Gaussian 09 GINC-KIMIK2101 CBGUSER 000152358 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:8,9,10,21,18,19,14,15,17,22,16,6,7,24,11,13,20,23,12,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:49O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s5;s6;s1s7;s12;s11;s11;s13;s13;s14;s15;s16;s18s19;s17;s2s20s22;s3s20;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27963.inp" -scrdir="/scratch/" chk=000152358.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152358 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 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 1 1 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 1.0078250 1.0078250 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 12 23 48 24 49 5 6 7 8 9 10 11 25 26 12 27 28 29 30 31 32 33 34 35 36 37 14 15 13 16 17 18 38 19 39 20 40 22 41 21 42 21 43 23 24 44 23 45 46 47 1.2293 1.3624 0.9726 1.4217 0.9724 1.4665 1.4609 1.461 1.5324 1.5324 1.5333 1.5056 1.0993 1.0954 1.5178 1.0965 1.0961 1.0973 1.0993 1.0961 1.0894 1.094 1.1001 1.0966 1.1012 1.0828 1.3878 1.3878 1.4933 1.3758 1.3758 1.3949 1.0863 1.3947 1.0865 1.3948 1.0805 1.3949 1.0854 1.3949 1.0861 1.3948 1.0861 1.3947 1.4932 1.086 1.3949 1.0867 1.0952 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 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 23 24 5 5 6 4 4 4 8 8 9 4 4 4 11 11 25 4 4 4 12 12 27 5 5 5 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 6 6 14 1 1 7 12 12 16 11 11 18 11 11 19 13 13 20 13 13 22 14 14 21 15 15 21 16 16 23 18 18 19 17 17 23 2 2 20 3 3 3 20 20 46 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 24 24 24 24 24 24 48 49 6 7 7 8 9 10 9 10 10 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 7 13 13 16 17 17 18 38 38 19 39 39 20 40 40 22 41 41 21 42 42 21 43 43 23 24 24 19 44 44 23 45 45 20 22 22 20 46 47 46 47 47 109.0507 107.0548 110.3028 110.3076 110.6222 108.5891 108.5716 109.3828 110.0656 110.0949 110.1002 111.8745 112.4495 113.6531 108.3834 102.9076 106.9829 109.0794 112.5064 116.1347 103.7653 110.1255 104.4757 112.7355 109.1727 114.7013 104.7452 110.7368 103.8685 115.9154 112.9693 108.4845 111.9671 102.2311 103.893 113.4666 107.2723 118.9269 103.3898 109.9966 101.877 119.4871 119.4946 121.0183 122.6327 118.9708 118.3965 118.6261 118.5656 122.8083 119.4891 121.4138 119.0911 119.492 121.2262 119.2809 118.5937 124.8229 116.4642 118.5924 122.5816 118.826 119.9988 120.0105 119.9904 120.0036 119.9986 119.9978 120.0093 119.2829 120.7077 119.9983 119.9997 120.0019 120.0001 119.2228 120.7772 120.7619 119.2419 119.9962 109.334 109.06 108.6445 111.7797 110.8923 107.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 48 48 49 49 49 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 25 25 26 26 4 4 27 27 28 28 6 6 15 15 6 6 14 14 1 1 7 7 12 12 17 17 12 12 16 16 11 11 38 38 11 11 39 39 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 24 24 16 16 16 23 23 23 17 17 45 45 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 23 23 23 23 20 22 20 46 47 8 9 10 8 9 10 11 25 26 11 25 26 12 27 28 12 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 15 14 15 14 15 1 13 1 13 1 13 18 38 18 38 19 39 19 39 16 17 16 17 20 40 20 40 22 41 22 41 21 42 21 42 21 43 21 43 23 24 23 24 23 45 23 45 19 44 19 44 18 44 18 44 2 22 2 22 3 46 47 3 46 47 2 20 2 20 -179.9603 -0.0217 -179.1992 58.3046 -58.0519 30.0005 149.6613 -90.1712 152.5028 -87.8363 32.3312 -177.685 60.0666 -61.6684 59.9976 -62.2508 176.0142 57.6853 172.2579 -67.4314 179.9999 -65.4274 54.8832 57.111 173.079 -70.8641 -61.6124 54.3555 170.4125 176.8391 -67.1929 48.8641 89.6639 -41.4578 -156.0817 -151.602 77.2764 -37.3475 -30.0567 -161.1783 84.1977 49.409 162.9471 -82.3387 -69.8363 43.7019 158.416 168.6359 -77.8259 36.8882 -90.0084 90.0002 34.5363 -145.4551 147.6112 -32.3802 -120.2764 59.7419 119.6079 -60.3738 8.2697 -171.7119 179.9979 -0.9069 -0.0108 179.0844 -179.9944 -0.3381 0.0143 179.6706 -179.9826 0.0186 -0.0003 -179.999 179.9947 4.1132 -0.0066 -175.8881 179.9999 0.0523 0.0012 -179.9464 0.0041 179.8138 -179.1123 0.6974 -0.0111 179.887 -179.674 0.224 0.0037 179.9989 176.2275 -3.7772 0.0071 -179.9704 179.9567 -0.0208 -0.0011 179.9932 -179.8108 0.1835 0.0045 -179.9897 -179.8935 0.1122 179.9426 0.0044 -0.0526 -179.9908 90.0007 -149.1442 -29.7729 -90.0041 30.851 150.2223 -179.949 -0.0098 0.0282 179.9673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 266 294 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= 18915 NPrTT= 95845 LenC2= 16885 LenP2D= 53077. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.12D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00189 0.00240 0.00275 0.00338 0.00381 0.00591 0.00869 0.01157 0.01313 0.01631 0.01729 0.01921 0.02040 0.02145 0.02155 0.02157 0.02160 0.02164 0.02173 0.02175 0.02184 0.02201 0.02210 0.02219 0.02291 0.02318 0.02475 0.02599 0.03248 0.03275 0.04513 0.04824 0.05202 0.05338 0.05422 0.05542 0.05626 0.05658 0.05761 0.06128 0.06340 0.06516 0.06913 0.07344 0.07557 0.07882 0.10229 0.11097 0.11370 0.13553 0.13646 0.14310 0.15248 0.15462 0.15648 0.15759 0.15804 0.15928 0.15981 0.15990 0.16001 0.16008 0.16011 0.16021 0.16037 0.16066 0.16110 0.16157 0.16210 0.16327 0.16535 0.16857 0.17013 0.21800 0.21935 0.22203 0.22441 0.22763 0.23249 0.23321 0.23518 0.24006 0.24600 0.24935 0.25221 0.26629 0.28294 0.29283 0.29391 0.29545 0.29902 0.30946 0.32196 0.32763 0.33199 0.33426 0.33572 0.33672 0.33757 0.33942 0.33992 0.34058 0.34139 0.34168 0.34276 0.34327 0.34518 0.34540 0.34764 0.35184 0.35231 0.35273 0.35287 0.35296 0.35349 0.35558 0.35646 0.35763 0.36330 0.37856 0.39585 0.41166 0.42366 0.42765 0.43661 0.44669 0.45540 0.46315 0.46512 0.46676 0.46847 0.47553 0.48059 0.49052 0.50157 0.52244 0.52812 0.53104 0.82953 0.88711 RFO step: Lambda=-2.21674531D-08. 