.076815 0.231331 0.070719 -0.655184 -0.661506 -0.335266 0.014695 0.225051 0.301498 -0.397893 0.226125 -0.778802 -0.526043 -0.522951 -0.523760 0.271298 0.230673 0.223027 0.226786 0.239786 0.329700 0.239315 0.266699 0.263264 0.252437 0.212386 0.252893 0.250428 0.356685 0.227107 0.245659 0.232592 0.257398 0.225759 0.229556 0.210747 0.230632 0.264436 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 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.303936 -0.308866 -0.283675 -0.078075 -0.280598 -0.046583 -0.074068 0.018752 -0.168674 0.469032 0.450552 0.076815 0.231331 0.070719 -0.415869 -0.394807 -0.072002 0.014695 0.225051 0.301498 -0.145456 0.226125 -0.063095 0.179316 0.189762 0.182056 0.00000 1.27669391e+00 4.55042323e-02 8.23730333e-02 3.30563489e+02 1.65190868e+01 2.26631581e+02 2.86118179e+00 -1.78643510e+01 1.91657267e+02 -8.4126 -7.5031 -0.0006 0.0002 0.0006 2.3021 22.7701 28.8990 38.0303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0180 28.8689 38.0228 44.7181 53.6680 62.5369 75.4005 81.5205 87.2026 95.5785 104.1411 136.5124 145.0660 154.3957 156.6858 168.3649 175.7094 195.2902 222.5886 230.5578 252.7716 263.9336 267.9542 277.2888 303.7099 330.0183 344.7281 357.3694 370.3886 381.5190 394.1832 407.8889 419.3351 460.4196 484.2028 495.7201 508.9395 529.6393 543.7452 559.9712 587.7787 601.6649 605.2114 625.0274 634.1511 653.2637 678.5706 689.3633 747.6966 767.1107 782.9244 791.2599 830.9716 838.2561 853.0431 870.0805 875.2146 888.0924 904.3342 936.0603 947.5820 954.0718 957.5529 971.3162 1007.7003 1012.5060 1038.3598 1041.8495 1073.2266 1094.8205 1099.6860 1108.6666 1110.1343 1110.9806 1123.0722 1138.7914 1151.7851 1154.9676 1157.1811 1171.1517 1184.2132 1202.5009 1220.4340 1230.6699 1250.0366 1269.0540 1279.4446 1297.4504 1306.9677 1326.7518 1338.4976 1346.1823 1355.5704 1378.8517 1385.1003 1387.3379 1414.8471 1427.6794 1431.2306 1435.6404 1451.1778 1452.5654 1456.3926 1457.6177 1461.6050 1462.9097 1463.8695 1472.9174 1474.0430 1474.7852 1480.3144 1485.4096 1503.7696 1546.6734 1590.6705 1597.7830 1612.5192 1618.1203 2967.7350 2973.2215 2978.0701 2984.2469 2992.3453 2993.2928 3032.9919 3043.1282 3057.4702 3065.8689 3080.7304 3082.1770 3095.7064 3096.9636 3108.4312 3120.1730 3121.0011 3128.6135 3151.6550 3159.1453 3179.9302 3546.7472 3578.6412 6.0062 4.5986 4.1680 4.0758 3.3481 3.3193 2.7827 3.6575 2.9968 1.2173 2.3885 1.8075 2.0992 2.3507 1.6096 2.6690 1.1176 3.7757 4.8741 4.3293 4.7035 4.6526 3.6869 4.5479 3.9376 4.9154 4.2539 3.8064 1.1398 4.5922 5.4474 4.8796 3.4678 4.9868 3.0477 2.8887 6.2537 4.4114 2.3059 2.9040 4.3487 2.6292 3.2899 4.1489 4.6093 5.1717 5.4299 4.8653 4.0541 3.2719 5.3584 4.1735 1.5868 2.7283 1.8993 3.4174 3.9138 1.7828 4.7665 3.1266 7.6667 1.4194 3.6054 2.4322 2.0717 4.2896 2.8457 2.0414 2.3929 2.2044 3.0987 1.2395 1.3084 1.2493 2.1217 1.5953 1.3589 1.4336 1.4461 1.4527 1.3259 1.8270 1.3477 2.0266 1.7364 2.9054 1.5707 1.8009 3.1622 1.4145 2.5178 2.1430 3.0384 2.2273 1.2365 2.9999 1.3191 1.5931 1.7806 1.4008 1.0513 1.3858 1.1052 1.0575 1.5812 1.1673 1.2945 1.2033 1.1144 1.2646 1.0558 1.0543 3.2177 8.1969 6.7515 7.3642 6.3140 6.4543 1.0307 1.0348 1.0299 1.0597 1.0626 1.0361 1.0872 1.0971 1.1028 1.1046 1.1042 1.0976 1.1007 1.0980 1.0912 1.1020 1.1035 1.1047 1.0915 1.0882 1.0972 1.0782 1.0660 0.0017 0.0023 0.0036 0.0048 0.0057 0.0076 0.0093 0.0143 0.0134 0.0066 0.0153 0.0198 0.0260 0.0330 0.0233 0.0446 0.0203 0.0848 0.1423 0.1356 0.1771 0.1910 0.1560 0.2060 0.2140 0.3154 0.2978 0.2864 0.0921 0.3938 0.4987 0.4783 0.3593 0.6228 0.4210 0.4182 0.9544 0.7291 0.4017 0.5365 0.8852 0.5608 0.7100 0.9550 1.0921 1.3003 1.4731 1.3622 1.3353 1.1344 1.9352 1.5395 0.6456 1.1295 0.8143 1.5243 1.7663 0.8285 2.2967 1.6141 4.0560 0.7612 1.9477 1.3520 1.2395 2.5910 1.8078 1.3055 1.6239 1.5568 2.2078 0.8977 0.9500 0.9085 1.5767 1.2189 1.0621 1.1267 1.1409 1.1739 1.0955 1.5565 1.1827 1.8084 1.5986 2.7569 1.5149 1.7862 3.1825 1.4670 2.6577 2.2881 3.2896 2.4950 1.3977 3.4019 1.5558 1.9131 2.1490 1.7011 1.3045 1.7228 1.3811 1.3238 1.9901 1.4719 1.6344 1.5381 1.4266 1.6206 1.3631 1.3706 4.2870 11.5530 10.0650 11.0767 9.6731 9.9568 5.3485 5.3895 5.3816 5.5604 5.6059 5.4697 5.8927 5.9862 6.0739 6.1171 6.1744 6.1436 6.2147 6.2045 6.2123 6.3213 6.3331 6.3709 6.3879 6.3990 6.5368 7.9909 8.0434 6.4233 0.9392 1.8720 2.5531 2.5097 7.4239 6.1695 5.3199 2.8193 1.2172 2.0424 0.2357 2.1295 0.1797 1.2415 2.0135 0.1282 4.1995 5.3134 7.4021 1.8523 11.2778 4.2444 1.5791 4.8537 4.5239 3.5544 3.5570 133.3827 5.1742 7.0804 6.3216 3.7642 7.1535 13.4105 10.4260 15.5073 3.9128 49.5152 19.7293 1.2645 9.5699 10.9820 0.7096 6.5295 6.7314 4.8242 1.3860 10.6002 26.2974 0.9921 8.8802 17.1464 3.7669 31.9969 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