Gaussian 09 GINC-KIMIK2034 CBGUSER 000263324 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:22,21,19,17,15,20,16,7,6,14,4,18,13,12,9,8,11,10,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s2s7;s8s10;s9s11;s8;s9;s12;s13;s3s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s1;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14922.inp" -scrdir="/scratch/" chk=000263324.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 000263324 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 10 35 11 36 18 22 5 6 7 23 8 9 24 10 25 26 11 27 28 12 14 13 15 12 29 13 30 16 17 18 31 19 32 20 33 21 34 20 21 37 38 39 40 41 42 1.4421 0.9767 1.4402 0.9838 1.3757 1.4486 1.5508 1.5351 1.5339 1.1187 1.5136 1.5149 1.1259 1.536 1.1107 1.1099 1.5354 1.1072 1.1101 1.4081 1.3974 1.4065 1.4041 1.5099 1.1185 1.5144 1.1181 1.4028 1.4038 1.407 1.0879 1.3957 1.0906 1.3949 1.0939 1.3948 1.0917 1.4019 1.3986 1.0892 1.0837 1.0879 1.0937 1.0981 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 18 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 10 10 25 4 4 4 11 11 27 5 5 12 5 5 13 1 1 1 6 6 12 2 2 2 7 7 13 8 8 10 9 9 11 8 8 18 9 9 19 12 12 20 13 13 21 3 3 14 15 15 21 16 16 18 17 17 19 3 3 3 40 40 41 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 35 36 22 6 7 23 7 23 23 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 14 14 13 15 15 6 12 29 12 29 29 7 13 30 13 30 30 10 16 16 11 17 17 18 31 31 19 32 32 20 33 33 21 34 34 14 20 20 21 37 37 18 38 38 19 39 39 40 41 42 41 42 42 110.9161 110.3287 117.9615 110.6152 109.3741 108.0002 111.8582 108.4583 108.4277 109.061 111.6738 107.6961 113.4982 108.4863 106.1885 113.4653 109.713 110.0858 109.2224 108.4618 105.5838 113.5945 109.5389 110.2066 109.3717 108.3679 105.434 120.8685 119.1718 119.9418 119.9985 120.8614 119.1011 108.9407 109.38 101.2133 115.4823 110.266 110.5907 109.2804 109.1215 101.4473 115.0614 110.3066 110.7416 122.5825 119.6513 117.7635 123.0102 119.8455 117.1346 119.1325 121.7292 119.1383 120.6749 120.2318 119.0925 121.4176 119.0116 119.5672 120.6553 119.2635 120.077 112.6438 125.5341 121.822 120.1738 119.8172 120.009 118.031 120.1605 121.8084 119.5472 120.1978 120.2549 110.3303 101.7394 110.3303 110.9998 111.9918 111.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 35 35 35 36 36 36 22 22 18 18 18 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 4 4 9 9 24 24 4 4 8 8 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 1 1 6 6 29 29 2 2 7 7 30 30 8 8 10 10 9 9 11 11 8 8 31 31 9 9 32 32 12 12 33 33 13 13 34 34 3 3 14 14 15 15 37 37 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 19 19 19 19 10 10 10 11 11 11 18 18 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 6 12 29 7 13 30 14 20 40 41 42 8 9 24 8 9 24 8 9 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 14 12 14 12 14 13 15 13 15 13 15 1 12 29 1 12 29 1 12 29 2 13 30 2 13 30 2 13 30 10 16 10 16 18 31 18 31 11 17 11 