1 2 0.00056543 0.00000015 0.00000008 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.40376 2.66017 1.86948 2.77968 1.86864 2.87894 2.82916 2.80534 2.93603 2.92778 2.94823 2.88384 2.11108 2.08568 2.92312 2.09916 2.10610 2.08743 2.08891 2.08829 2.08577 2.08393 2.08820 2.08745 2.08882 2.09030 2.67864 2.68252 2.82916 2.68716 2.68718 2.67340 2.07431 2.66805 2.07156 2.65822 2.06283 2.65363 2.06851 2.67019 2.07122 2.67541 2.07172 2.68138 2.86303 2.07131 2.67647 2.07492 2.09965 2.09875 1.93823 1.90468 1.97556 2.02793 1.92000 1.89056 1.92049 1.95992 1.87825 1.92143 1.89157 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0.00001 -0.00002 -0.00001 -0.00005 0.00004 -0.00002 0.00000 -0.00001 0.00003 0.00008 0.00005 -0.00001 -0.00002 -0.00004 0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00007 -0.00005 -0.00010 -0.00006 0.00007 0.00001 0.00002 0.00003 -0.00007 -0.00004 -0.00003 -0.00007 0.00001 0.00010 0.00003 0.00003 -0.00009 0.00001 0.00006 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00002 0.00003 -0.00006 0.00008 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00005 -0.00004 -0.00003 -0.00002 0.00002 0.00009 -0.00012 0.00003 -0.00008 -0.00002 0.00013 0.00002 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00012 0.00010 -0.00001 -0.00008 0.00008 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 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0.00002 0.00003 0.00004 0.00005 0.00006 -0.00002 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00006 0.00006 0.00011 0.00009 0.00009 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 2.40380 2.66015 1.86948 2.77967 1.86866 2.87901 2.82921 2.80534 2.93602 2.92775 2.94826 2.88381 2.11106 2.08568 2.92310 2.09916 2.10611 2.08744 2.08891 2.08829 2.08578 2.08392 2.08821 2.08745 2.08883 2.09031 2.67863 2.68254 2.82914 2.68718 2.68719 2.67341 2.07431 2.66802 2.07156 2.65824 2.06285 2.65361 2.06850 2.67018 2.07122 2.67544 2.07172 2.68136 2.86305 2.07132 2.67649 2.07493 2.09965 2.09876 1.93827 1.90465 1.97550 2.02788 1.91990 1.89050 1.92056 1.95993 1.87827 1.92146 1.89151 1.98935 1.94724 1.87533 1.89076 1.89399 1.86232 2.10886 1.85489 1.97842 1.81145 1.83696 1.85159 1.91841 1.91624 1.96798 1.89898 1.89152 1.86896 1.96229 1.94181 1.90056 1.89788 1.87360 1.88495 1.95142 1.92066 1.94206 1.87838 1.89029 1.87836 2.09786 2.11161 2.07308 2.03396 2.09531 2.14916 2.15346 2.05256 2.07716 2.11057 2.08316 2.08946 2.10095 2.09382 2.08834 2.11786 2.07022 2.09462 2.10283 2.06510 2.11525 2.09301 2.09358 2.09658 2.10295 2.08728 2.09295 2.06670 2.14235 2.07412 2.08580 2.09801 2.09937 2.08464 2.10205 2.09650 2.02813 2.13795 2.11708 1.89742 1.93556 1.93708 1.91340 1.90940 1.87080 -3.13286 0.00298 -3.08903 1.08931 -0.98818 1.19917 -3.03510 -0.92651 -2.83763 -0.78871 1.31987 -2.80289 1.33190 -0.70365 1.17951 -0.96888 -3.00443 1.35131 -2.87924 -0.85224 -2.65877 -0.60613 1.42087 0.91674 3.00508 -1.19576 -1.15911 0.92923 3.01157 3.06587 -1.12897 0.95337 1.13796 -0.99562 -3.07119 -3.08872 1.06088 -1.01469 -1.01125 3.13835 1.06279 1.09751 -3.09921 -1.01875 -1.01043 1.07604 -3.12669 -3.06044 -0.97397 1.10648 -2.13714 1.04323 0.04169 -3.06111 2.05730 -1.04550 -2.56426 0.68228 1.64456 -1.39209 -0.29737 2.94917 -3.10088 0.03749 0.00278 3.14115 3.10101 -0.05357 -0.00233 3.12627 3.02587 -0.10968 -0.22420 2.92343 -3.12814 -0.02010 0.00733 3.11537 3.14072 -0.00064 0.00489 -3.13646 -0.00094 -3.13970 -3.13930 0.00513 0.00007 3.13879 -3.12857 0.01015 -0.01465 3.11944 -3.12224 0.01186 -0.00926 3.13450 3.13209 -0.00734 -0.00136 -3.14002 3.13739 -0.00127 0.00180 3.14046 -3.13691 0.00175 -3.13710 0.01018 0.01169 -3.12422 -0.05160 2.06688 -2.16948 3.08247 -1.08224 0.96459 -3.13390 0.00165 0.00554 3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.002670 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.784596e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 24 24 12 23 48 24 49 5 6 7 8 9 10 11 25 26 12 27 28 29 30 31 32 33 34 35 36 37 14 15 13 16 17 18 38 19 39 20 40 22 41 21 42 21 43 23 24 44 23 45 46 47 1.272 1.4077 0.9893 1.4709 0.9888 1.5235 1.4971 1.4845 1.5537 1.5493 1.5601 1.5261 1.1171 1.1037 1.5469 1.1108 1.1145 1.1046 1.1054 1.1051 1.1037 1.1028 1.105 1.1046 1.1054 1.1061 1.4175 1.4195 1.4971 1.422 1.422 1.4147 1.0977 1.4119 1.0962 1.4067 1.0916 1.4042 1.0946 1.413 1.096 1.4158 1.0963 1.4189 1.515 1.0961 1.4163 1.098 1.1111 1.1106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 5 5 6 4 4 4 8 8 9 4 4 4 11 11 25 4 4 4 12 12 27 5 5 5 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 6 6 14 1 1 7 12 12 16 11 11 18 11 11 19 13 13 20 13 13 22 14 14 21 15 15 21 16 16 23 18 18 19 17 17 23 2 2 20 3 3 3 20 20 46 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 24 24 24 24 24 24 48 49 6 7 7 8 9 10 9 10 10 11 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 7 13 13 16 17 17 18 38 38 19 39 39 20 40 40 22 41 41 21 42 42 21 43 43 23 24 24 19 44 44 23 45 45 20 22 22 20 46 47 46 47 47 111.0526 109.1302 113.1914 116.1919 110.0082 108.3213 110.0359 112.2952 107.6157 110.09 108.3792 113.9835 111.5705 107.4527 108.332 108.5119 106.7009 120.827 106.2822 113.3545 103.7851 105.2512 106.0889 109.9149 109.7916 112.7575 108.8061 108.3774 107.082 112.4346 111.2531 108.8945 108.7401 107.348 108.0018 111.8072 110.0433 111.2743 107.6246 108.3066 107.6213 120.1934 120.993 118.7771 116.5419 120.0536 123.1299 123.383 117.6038 119.0123 120.929 119.3545 119.7162 120.3751 119.9737 119.6471 121.345 118.6193 120.0078 120.4838 118.3215 121.1947 119.9203 119.9525 120.1269 120.4923 119.5894 119.9181 118.4131 122.7479 118.8376 119.506 120.2086 120.2852 119.4401 120.4379 120.1219 116.2022 122.4971 121.2999 108.7147 110.8985 110.986 109.633 109.3991 107.1882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 48 48 49 49 49 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 25 25 26 26 4 4 27 27 28 28 6 6 15 15 6 6 14 14 1 1 7 7 12 12 17 17 12 12 16 16 11 11 38 38 11 11 39 39 13 13 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 24 24 16 16 16 23 23 23 17 17 45 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 23 23 24 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 23 23 23 20 22 20 46 47 8 9 10 8 9 10 11 25 26 11 25 26 12 27 28 12 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 15 14 15 14 15 1 13 1 13 1 13 18 38 18 38 19 39 19 39 16 17 16 17 20 40 20 40 22 41 22 41 21 42 21 42 21 43 21 43 23 24 23 24 23 45 23 45 19 44 19 44 18 44 18 44 2 22 2 22 3 46 47 3 46 47 2 20 2 -179.5106 0.1592 -176.9366 62.4605 -56.5689 68.6826 -173.9248 -53.11 -162.594 -45.2015 75.6133 -160.5897 76.3142 -40.3153 67.5724 -55.5237 -172.1532 77.4203 -164.9741 -48.8322 -152.3264 -34.7208 81.421 52.5264 172.1809 -68.512 -66.4075 53.247 172.5542 175.6631 -64.6825 54.6247 65.1942 -57.0503 -175.9716 -176.9758 60.7797 -58.1416 -57.946 179.8095 60.8882 62.8626 -177.5919 -58.3921 -57.9161 61.6294 -179.1708 -175.3729 -55.8274 63.3724 -122.4264 59.7984 2.415 -175.3602 117.8953 -59.88 -146.9153 39.1127 94.2297 -79.7423 -17.0339 168.9941 -177.6625 2.1497 0.1616 179.9738 177.6698 -3.0789 -0.1364 179.115 173.3478 -6.3042 -12.8832 167.4647 -179.2309 -1.149 0.4165 178.4985 179.9515 -0.0362 0.2837 -179.704 -0.0545 -179.8903 -179.866 0.2982 0.0048 179.8433 -179.249 0.5895 -0.8384 178.7367 -178.8941 0.681 -0.5315 179.5914 179.4558 -0.4213 -0.0794 -179.9123 179.7561 -0.0767 0.1042 179.937 -179.7337 0.099 -179.742 0.5839 0.6659 -179.0082 -2.9627 118.4181 -124.3073 176.6107 -62.0085 55.2661 -179.5597 0.0937 0.3178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:8,9,10,21,18,19,14,15,17,22,16,6,7,24,11,13,20,23,12,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:49O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s5;s6;s1s7;s12;s11;s11;s13;s13;s14;s15;s16;s18s19;s17;s2s20s22;s3s20;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.291021 0.000000 6.618846 3.412714 0.000000 3.389107 6.417129 5.531443 0.000000 3.390243 6.832286 6.571248 1.466512 0.000000 4.640521 7.542842 6.108114 1.460937 2.402456 0.000000 2.413949 6.471747 5.627441 1.461040 2.402610 2.402607 0.000000 4.907914 7.765419 7.320441 2.435532 1.532433 2.569277 3.685093 0.000000 3.311844 5.764842 6.207816 2.435272 1.532444 3.671799 3.145965 2.511606 0.000000 2.951882 7.823765 7.701198 2.448302 1.533299 3.184819 2.604390 2.512757 2.512845 0.000000 5.299528 7.578911 5.515845 2.457709 3.753540 1.505636 2.888788 4.025049 4.825887 4.489392 0.000000 1.229253 5.606475 5.536324 2.426568 2.814585 3.736231 1.517832 4.325000 2.812965 2.909158 4.276842 0.000000 2.349347 4.113144 4.406224 3.020688 3.477130 4.383836 2.586464 4.860064 2.917497 4.045621 4.746770 1.493344 0.000000 5.394715 8.267130 6.089462 3.281385 4.577318 2.499994 3.099426 5.048348 5.709807 4.933643 1.387799 4.520725 5.197225 0.000000 6.238761 7.276096 4.840569 3.281418 4.547977 2.500095 3.915130 4.640869 5.365343 5.564496 1.387807 5.097790 5.193334 2.415983 0.000000 3.572579 3.665620 3.206499 2.896794 3.691515 4.031356 2.877151 4.808381 3.263631 4.648637 4.132779 2.468114 1.375812 4.775961 4.244080 0.000000 2.749822 3.653889 4.939153 4.297332 4.470344 5.707784 3.837172 5.848893 3.557163 4.883412 6.122230 2.467331 1.375799 6.539762 6.523474 2.415963 0.000000 6.412687 8.648813 6.054338 4.509714 5.882906 3.781755 4.235681 6.350664 6.902086 6.290237 2.403623 5.513738 6.002691 1.394854 2.789689 5.433986 7.298061 0.000000 7.137232 7.706923 4.796254 4.509627 5.859990 3.781733 4.864334 6.031712 6.619832 6.796200 2.403562 5.995867 5.999205 2.789695 1.394734 4.972879 7.283352 2.415966 0.000000 4.729759 2.396912 2.378353 4.157268 4.836167 5.199437 4.271042 5.794858 4.132458 5.904104 5.187706 3.746952 2.382251 5.900979 4.980338 1.394791 2.789639 6.376519 5.535441 0.000000 7.213995 8.386147 5.442060 5.012224 6.426719 4.281077 4.996902 6.766019 7.297205 7.105727 2.775441 6.177255 6.365710 2.415997 2.415871 5.521611 7.642081 1.394917 1.394824 6.210455 0.000000 4.143685 2.378798 4.446269 5.230546 5.453925 6.584908 4.968738 6.683490 4.367984 6.090735 6.878517 3.746550 2.382338 7.401391 7.024712 2.789670 1.394924 8.024574 7.678415 2.415825 8.153695 0.000000 4.957321 1.362425 3.224811 5.173631 5.607843 6.370898 5.142679 6.659940 4.614308 6.527085 6.482940 4.244143 2.750799 7.127840 6.361581 2.415889 2.416060 7.621780 6.910407 1.394706 7.520995 1.394901 0.000000 6.049811 2.856283 1.421743 4.785589 5.609587 5.502129 5.136070 6.282828 5.075131 6.854483 5.240016 4.959673 3.748377 6.061959 4.639423 2.492453 4.282726 6.331693 4.986628 1.493163 5.843772 3.789192 2.510311 0.000000 4.785817 8.487451 7.126182 2.137612 2.690628 1.099306 2.710330 2.755446 4.165117 2.955166 2.125887 4.104306 5.036830 2.626751 3.324547 4.907701 6.318888 3.989820 4.480040 6.157753 4.743884 7.332185 7.263288 6.558608 0.000000 5.494362 7.772797 6.326826 2.149015 2.719030 1.095385 3.383214 2.280305 3.868856 3.744984 2.050274 4.569991 5.023000 3.270977 2.518559 4.508892 6.302482 4.408371 3.882907 5.500997 4.650015 7.046389 6.702324 5.603785 1.764023 0.000000 3.042476 6.332220 5.031823 2.136191 3.374820 2.735177 1.096467 4.534147 4.021677 3.688692 2.606095 2.073176 2.769736 2.560031 3.509117 2.766527 4.052059 3.444744 4.198285 4.083165 4.171633 5.043651 5.056134 4.802545 3.161059 3.727345 0.000000 2.562175 7.502006 6.648506 2.178708 2.799520 2.708056 1.096065 3.968391 3.788625 2.413461 3.246605 2.156390 3.499616 3.123207 4.488459 3.952396 4.618159 4.321638 5.391413 5.346432 5.322924 5.855880 6.157889 6.220220 2.557605 3.755922 1.733328 0.000000 5.528534 7.403981 6.819832 2.702643 2.202729 2.716139 4.127879 1.097254 2.805820 3.489188 3.961722 4.767414 5.010382 5.180623 4.243793 4.675922 6.016230 6.363678 5.627276 5.473010 6.550583 6.654607 6.415878 5.732246 3.215880 2.075272 4.809196 4.614448 0.000000 5.311354 8.185732 8.116757 3.383779 2.159485 3.655910 4.516302 1.099318 2.694595 2.801823 5.122670 4.916944 5.424577 6.114675 5.717426 5.517105 6.228799 7.434350 7.111103 6.419547 7.865054 7.040574 7.125776 6.981324 3.727899 3.343222 5.452293 4.735971 1.739680 0.000000 5.398657 8.702784 7.963910 2.838622 2.225650 2.448521 3.957038 1.096065 3.495942 2.741379 3.884216 4.863259 5.599485 4.779199 4.636115 5.541734 6.674364 6.100436 5.988911 6.616333 6.612770 7.590252 7.564819 7.039367 2.250928 2.138293 4.751945 3.996191 1.804713 1.728434 0.000000 2.587142 5.585072 6.408150 3.000869 2.234790 4.374116 3.223344 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3.494011 1.103744 2.773677 5.318697 2.599074 3.419442 6.232977 5.859989 3.967314 4.320994 7.434875 7.119901 5.151434 7.827498 5.430427 5.770456 6.135600 4.403113 4.641884 3.775197 2.555421 3.817640 3.704412 4.388153 0.000000 3.634395 5.691624 4.287517 2.758720 2.203434 4.195623 3.135474 2.759707 1.102766 3.500002 5.123948 2.866496 2.854493 6.308501 5.235876 2.836576 3.814305 7.374389 6.474769 3.769063 7.449735 4.557280 4.527659 4.562355 4.812571 4.418159 4.115970 3.611070 2.590637 3.013015 3.815608 1.793444 0.000000 4.576874 7.401828 5.659643 3.468063 2.174920 4.683823 3.976695 2.702468 1.105030 2.744902 5.959964 4.092492 4.504333 7.077922 6.344344 4.574588 5.429189 8.317161 7.697174 5.521230 8.591991 6.256318 6.287248 6.156684 5.021166 4.711523 5.059799 4.012628 3.125951 2.403364 3.697707 1.779520 1.786165 0.000000 5.662358 9.393732 6.397104 2.866110 2.221407 2.703527 3.722671 2.803938 3.502313 1.104631 4.196491 5.019803 5.924713 4.926051 5.184120 5.816241 7.258131 6.321650 6.519931 7.046288 7.011104 8.283973 8.183771 7.441693 2.365335 2.514404 4.311293 3.479855 3.802600 3.192495 2.589308 3.820661 4.378802 3.742922 0.000000 5.553607 9.309371 6.744065 3.510707 2.199528 4.018019 4.208050 2.807399 2.723525 1.105357 5.537470 5.086203 5.937905 6.413675 6.339992 5.963638 7.115062 7.800694 7.735403 7.125596 8.383542 8.122277 8.118371 7.619171 3.889800 3.873491 5.108146 3.874488 3.832690 2.632365 3.126344 3.046931 3.751404 2.482025 1.783653 0.000000 4.334637 9.066724 6.826361 2.824040 2.215824 3.300975 2.982145 3.524935 2.805027 1.106141 4.706602 4.024546 5.195927 5.324739 5.738502 5.510607 6.366963 6.714997 7.042984 6.844631 7.469682 7.554709 7.751306 7.580149 2.887571 3.639110 3.783821 2.333616 4.373757 3.839708 3.820686 2.603148 3.820834 3.157285 1.792022 1.784834 0.000000 5.783664 9.224316 6.689632 3.865238 5.068524 2.747377 3.806626 5.798935 6.238415 5.097439 2.177063 5.126833 5.921184 1.097676 3.436305 5.887064 7.117784 2.178491 3.913615 7.036069 3.440724 8.091766 8.048331 7.508372 2.319823 3.484027 3.028085 3.961673 6.064258 6.796786 5.451206 6.209322 6.579532 7.131169 4.632783 6.177461 4.937916 0.000000 5.754179 5.849772 2.434189 2.990037 4.039126 2.776928 3.864082 3.818224 4.943038 5.211883 2.184413 4.506645 4.163217 3.438750 1.096224 3.098569 5.384515 3.924261 2.174002 3.661440 3.444223 5.732517 5.000188 3.485239 3.844234 2.819117 3.658833 4.860407 3.249593 4.866075 3.722166 5.527150 4.611788 5.779199 5.121793 6.051274 5.710812 4.346823 0.000000 4.039872 4.566339 2.374757 2.253633 3.079797 3.184760 2.776721 3.288341 3.306691 4.553109 3.302648 2.784046 2.168094 4.548209 2.880480 1.091602 3.433319 5.280987 3.929249 2.169377 5.029071 3.915512 3.422742 2.791637 4.168964 3.537131 3.065382 3.838224 2.610290 4.176859 3.839163 3.804051 2.691406 4.232229 4.946543 5.274457 4.907185 5.200385 2.231076 0.000000 2.432353 4.650652 6.113429 5.155500 5.755004 6.384674 4.189969 6.726027 4.914499 6.798712 6.478614 2.659900 2.167283 7.099978 6.443250 3.434135 1.094606 7.643480 7.033110 3.938004 7.615177 2.182273 3.438385 5.452326 6.851443 7.180388 4.465491 4.660283 6.338976 7.273480 7.567283 4.438591 4.335826 5.754257 7.597969 7.379449 6.483098 7.423170 6.255885 4.323718 0.000000 7.234092 9.497549 7.328182 5.749387 7.145284 4.730859 5.601033 7.682590 8.218690 7.459052 3.453753 6.559585 6.980312 2.179688 3.924158 6.815166 7.955452 1.096041 3.439581 7.647792 2.180031 8.674146 8.528649 7.964462 4.680281 5.348104 4.576242 6.003045 7.669391 8.759201 7.312485 8.222675 8.311116 9.198285 7.019376 8.548389 7.349982 2.506068 5.020280 6.305428 8.319660 0.000000 7.210434 6.275422 3.846960 5.191956 6.445267 4.735825 5.635063 6.309029 7.276350 7.526561 3.446449 6.085437 5.567078 3.912234 2.173448 4.621998 6.454124 3.437983 1.096309 4.730542 2.180493 6.532968 5.744075 4.378278 5.583666 4.925631 5.012098 6.625501 5.697048 7.349209 6.117333 7.714275 6.852523 8.185828 7.338623 8.446114 7.880745 5.009911 2.495484 4.199189 7.300885 4.347417 0.000000 7.859241 8.209662 6.225910 6.259418 7.689314 5.469517 6.335172 7.888831 8.644639 8.434473 3.944154 6.967154 6.841458 3.442865 3.447894 6.315532 7.675043 2.180947 2.184255 6.707430 1.096091 7.996325 7.544435 6.698131 5.908794 5.895063 5.387717 7.091845 7.534179 8.987428 7.578480 8.847376 8.429735 9.637089 8.100774 9.479122 8.548053 4.347769 4.348041 5.927559 8.273987 2.514623 2.515328 0.000000 4.858242 2.733994 5.880029 6.651870 7.230560 7.829863 6.077610 7.768285 6.392296 8.548436 7.696776 4.673868 3.451142 8.466342 7.194508 3.922166 2.177091 8.762416 7.536198 3.462545 8.327997 1.098003 2.184595 4.710626 8.547265 8.446201 6.265238 6.804124 7.064101 8.272656 8.616139 6.263818 5.483860 7.114210 9.302877 9.066596 8.477953 9.044812 6.795644 5.013498 2.527472 9.525867 7.429647 8.805734 0.000000 6.868992 2.752672 2.136393 5.724512 6.446783 6.258028 6.164538 6.092641 6.503216 7.964564 5.748350 5.783892 4.491969 6.803393 4.528734 3.269872 4.842497 6.871424 4.623883 2.158955 5.895056 4.177884 2.835171 1.111089 7.332455 6.364193 6.129328 7.265560 5.051846 6.793518 6.473513 7.075560 5.585195 7.212047 8.251835 8.574143 8.426520 7.765682 3.788807 3.538329 5.919221 7.866852 3.990740 6.301239 4.930146 0.000000 6.844830 2.666374 2.137116 5.714052 6.020465 6.517414 6.290269 5.502794 5.806591 7.572586 6.420847 5.804460 4.501173 7.661069 5.395061 3.299919 4.819628 8.011077 5.875399 2.155594 7.217470 4.131727 2.784756 1.110610 7.593012 6.494707 6.565201 7.310178 4.415076 5.952012 6.073224 6.496572 4.798505 6.298410 8.001090 7.974754 8.125904 8.510661 4.441874 3.586201 5.891760 9.059541 5.415842 7.782427 4.869536 1.788095 0.000000 6.719410 0.989285 5.204199 7.465920 8.011343 8.496330 7.310351 8.105970 7.355923 9.502936 8.217343 6.171867 4.703577 9.139140 7.346053 4.412364 3.931137 9.283745 7.520561 3.245627 8.526517 2.538551 1.990184 3.759610 9.411070 8.885811 7.452334 8.227392 7.173294 8.587732 8.860655 7.561996 6.297873 7.987194 10.142238 9.985477 9.684996 9.917673 6.751301 5.373100 4.673845 10.147516 7.089848 8.887061 2.372730 3.694765 3.601873 0.000000 7.323139 4.747309 0.988839 4.996001 5.392424 5.295062 5.975778 4.539408 5.799127 6.808908 5.098952 6.090750 5.163632 6.374054 3.968162 3.743565 6.008512 6.718107 4.492995 3.288258 5.908538 5.748222 4.512902 2.023564 6.408692 4.993794 6.110359 7.001387 3.503015 5.166562 4.691958 6.649644 5.084357 6.315993 6.918596 7.299366 7.530698 7.273563 2.938452 3.325103 7.075625 7.799955 4.058950 6.530078 6.683575 2.419808 2.385114 5.734838 0.000000 0.2602022 0.1929605 0.1544744 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= 287 287 287 287 287 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 18915 NPrTT= 95845 LenC2= 16852 LenP2D= 52509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.51D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 283 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.57553418925 -1055.75324396072 -0.177709771471 -1055.97478253510 -0.221538574374 -1052.93828909485 3.036493440247 -1055.74064657252 -2.802357477673 -1056.04790033264 -0.307253760117 -1056.06486758239 -0.016967249753 -1056.06565293764 -0.000785355248 -1056.06597898195 -0.000326044304 -1056.06598813907 -0.000009157121 -1056.06597368484 0.000014454227 -1056.06597366792 0.000000016920 -1056.06597436094 -0.000000693019 -1056.06597448747 -0.000000126533 -1056.06597455501 -0.000000067540 -1056.06597455685 -0.000000001835 -1056.06597455706 -0.000000000212 -1056.06597455707 -0.000000000009 -1056.06597456 18 1.052853787764e+03 -6.776841161255e+03 2.510819743221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 2818572288 MDV= 1928067171 LenX= 1928067171 LenY= 1927982630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30861407e-03 3.67048550e-01 1.17303064e+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 48 49 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 1 1 -0.011997370 -0.043035142 -0.037782950 -0.003395610 0.024843636 0.016717271 0.002503852 0.016515265 -0.030472107 0.018137956 0.016180078 -0.001262667 -0.010382638 -0.011166102 0.000056675 0.020345554 0.024659917 -0.001633658 -0.015634034 0.015614070 -0.013440642 -0.009049658 -0.018961654 0.016507951 -0.010375696 -0.019083913 0.026773911 0.010542816 -0.040460362 0.022032470 -0.007345276 -0.024035895 0.003436048 -0.004333032 0.034136137 0.014103587 0.044879312 -0.023897289 -0.019555167 0.008966479 0.003202406 -0.012986860 -0.002549976 0.011700956 0.007601117 -0.011140141 0.032979919 0.006554412 -0.032116389 0.002805600 -0.001853239 0.005799701 0.000878523 -0.011911596 -0.001699902 0.010772119 0.006989059 0.010102964 0.014633988 0.015214149 0.004282701 0.011698098 -0.005052087 -0.003989255 -0.014332421 -0.009211608 0.001663359 -0.011617390 -0.006615357 -0.004229146 -0.010057143 0.017412763 0.006813251 -0.009557140 -0.004716095 -0.007494081 -0.006090718 0.003371051 0.005250785 0.009706896 0.004199097 0.003481534 -0.008818128 -0.001318946 0.001170067 0.005583610 0.001036144 -0.005283447 -0.004670166 0.000032170 0.003742443 0.003116468 -0.002273866 -0.001228670 0.004612367 -0.007463286 0.000706340 0.006281889 -0.004434666 0.000868799 -0.007021449 0.006073010 0.004910125 0.003312131 -0.003246461 0.001066429 -0.005819186 0.006262997 -0.005153133 0.009300334 -0.009536209 -0.000011660 -0.006799895 -0.001611078 -0.002888680 -0.003050995 0.006140150 0.007018596 -0.005744906 0.001151609 0.004321659 -0.005985007 -0.003466712 0.002766438 0.000675581 -0.006192014 -0.000170099 0.005879200 0.003586647 0.002201405 0.005954087 -0.002430443 -0.008550878 0.000054035 -0.001046148 -0.009888366 -0.002474080 0.006682172 0.008071629 -0.009077596 0.005525343 -0.015916888 -0.000393101 -0.002222086 0.005209830 0.017052366 0.004276147 0.044879312 0.012903406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1056.13440547386 -1056.13441673294 -0.000011259074 -1056.13441666500 0.000000067935 -1056.13441676673 -0.000000101730 -1056.13441678155 -0.000000014821 -1056.13441678316 -0.000000001605 -1056.13441678329 -0.000000000129 -1056.13441678324 0.000000000046 -1056.13441678 8 1.050769101340e+03 -6.691344224890e+03 2.469601949416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 2818572288 MDV= 1928067171 LenX= 1928067171 LenY= 1927982630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.807926 -18.773158 -18.736867 -13.988246 -9.977911 -9.975208 -9.956272 -9.936077 -9.917953 -9.917610 -9.916212 -9.914786 -9.908298 -9.907271 -9.906282 -9.900381 -9.899825 -9.898793 -9.898189 -9.898178 -9.891046 -9.877802 -9.874618 -9.873149 -0.984526 -0.938254 -0.932184 -0.833488 -0.782891 -0.767906 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1.205812 1.208533 1.232847 1.242562 1.261192 1.279335 1.296969 1.305347 1.325093 1.344816 1.360906 1.399112 1.423949 1.445316 1.477246 1.484946 1.528788 1.663740 1.687688 1.732350 1.758441 22.314000 22.352080 22.514460 22.521895 22.554955 22.557138 22.571058 22.593047 22.633483 22.639431 22.646585 22.663518 22.671037 22.687024 22.689454 22.704566 22.714244 22.743459 22.795356 22.834933 31.574400 41.473385 41.507713 41.583317 29.116889 29.119132 29.116971 22.049543 15.955768 15.955654 15.959003 15.962355 15.956722 15.953319 15.955686 15.954256 15.954116 15.953110 15.954796 15.955836 15.956216 15.954846 15.955734 15.951339 15.953739 15.956155 15.955770 15.955237 2.581170 2.552180 2.595661 1.683556 1.583791 1.490121 1.430472 1.651531 1.636780 1.653702 1.603013 1.561075 1.663077 1.335052 1.413317 1.646463 1.585908 1.531608 1.446430 1.467788 1.748952 1.448905 1.419897 1.594550 1.027788 1.193148 1.235670 1.355415 1.095459 1.336769 1.227052 1.243748 1.586789 1.413489 1.326453 1.119715 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2.226568 2.045708 1.766909 2.147343 1.817166 2.343466 2.127028 2.020192 2.047392 1.915063 1.731594 1.893709 2.715256 1.951033 2.103459 2.045835 2.203427 2.044670 2.203578 2.527121 2.198692 2.122571 2.921647 3.310015 1.901171 2.097631 2.286404 2.223995 2.588663 2.385134 2.463154 2.464884 2.617789 2.774193 2.471654 2.511276 2.271724 2.565852 2.471053 2.415000 2.472981 2.527342 2.993628 3.012374 2.538703 2.610225 2.621585 3.021175 2.953456 2.924886 2.880032 2.918734 2.810449 2.985376 2.928577 3.017303 2.781029 2.833146 2.807970 2.781392 2.783066 2.827263 2.930582 2.683393 2.765300 2.733218 2.792761 2.798975 2.643806 2.786654 2.720010 2.766104 2.892413 2.839848 2.711652 2.723889 2.807769 2.739294 2.857292 2.919378 2.822823 2.869511 3.141694 2.798624 2.999217 2.960142 3.007217 2.930470 3.029225 3.414345 2.973174 4.583920 3.948908 4.806502 5.169033 57.408983 57.406717 57.413095 57.414484 57.410385 57.404246 57.405875 57.397698 57.392337 57.393809 57.400924 57.390678 57.399634 57.392034 57.395956 57.391686 57.392720 57.396814 57.382474 57.393075 80.069402 105.850846 105.845963 105.841629 1.050769101340D+03 PT26254.800S Sat Sep 2 11:33:42 2017 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 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 H H -0.196485 -0.401528 -0.429369 -0.087701 0.396926 -0.551812 -0.573076 -0.840036 -0.783511 -0.828616 0.477236 0.015579 0.386216 -0.406571 -0.434891 -0.398246 -0.409344 -0.255660 -0.235703 0.337195 -0.242256 -0.441142 0.154725 -0.523909 0.204377 0.241473 0.278824 0.245295 0.226115 0.239405 0.247898 0.258607 0.253595 0.214332 0.214619 0.226615 0.309223 0.250917 0.239682 0.306241 0.285141 0.232961 