17 19 32 19 32 8 16 8 16 8 16 9 17 9 17 9 17 20 33 20 33 21 34 21 34 3 20 3 20 21 37 21 37 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 39 -71.3457 55.732 172.4632 -69.2637 57.3377 174.2514 179.8914 -0.0099 -62.151 179.9877 62.1237 -58.2854 67.9609 -175.826 178.0768 -55.6769 60.5362 60.2638 -173.4898 -57.2768 54.834 -67.6321 176.5906 177.0281 54.562 -61.2154 -63.4363 174.0976 58.3203 56.5053 -66.1154 178.3201 -66.3963 170.9829 55.4185 174.05 51.4293 -64.1352 31.614 -146.8457 -93.5769 87.9635 148.6542 -29.8055 29.9105 -152.3785 153.689 -28.5999 -87.217 90.4941 101.1632 -22.3542 -148.6018 -136.0996 100.3831 -25.8646 -21.495 -145.0123 88.74 93.1565 -29.9831 -156.1335 -144.1307 92.7297 -33.4207 -29.6753 -152.8149 81.0347 0.2768 -179.1066 178.7247 -0.6587 179.2176 -0.824 0.7434 -179.2982 -2.8567 178.311 179.392 0.5597 -178.0509 2.2909 -0.3196 -179.9778 -128.9557 50.4387 -5.6699 173.7245 120.4123 -60.1933 -120.7727 58.0892 2.4515 -178.6866 128.3781 -52.76 0.2154 179.5287 -179.1975 0.1159 -0.4762 178.7893 -179.3759 -0.1104 179.6966 -0.3979 -0.2628 179.6426 -0.0129 -179.9179 179.6492 -0.2558 0.1314 -179.9902 -179.1782 0.7002 0.1408 -179.9519 -179.1187 0.7886 179.8526 -0.0237 -0.0402 -179.9165 0.1044 -179.8028 -179.9908 0.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13314 LenP2D= 42953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.29D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00300 0.00471 0.00840 0.01024 0.01055 0.01133 0.01161 0.01246 0.01353 0.01572 0.01668 0.02012 0.02040 0.02056 0.02074 0.02083 0.02091 0.02098 0.02110 0.02122 0.02124 0.02128 0.02139 0.02143 0.02575 0.03161 0.03424 0.03967 0.04142 0.04591 0.04630 0.04943 0.05042 0.05595 0.05637 0.05749 0.06066 0.06731 0.07751 0.07912 0.08113 0.08255 0.08502 0.09656 0.09938 0.10602 0.10989 0.14533 0.15204 0.15967 0.15992 0.15998 0.15999 0.16000 0.16000 0.16005 0.16011 0.16028 0.16039 0.16165 0.16477 0.16884 0.18540 0.19516 0.21993 0.22261 0.22546 0.22663 0.23362 0.23461 0.24683 0.25100 0.25254 0.25998 0.27491 0.27687 0.28150 0.28266 0.29682 0.30328 0.30593 0.30896 0.31112 0.31688 0.31765 0.31851 0.32160 0.32585 0.32656 0.32686 0.33034 0.33900 0.34294 0.34367 0.34392 0.34616 0.34909 0.34936 0.35050 0.35071 0.35662 0.37850 0.39048 0.39432 0.40206 0.40560 0.41495 0.41786 0.44340 0.44682 0.44973 0.45564 0.45579 0.45802 0.46294 0.47059 0.49946 0.51334 0.52396 RFO step: Lambda=-7.36253871D-08. 1 2 0.00055452 0.00000081 0.00000080 0.00000012 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 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 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 D121 D122 D123 D124 D125 D126 D127 D128 2.82360 1.87442 2.81872 1.87319 2.65228 2.76922 2.93338 2.92478 2.91506 2.10019 2.89157 2.92607 2.10051 2.91571 2.09523 2.08799 2.91623 2.09713 2.08890 2.69700 2.66870 2.69591 2.68156 2.88309 2.08704 2.88909 2.08799 2.67484 2.68159 2.67309 2.07038 2.66570 