0.227985 0.233604 0.221710 0.215910 0.193037 0.360840 0.343571 0.00000 -9.97521 -9.95627 -9.93608 -9.91795 -9.91761 -9.91621 -9.91479 -9.90830 -9.90727 -9.90628 -9.90038 -9.89982 -9.89879 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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 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 H H -0.236207 -0.436500 -0.487806 -0.181901 0.326852 -0.499829 -0.467023 -0.724541 -0.751381 -0.722700 0.478039 0.072036 0.308904 -0.463766 -0.387162 -0.413612 -0.381709 -0.227906 -0.247540 0.267061 -0.247646 -0.390112 0.120257 -0.419227 0.197433 0.213358 0.248776 0.230512 0.251736 0.205811 0.202433 0.240849 0.250132 0.208839 0.225794 0.214730 0.220973 0.234621 0.290589 0.336179 0.280654 0.223628 0.222634 0.224997 0.221732 0.222180 0.224215 0.362380 0.358234 0.00000 -4.45298210e-01 1.16805763e+00 1.19153347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1318 2.9689 3.0286 4.3895 -125.4122 -136.3005 -141.1536 -14.1906 -3.4747 -4.0481 8.8766 -2.0117 -6.8648 -14.1906 -3.4747 -4.0481 -137.7361 65.8127 45.3847 2.0326 56.3344 -47.5640 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-0.000004645 -0.000000679 -0.000001831 -0.000005928 -0.000003598 0.000000728 -0.000000998 -0.000001162 0.000001130 -0.000004244 -0.000000404 0.000012749 0.000004198 302.2188999999998 AuxInfo=1/0/N:8,9,10,21,18,19,14,15,17,22,16,6,7,24,11,13,20,23,12,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:49O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s5;s6;s1s7;s12;s11;s11;s13;s13;s14;s15;s16;s18s19;s17;s2s20s22;s3s20;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000152358 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:8,9,10,21,18,19,14,15,17,22,16,6,7,24,11,13,20,23,12,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:49O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s5;s6;s1s7;s12;s11;s11;s13;s13;s14;s15;s16;s18s19;s17;s2s20s22;s3s20;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10160.inp" -scrdir="/scratch/" chk=000152358-Freq.chk nprocshared=8 mem=21GB #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 000152358 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 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 1 1 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 1.0078250 1.0078250 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 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| 0.000262 0.000067 0.076035 0.024772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.545117e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2114.8388232712 290 676 290 88 88 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 0 302.2188999999998 AuxInfo=1/0/N:8,9,10,21,18,19,14,15,17,22,16,6,7,24,11,13,20,23,12,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:49O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s5;s6;s1s7;s12;s11;s11;s13;s13;s14;s15;s16;s18s19;s17;s2s20s22;s3s20;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.433876 0.000000 6.345414 4.222678 0.000000 3.690838 6.733345 4.222440 0.000000 4.248563 7.288233 4.718103 1.523468 0.000000 4.842940 7.707709 4.687689 1.497126 2.521653 0.000000 2.401926 6.722021 5.087999 1.484524 2.553670 2.442557 0.000000 5.592086 7.283658 4.096352 2.494589 1.553681 3.059558 3.848742 0.000000 3.655051 6.754597 5.039695 2.517672 1.549315 3.871170 2.915846 2.504248 0.000000 4.887565 8.810525 6.194661 2.560937 1.560136 2.984831 3.252504 2.552094 2.521642 0.000000 5.268831 7.426785 4.527828 2.535273 3.869416 1.526064 3.049328 4.250227 5.043449 4.496913 0.000000 1.272018 5.724877 5.119136 2.636298 3.397433 3.851515 1.546851 4.597811 3.036511 4.327882 4.233185 0.000000 2.401432 4.228287 4.176559 3.238453 3.989464 4.461481 2.676850 4.786412 3.512154 5.255278 4.588208 1.497128 0.000000 5.763213 8.412815 5.821828 3.643836 4.986772 2.552236 3.738522 5.539546 6.139633 5.329907 1.417478 4.933756 5.465488 0.000000 5.750180 6.501737 3.475583 3.144627 4.422830 2.564164 3.772212 4.464086 5.434441 5.386314 1.419530 4.584200 4.466855 2.441643 0.000000 3.704800 3.687056 2.756756 3.062508 3.824648 4.125859 3.139189 4.171668 3.648172 5.290883 4.136326 2.570252 1.421981 5.239081 3.660440 0.000000 2.800579 3.742288 5.056732 4.645105 5.291907 5.866440 3.932101 6.072809 4.556157 6.513621 5.897438 2.497265 1.421994 6.662640 5.681804 2.450607 0.000000 6.626038 8.585890 6.242868 4.849475 6.261020 3.858949 4.850119 6.710755 7.340274 6.719638 2.464140 5.815678 6.133518 1.414703 2.828135 5.842539 7.180712 0.000000 6.610116 6.719097 4.134768 4.479937 5.815991 3.860251 4.870425 5.848434 6.755899 6.759467 2.456691 5.516810 5.257305 2.815940 1.411874 4.474812 6.276201 2.443663 0.000000 4.865371 2.399761 2.426753 4.372183 5.012787 5.323203 4.542634 5.056092 4.741054 6.538530 5.162275 3.856803 2.466125 6.266225 4.361584 1.406668 2.843706 6.661465 4.905976 0.000000 7.014430 7.803821 5.529946 5.192327 6.613477 4.373482 5.333528 6.844239 7.610354 7.339511 2.848065 6.075957 6.044725 2.447882 2.454857 5.517927 7.006784 1.413003 1.415763 6.065335 0.000000 4.203879 2.475871 4.895134 5.599387 6.212540 6.766315 5.119467 6.723102 5.476782 7.568874 6.658696 3.799146 2.453550 7.495534 6.159384 2.824218 1.404239 7.857844 6.590490 2.471324 7.442533 0.000000 5.046165 1.407701 3.752268 5.478687 6.086450 6.529572 5.355312 6.280636 5.544546 7.570736 6.338518 4.317803 2.821787 7.315353 5.588723 2.427245 2.435771 7.619528 5.975816 1.418924 7.011756 1.416329 0.000000 6.243519 2.772016 1.470941 4.990032 5.537592 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3.494012 1.103745 2.773676 5.318697 2.599074 3.419442 6.232978 5.859989 3.967314 4.320994 7.434875 7.119901 5.151434 7.827499 5.430428 5.770456 6.135600 4.403113 4.641885 3.775197 2.555420 3.817640 3.704412 4.388153 0.000000 3.634395 5.691623 4.287517 2.758721 2.203434 4.195623 3.135474 2.759707 1.102766 3.500001 5.123947 2.866496 2.854492 6.308501 5.235875 2.836576 3.814304 7.374388 6.474769 3.769063 7.449734 4.557280 4.527658 4.562354 4.812571 4.418160 4.115970 3.611070 2.590637 3.013015 3.815608 1.793444 0.000000 4.576874 7.401827 5.659643 3.468063 2.174920 4.683823 3.976694 2.702468 1.105029 2.744901 5.959964 4.092492 4.504332 7.077922 6.344344 4.574588 5.429189 8.317160 7.697173 5.521230 8.591991 6.256318 6.287248 6.156683 5.021166 4.711523 5.059799 4.012627 3.125951 2.403365 3.697707 1.779520 1.786165 0.000000 5.662358 9.393731 6.397104 2.866109 2.221406 2.703527 3.722670 2.803937 3.502312 1.104631 4.196490 5.019802 5.924711 4.926050 5.184120 5.816240 7.258130 6.321649 6.519930 7.046287 7.011103 8.283973 8.183770 7.441693 2.365335 2.514404 4.311293 3.479855 3.802600 3.192495 2.589308 3.820661 4.378802 3.742922 0.000000 5.553608 9.309370 6.744065 3.510707 2.199527 4.018019 4.208050 2.807399 2.723525 1.105358 5.537470 5.086203 5.937904 6.413675 6.339992 5.963638 7.115062 7.800694 7.735403 7.125596 8.383541 8.122277 8.118371 7.619171 3.889800 3.873491 5.108146 3.874488 3.832690 2.632365 3.126344 3.046931 3.751404 2.482025 1.783653 0.000000 4.334637 9.066724 6.826362 2.824040 2.215824 3.300975 2.982145 3.524935 2.805027 1.106141 4.706602 4.024546 5.195926 5.324740 5.738502 5.510607 6.366963 6.714997 7.042984 6.844631 7.469682 7.554709 7.751305 7.580148 2.887572 3.639110 3.783821 2.333615 4.373757 3.839708 3.820686 2.603148 3.820834 3.157285 1.792022 1.784834 0.000000 5.783664 9.224316 6.689632 3.865238 5.068524 2.747377 3.806625 5.798935 6.238415 5.097438 2.177064 5.126833 5.921184 1.097676 3.436306 5.887065 7.117785 2.178491 3.913615 7.036070 3.440724 8.091766 8.048331 7.508372 2.319823 3.484027 3.028085 3.961674 6.064258 6.796785 5.451207 6.209322 6.579532 7.131168 4.632782 6.177461 4.937916 0.000000 5.754180 5.849771 2.434189 2.990038 4.039127 2.776928 3.864081 3.818224 4.943038 5.211883 2.184413 4.506645 4.163216 3.438750 1.096225 3.098569 5.384515 3.924261 2.174002 3.661439 3.444223 5.732517 5.000187 3.485239 3.844234 2.819119 3.658834 4.860408 3.249593 4.866074 3.722167 5.527151 4.611788 5.779199 5.121793 6.051274 5.710813 4.346824 0.000000 4.039872 4.566338 2.374756 2.253633 3.079798 3.184759 2.776721 3.288340 3.306691 4.553109 3.302647 2.784046 2.168094 4.548209 2.880479 1.091602 3.433320 5.280986 3.929248 2.169377 5.029071 3.915512 3.422741 2.791636 4.168964 3.537132 3.065383 3.838224 2.610289 4.176858 3.839163 3.804052 2.691406 4.232228 4.946543 5.274457 4.907185 5.200385 2.231075 0.000000 2.432353 4.650652 6.113428 5.155500 5.755003 6.384673 4.189969 6.726026 4.914499 6.798711 6.478613 2.659900 2.167283 7.099978 6.443249 3.434135 1.094606 7.643479 7.033109 3.938003 7.615177 2.182272 3.438385 5.452325 6.851442 7.180388 4.465491 4.660282 6.338975 7.273479 7.567282 4.438591 4.335825 5.754256 7.597968 7.379449 6.483098 7.423169 6.255884 4.323718 0.000000 7.234091 9.497549 7.328181 5.749386 7.145284 4.730859 5.601032 7.682588 8.218690 7.459051 3.453753 6.559584 6.980312 2.179687 3.924158 6.815166 7.955452 1.096041 3.439580 7.647792 2.180030 8.674145 8.528648 7.964462 4.680280 5.348103 4.576241 6.003045 7.669390 8.759199 7.312485 8.222674 8.311115 9.198284 7.019375 8.548389 7.349981 2.506067 5.020280 6.305427 8.319659 0.000000 7.210434 6.275422 3.846959 5.191957 6.445267 4.735825 5.635063 6.309028 7.276350 7.526560 3.446449 6.085438 5.567078 3.912235 2.173448 4.621998 6.454124 3.437983 1.096309 4.730542 2.180493 6.532968 5.744075 4.378277 5.583666 4.925632 5.012099 6.625502 5.697048 7.349208 6.117334 7.714276 6.852523 8.185828 7.338622 8.446114 7.880745 5.009911 2.495483 4.199188 7.300885 4.347418 0.000000 7.859241 8.209662 6.225910 6.259417 7.689314 5.469517 6.335171 7.888830 8.644638 8.434472 3.944154 6.967153 6.841457 3.442865 3.447893 6.315532 7.675043 2.180947 2.184254 6.707430 1.096091 7.996324 7.544434 6.698130 5.908793 5.895063 5.387716 7.091845 7.534179 8.987427 7.578480 8.847376 8.429734 9.637088 8.100773 9.479122 8.548053 4.347769 4.348040 5.927558 8.273986 2.514623 2.515328 0.000000 4.858242 2.733994 5.880028 6.651870 7.230560 7.829862 6.077610 7.768285 6.392296 8.548435 7.696775 4.673868 3.451142 8.466342 7.194508 3.922165 2.177090 8.762416 7.536197 3.462544 8.327997 1.098002 2.184595 4.710625 8.547264 8.446201 6.265238 6.804124 7.064100 8.272656 8.616138 6.263818 5.483859 7.114209 9.302876 9.066595 8.477953 9.044812 6.795643 5.013498 2.527472 9.525867 7.429647 8.805733 0.000000 6.868992 2.752672 2.136393 5.724512 6.446783 6.258027 6.164537 6.092641 6.503215 7.964563 5.748350 5.783892 4.491969 6.803393 4.528733 3.269871 4.842497 6.871423 4.623882 2.158955 5.895056 4.177884 2.835171 1.111089 7.332454 6.364193 6.129328 7.265560 5.051845 6.793517 6.473512 7.075561 5.585195 7.212046 8.251835 8.574142 8.426519 7.765682 3.788805 3.538329 5.919220 7.866852 3.990739 6.301239 4.930146 0.000000 6.844831 2.666373 2.137116 5.714053 6.020466 6.517413 6.290269 5.502794 5.806591 7.572586 6.420847 5.804461 4.501174 7.661069 5.395061 3.299919 4.819628 8.011077 5.875399 2.155595 7.217471 4.131728 2.784756 1.110610 7.593012 6.494708 6.565201 7.310178 4.415075 5.952012 6.073224 6.496573 4.798505 6.298410 8.001090 7.974754 8.125904 8.510661 4.441874 3.586201 5.891760 9.059541 5.415841 7.782426 4.869536 1.788095 0.000000 6.719411 0.989286 5.204199 7.465920 8.011343 8.496330 7.310351 8.105970 7.355923 9.502936 8.217343 6.171868 4.703578 9.139141 7.346053 4.412364 3.931137 9.283745 7.520562 3.245627 8.526518 2.538551 1.990185 3.759610 9.411070 8.885812 7.452335 8.227392 7.173294 8.587731 8.860655 7.561997 6.297873 7.987194 10.142238 9.985477 9.684996 9.917673 6.751301 5.373100 4.673845 10.147516 7.089849 8.887061 2.372730 3.694765 3.601873 0.000000 7.323140 4.747309 0.988840 4.996002 5.392425 5.295062 5.975778 4.539408 5.799128 6.808908 5.098952 6.090751 5.163632 6.374054 3.968162 3.743566 6.008513 6.718107 4.492995 3.288259 5.908538 5.748223 4.512902 2.023565 6.408692 4.993794 6.110360 7.001388 3.503015 5.166562 4.691958 6.649645 5.084357 6.315994 6.918596 7.299366 7.530698 7.273563 2.938452 3.325104 7.075625 7.799955 4.058949 6.530077 6.683575 2.419807 2.385114 5.734838 0.000000 C20H25NO3 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 0 302.2188999999998 AuxInfo=1/0/N:8,9,10,21,18,19,14,15,17,22,16,6,7,24,11,13,20,23,12,5,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:49O1OONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s5;s6;s1s7;s12;s11;s11;s13;s13;s14;s15;s16;s18s19;s17;s2s20s22;s3s20;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s14;s15;s16;s17;s18;s19;s21;s22;s24;s24;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2602023 0.1929605 0.1544744 