2.06772 2.66331 2.07140 2.66136 2.07138 2.67971 2.67241 2.07103 2.06697 2.07036 2.09267 2.07823 2.09265 1.88710 1.89411 2.05098 1.90387 1.91399 1.88059 2.00636 1.88297 1.87182 1.92463 1.92785 1.87853 1.99307 1.87593 1.85849 1.94941 1.91564 1.93886 1.88608 1.88555 1.88635 1.98900 1.88539 1.94111 1.89292 1.88155 1.86984 2.11256 2.09100 2.07946 2.10195 2.11467 2.06598 1.93547 1.91959 1.77377 1.97887 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0.00027 0.00060 0.00051 0.00046 0.00006 -0.00002 -0.00011 0.00015 0.00007 -0.00003 0.00005 -0.00003 -0.00013 -0.00019 0.00016 -0.00018 0.00016 -0.00042 -0.00008 -0.00006 -0.00008 -0.00012 -0.00014 0.00001 -0.00001 -0.00042 -0.00027 -0.00028 -0.00031 -0.00015 -0.00016 -0.00033 -0.00018 -0.00019 0.00003 0.00008 -0.00002 0.00014 0.00020 0.00009 0.00014 0.00019 0.00009 0.00032 0.00026 -0.00002 -0.00008 -0.00014 -0.00006 0.00019 0.00028 0.00022 0.00019 0.00024 0.00021 -0.00010 -0.00002 -0.00012 -0.00004 0.00016 0.00022 -0.00009 -0.00003 -0.00008 -0.00002 -0.00017 -0.00014 -0.00022 -0.00019 -0.00014 -0.00011 -0.00004 0.00008 -0.00009 0.00002 -0.00015 -0.00007 -0.00018 -0.00010 -0.00027 -0.00019 -0.00036 -0.00028 -0.00002 -0.00004 -0.00011 -0.00013 0.00004 -0.00014 -0.00008 -0.00026 0.00000 0.00000 -0.00008 -0.00008 0.00016 0.00035 0.00008 0.00026 0.00009 0.00009 0.00011 0.00011 0.00019 0.00001 0.00006 0.00003 0.00008 0.00002 0.00002 -0.00017 -0.00009 0.00002 0.00001 0.00010 0.00000 -0.00006 0.00004 -0.00004 0.00006 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00006 0.00001 -0.00003 0.00002 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00001 -0.00012 0.00000 -0.00001 -0.00002 0.00002 0.00013 -0.00010 -0.00003 -0.00006 0.00009 -0.00001 0.00010 -0.00015 0.00010 0.00009 0.00002 -0.00008 0.00002 -0.00007 0.00011 -0.00004 0.00001 -0.00010 0.00011 -0.00003 0.00010 -0.00007 -0.00004 0.00006 -0.00001 -0.00008 -0.00005 0.00025 -0.00009 -0.00006 0.00006 -0.00007 -0.00009 0.00016 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00008 -0.00009 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00005 0.00006 0.00002 -0.00003 0.00001 -0.00001 0.00007 0.00003 -0.00001 -0.00007 -0.00001 -0.00376 -0.00396 -0.00378 -0.00141 -0.00148 -0.00144 -0.00019 -0.00022 0.00019 0.00016 0.00011 -0.00023 -0.00021 -0.00014 -0.00012 -0.00010 -0.00003 -0.00028 -0.00026 -0.00019 0.00056 0.00056 0.00041 0.00045 0.00045 0.00030 0.00062 0.00062 0.00047 0.00012 0.00008 -0.00009 0.00030 0.00025 0.00008 0.00019 0.00015 -0.00003 -0.00022 0.00014 -0.00018 0.00019 -0.00035 0.00001 -0.00013 0.00008 -0.00021 0.00000 -0.00010 0.00011 -0.00058 -0.00039 -0.00035 -0.00053 -0.00034 -0.00030 -0.00053 -0.00034 -0.00031 -0.00012 0.00002 0.00002 -0.00002 0.00012 0.00011 0.00005 0.00020 0.00019 0.00035 0.00037 -0.00001 0.00001 -0.00023 -0.00017 0.00013 0.00019 0.00027 0.00039 0.00007 0.00018 -0.00027 -0.00018 -0.00006 0.00002 0.00016 0.00015 -0.00005 -0.00006 -0.00014 -0.00016 -0.00008 -0.00019 -0.00022 -0.00033 -0.00022 -0.00033 -0.00009 0.00004 -0.00008 0.00005 -0.00018 -0.00007 -0.00008 0.00004 -0.00021 -0.00018 -0.00026 -0.00024 -0.00006 -0.00002 -0.00015 -0.00011 0.00004 -0.00006 -0.00009 -0.00019 0.00006 0.00005 -0.00006 -0.00007 0.00012 0.00023 0.00009 0.00020 0.00006 0.00007 0.00002 0.00003 2.82379 1.87443 2.81878 1.87322 2.65236 2.76924 2.93339 2.92462 2.91497 2.10021 2.89158 2.92618 2.10052 2.91566 2.09528 2.08795 2.91629 2.09711 2.08888 2.69702 2.66871 2.69592 2.68159 2.88303 2.08705 2.88906 2.08801 2.67488 2.68161 2.67307 2.07039 2.66571 2.06770 2.66330 2.07141 2.66135 2.07137 2.67971 2.67239 2.07102 2.06697 2.07037 2.09268 2.07823 2.09266 1.88709 1.89402 2.05099 1.90376 1.91399 1.88058 2.00634 1.88299 1.87195 1.92453 1.92783 1.87847 1.99316 1.87593 1.85859 1.94925 1.91575 1.93895 1.88610 1.88547 1.88637 1.98893 1.88550 1.94108 1.89293 1.88145 1.86994 2.11253 2.09110 2.07939 2.10191 2.11472 2.06596 1.93539 1.91954 1.77402 1.97879 1.91469 1.93085 1.94913 1.92839 1.76679 1.98747 1.90343 1.91562 2.13922 2.07585 2.06616 2.14639 2.08945 2.04691 2.11556 2.10545 2.06214 2.12057 2.08242 2.08011 2.13083 2.06766 2.08453 2.11726 2.06512 2.10074 2.01382 2.17514 2.09422 2.09368 2.09023 2.09927 2.07008 2.09256 2.12047 2.07938 2.10027 2.10352 1.94303 1.83423 1.94318 1.91506 1.91241 1.91452 -1.35482 0.84785 2.89404 -1.31701 0.91422 2.94294 3.13272 -0.00657 -1.06367 -3.13576 1.07591 -0.97523 1.24424 -3.01656 3.09660 -0.96712 1.05527 1.06450 -2.99922 -0.97683 1.11217 -0.97932 -3.06459 -3.01348 1.17822 -0.90706 -0.92603 -3.01752 1.18039 1.03725 -1.06753 -3.11500 -1.11484 3.06356 1.01609 3.07479 0.97000 -1.07746 0.47956 -2.64211 -1.70312 1.45840 2.52247 -0.59920 0.51360 -2.66548 2.69453 -0.48455 -1.52117 1.58294 1.48097 -0.68837 -2.85657 -2.69337 1.42048 -0.74771 -0.65638 -2.82571 1.28927 1.61525 -0.58391 -2.72991 -2.56731 1.51671 -0.62929 -0.54819 -2.74735 1.38984 -0.07588 3.13400 3.04592 -0.02739 -3.13350 0.01679 0.02763 -3.10526 -0.07536 3.09874 3.10268 -0.00640 -3.09521 0.06056 0.00966 -3.11776 -2.00298 1.07070 0.17494 -3.03458 2.33433 -0.87518 -2.11037 0.99945 0.09967 -3.07369 2.23900 -0.93437 0.00594 3.12826 -3.07025 0.05207 -0.00355 3.12595 -3.11446 0.01504 3.13794 -0.00583 -0.01214 3.12727 -0.00291 3.14088 3.12452 -0.01487 0.01573 -3.13917 -3.10641 0.02187 0.01038 -3.13652 -3.11887 0.01741 3.12341 -0.00465 -0.01579 3.13934 -0.00713 3.13978 3.13224 -0.00403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.004969 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.848882e-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 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 21 22 22 22 10 35 11 36 18 22 5 6 7 23 8 9 24 10 25 26 11 27 28 12 14 13 15 12 29 13 30 16 17 18 31 19 32 20 33 21 34 20 21 37 38 39 40 41 42 1.4942 0.9919 1.4916 0.9913 1.4035 1.4654 1.5523 1.5477 1.5426 1.1114 1.5302 1.5484 