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= 18915 NPrTT= 95845 LenC2= 16852 LenP2D= 52509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 4.51D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 283 283 284 285 285 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.67684443354 -1055.83784747200 -0.161003038461 -1055.99449796109 -0.156650489090 -1052.58275839577 3.411739565329 -1055.74930446680 -3.166546071031 -1056.11375632787 -0.364451861077 -1056.13162904320 -0.017872715322 -1056.13345849349 -0.001829450293 -1056.13414349278 -0.000684999296 -1056.13417305122 -0.000029558432 -1056.13417705137 -0.000004000154 -1056.13434914847 -0.000172097096 -1056.13435007131 -0.000000922840 -1056.13434987336 0.000000197945 -1056.13435018521 -0.000000311847 -1056.13435020322 -0.000000018008 -1056.13435020468 -0.000000001467 -1056.13435020494 -0.000000000252 -1056.13435020492 0.000000000019 -1056.13435020492 -0.000000000008 -1056.13435020 20 1.050769616142e+03 -6.691345495540e+03 2.469602705922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826542. IVT= 275492 IEndB= 275492 NGot= 2818572288 MDV= 1928066687 LenX= 1928066687 LenY= 1927982146 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565331. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.55D+02 1.27D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 9.33D+01 2.53D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.09D-01 6.36D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.03D-04 8.83D-04. 86 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.11D-08 1.32D-05. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.50D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.37D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 681 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.277 -21.290 235.728 -15.403 12.856 205.509 456.078 -73.743 418.108 -63.340 66.079 409.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5420.600S Sat Sep 2 11:45:06 2017 -18.80792 -18.77315 -18.73686 -13.98823 -9.97791 -9.97519 -9.95626 -9.93608 -9.91794 -9.91761 -9.91620 -9.91478 -9.90829 -9.90725 -9.90628 -9.90037 -9.89981 -9.89879 -9.89817 -9.89817 -9.89104 -9.87781 -9.87462 -9.87315 -0.98452 -0.93825 -0.93218 -0.83348 -0.78288 -0.76790 -0.71425 -0.70718 -0.69066 -0.67899 -0.66566 -0.63999 -0.62040 -0.61289 -0.60563 -0.58817 -0.57854 -0.54447 -0.53706 -0.51634 -0.49933 -0.49103 -0.47700 -0.46662 -0.45369 -0.43601 -0.42443 -0.41499 -0.41208 -0.40457 -0.39787 -0.39033 -0.38818 -0.38265 -0.37729 -0.37257 -0.36706 -0.36509 -0.36076 -0.35831 -0.35336 -0.34701 -0.33531 -0.33070 -0.32751 -0.32327 -0.31928 -0.31259 -0.30957 -0.30158 -0.29874 -0.29323 -0.29103 -0.28735 -0.28233 -0.27956 -0.27390 -0.23608 -0.22449 -0.21826 -0.21389 -0.20301 -0.19049 -0.15983 -0.07940 -0.03903 -0.03300 -0.02970 0.00590 0.01731 0.02742 0.07610 0.08633 0.09382 0.09806 0.10165 0.10621 0.10952 0.11373 0.11739 0.12167 0.12400 0.12801 0.13317 0.13577 0.13970 0.14468 0.15050 0.15402 0.15520 0.15692 0.16537 0.16771 0.17093 0.17595 0.17927 0.18143 0.19015 0.19797 0.20021 0.20387 0.20603 0.21403 0.21711 0.22782 0.23003 0.23276 0.23504 0.24135 0.25433 0.25974 0.26963 0.27210 0.27760 0.28054 0.28942 0.28953 0.29696 0.30116 0.30316 0.30591 0.31333 0.32402 0.32634 0.33045 0.33158 0.34214 0.34278 0.34940 0.35364 0.36135 0.36274 0.36867 0.37175 0.37644 0.38121 0.38462 0.38877 0.39201 0.39377 0.40039 0.40786 0.41209 0.41946 0.42016 0.42227 0.42813 0.43719 0.44014 0.44412 0.44954 0.45365 0.45661 0.45981 0.47450 0.47744 0.48807 0.49669 0.50783 0.52185 0.52968 0.53947 0.55232 0.55860 0.57575 0.59219 0.59622 0.60727 0.61904 0.62134 0.63055 0.64582 0.65500 0.66360 0.67223 0.68213 0.68415 0.69107 0.70465 0.70958 0.72528 0.73525 0.75448 0.77350 0.79450 0.80706 0.82194 0.83154 0.84467 0.85646 0.86780 0.87398 0.88407 0.89474 0.90965 0.92109 0.92607 0.94474 0.96448 0.97085 0.97502 0.98738 1.00192 1.00284 1.01795 1.02950 1.03274 1.04548 1.05983 1.06877 1.08129 1.09399 1.09756 1.11476 1.12394 1.14224 1.14641 1.16722 1.17166 1.18235 1.18948 1.20582 1.20854 1.23286 1.24257 1.26119 1.27935 1.29697 1.30536 1.32507 1.34480 1.36093 1.39910 1.42393 1.44533 1.47725 1.48498 1.52880 1.66376 1.68770 1.73235 1.75843 22.31401 22.35209 22.51446 22.52191 22.55496 22.55715 22.57107 22.59306 22.63349 22.63944 22.64659 22.66352 22.67104 22.68703 22.68946 22.70457 22.71425 22.74347 22.79536 22.83494 31.57442 41.47338 41.50772 41.58332 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 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 H H -0.236270 -0.436499 -0.487767 -0.181834 0.326514 -0.499582 -0.467081 -0.724515 -0.751281 -0.722831 0.478044 0.072350 0.308668 -0.463830 -0.387350 -0.413212 -0.381973 -0.227893 -0.247329 0.267146 -0.247672 -0.390083 0.120216 -0.419248 0.197408 0.213302 0.248746 0.230521 0.251770 0.205821 0.202447 0.240837 0.250119 0.208846 0.225822 0.214777 0.221029 0.234602 0.290647 0.336102 0.280686 0.223630 0.222559 0.224999 0.221695 0.222133 0.224218 0.362376 0.358217 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.236270 -0.074123 -0.129551 -0.181834 0.326514 -0.088872 0.012186 -0.064477 -0.051479 -0.061202 0.478044 0.072350 0.308668 -0.229227 -0.096703 -0.077110 -0.101287 -0.004262 -0.024769 0.267146 -0.022673 -0.168388 0.120216 0.027102 0.00000 -8.48636393e-01 8.28669198e-01 1.25505429e+00 2.59276815e+02 -2.12895180e+01 2.35728244e+02 -1.54028740e+01 1.28562803e+01 2.05509075e+02 -8.9828 -6.6517 -0.0006 0.0002 0.0006 4.7986 22.3126 29.8939 46.6747 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 22.2148 29.8012 46.6678 49.8859 54.8022 68.9733 78.5792 93.6018 103.9229 122.9193 144.0878 184.2655 192.7636 207.2134 226.0697 234.1080 247.2833 258.6239 261.9414 293.3523 303.2496 307.8174 312.6940 330.6203 344.0637 363.1823 374.2456 398.6875 409.8060 429.1074 439.3148 442.8681 472.6991 479.5098 505.5464 514.0760 531.2325 563.4646 591.1006 597.4206 617.0149 632.6449 681.7937 709.0194 715.8471 747.2423 755.8002 775.9853 811.7634 819.1535 827.7395 864.1497 890.4967 902.5463 917.8880 926.6176 936.7631 943.2281 958.2369 970.4023 975.9975 981.6855 987.5779 989.6632 1008.5692 1016.7374 1020.8076 1026.4066 1032.7775 1044.0028 1058.5741 1082.5100 1093.0035 1118.0263 1150.3625 1157.2824 1170.3847 1188.5878 1197.9088 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