1.1115 1.5429 1.1087 1.1049 1.5432 1.1098 1.1054 1.4272 1.4122 1.4266 1.419 1.5257 1.1044 1.5288 1.1049 1.4155 1.419 1.4145 1.0956 1.4106 1.0942 1.4094 1.0961 1.4083 1.0961 1.418 1.4142 1.0959 1.0938 1.0956 1.1074 1.0998 1.1074 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 11 18 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 10 10 25 4 4 4 11 11 27 5 5 12 5 5 13 1 1 1 6 6 12 2 2 2 7 7 13 8 8 10 9 9 11 8 8 18 9 9 19 12 12 20 13 13 21 3 3 14 15 15 21 16 16 18 17 17 19 3 3 3 40 40 41 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 35 36 22 6 7 23 7 23 23 8 9 24 9 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 14 14 13 15 15 6 12 29 12 29 29 7 13 30 13 30 30 10 16 16 11 17 17 18 31 31 19 32 32 20 33 33 21 34 34 14 20 20 21 37 37 18 38 38 19 39 39 40 41 42 41 42 42 108.1226 108.5244 117.5125 109.0839 109.6637 107.7497 114.956 107.8863 107.2472 110.2733 110.4578 107.6316 114.1945 107.4829 106.4838 111.6927 109.7582 111.0887 108.0643 108.0341 108.0801 113.9614 108.025 111.2176 108.4563 107.8051 107.1338 121.0409 119.8055 119.1443 120.4326 121.1615 118.3718 110.8943 109.9842 101.6294 113.3812 109.7071 110.6261 111.681 110.4935 101.2207 113.8717 109.0599 109.757 122.5676 118.937 118.3835 122.9793 119.7162 117.2798 121.2084 120.6388 118.1511 121.4992 119.3147 119.1813 122.0863 118.4697 119.4348 121.3106 118.3225 120.3631 115.3836 124.6251 119.9912 119.9598 119.7609 120.2792 118.6077 119.8977 121.4902 119.1384 120.3386 120.5223 111.328 105.0895 111.3339 109.7251 109.5772 109.6942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 35 35 35 36 36 36 22 22 18 18 18 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 4 4 9 9 24 24 4 4 8 8 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 1 1 6 6 29 29 2 2 7 7 30 30 8 8 10 10 9 9 11 11 8 8 31 31 9 9 32 32 12 12 33 33 13 13 34 34 3 3 14 14 15 15 37 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 19 19 19 10 10 10 11 11 11 18 18 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 6 12 29 7 13 30 14 20 40 41 42 8 9 24 8 9 24 8 9 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 14 12 14 12 14 13 15 13 15 13 15 1 12 29 1 12 29 1 12 29 2 13 30 2 13 30 2 13 30 10 16 10 16 18 31 18 31 11 17 11 17 19 32 19 32 8 16 8 16 8 16 9 17 9 17 9 17 20 33 20 33 21 34 21 34 3 20 3 20 21 37 21 37 18 38 18 38 19 39 19 39 16 38 16 38 17 39 17 -77.4103 48.805 166.0333 -75.3783 52.4659 168.7006 179.5028 -0.364 -60.9545 -179.6748 61.6386 -55.8631 71.3016 -172.8282 177.4292 -55.4062 60.4641 61.0074 -171.8279 -55.9576 63.6909 -56.1427 -175.6117 -172.6852 67.4812 -51.9878 -53.0929 -172.9265 67.6045 59.4231 -61.1697 -178.471 -63.8925 175.5147 58.2135 176.1615 55.5687 -61.7326 27.4896 -151.3897 -97.5712 83.5495 144.5469 -34.3324 29.4343 -152.7253 154.3973 -27.7623 -87.1509 90.6895 84.886 -39.4186 -163.649 -154.2884 81.407 -42.8234 -37.5773 -161.8819 73.8877 92.5539 -33.4572 -156.4132 -147.0949 86.8941 -36.0619 -31.4119 -157.423 79.621 -4.3677 179.5438 174.5189 -1.5696 -179.5235 0.9715 1.5759 -177.9291 -4.3337 177.5227 177.7666 -0.377 -177.3268 3.4803 0.5569 -178.6359 -114.7713 61.3378 10.0258 -173.865 133.7555 -50.1354 -120.9106 57.2754 5.7233 -176.0907 128.2977 -53.5164 0.3456 179.2341 -175.9078 2.9807 -0.1928 179.1074 -178.4407 0.8595 179.8026 -0.3241 -0.6805 179.1929 -0.1636 179.9605 179.0302 -0.8457 0.899 -179.858 -177.9791 1.2639 0.5911 -179.7124 -178.6949 1.0016 178.9511 -0.2793 -0.9099 179.8597 -0.4122 179.8919 179.4631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:22,21,19,17,15,20,16,7,6,14,4,18,13,12,9,8,11,10,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s2s7;s8s10;s9s11;s8;s9;s12;s13;s3s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s1;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569977 0.000000 6.275874 8.757125 0.000000 3.380438 3.305239 5.996039 0.000000 4.113708 4.023832 4.823640 1.550791 0.000000 2.424259 3.228072 6.483583 1.535095 2.537291 0.000000 4.674152 2.427329 7.242734 1.533917 2.517162 2.542200 0.000000 3.582203 5.245406 3.612400 2.495806 1.513596 2.938567 3.847241 0.000000 5.026544 3.529897 5.507340 2.536779 1.514921 3.091103 2.939120 2.532681 0.000000 1.442102 4.658995 5.664328 2.567826 2.997866 1.536027 3.924923 2.559721 3.687111 0.000000 5.531671 1.440167 7.767996 2.568243 2.989882 3.130951 1.535433 4.403309 2.567515 4.515803 0.000000 2.409250 5.473723 4.154612 2.848354 2.541764 2.575801 4.352497 1.408063 3.415599 1.509886 4.964536 0.000000 5.634120 2.407544 6.905338 2.882059 2.530544 3.337478 2.573088 3.795135 1.406451 4.360185 1.514378 4.498431 0.000000 4.704483 6.461357 2.315726 3.732011 2.511062 4.333676 4.953931 1.397355 3.336357 3.831883 5.472156 2.428856 4.707893 0.000000 5.751131 4.664010 5.078713 3.806830 2.539416 4.145730 4.343134 2.915423 1.404078 4.346863 3.837574 3.784102 2.422892 3.284027 0.000000 2.867032 6.832593 3.699710 4.212559 3.824618 3.855001 5.733568 2.429958 4.644900 2.494138 6.361090 1.402761 5.812040 2.799531 4.723696 0.000000 6.767065 2.917706 7.760057 4.261660 3.819863 4.500650 3.851979 4.931539 2.431854 5.435852 2.490614 5.590434 1.403801 5.715425 2.787989 6.814754 0.000000 4.930430 7.637104 1.375671 4.845293 3.802429 5.180315 6.197004 2.417978 4.585918 4.293796 6.759976 2.785185 5.973004 1.407019 4.335700 2.397674 6.915862 0.000000 6.863665 4.943684 6.194196 4.930345 3.824011 5.126919 5.198107 4.292141 2.432886 5.425485 4.312960 5.034866 2.800301 4.615376 1.395702 5.916499 2.413649 5.566237 0.000000 4.189471 7.819496 2.469714 5.063404 4.340096 5.012946 6.547616 2.826655 5.146598 3.795982 7.160937 2.439925 6.462911 2.454618 4.976461 1.394851 7.417402 1.401899 6.168802 0.000000 7.316554 4.222741 7.461188 5.117832 4.329496 5.278516 5.004620 5.137476 2.815001 5.900454 3.789679 5.820553 2.431628 5.684411 2.422081 6.865951 1.394802 6.751213 1.398633 7.298098 0.000000 6.988422 10.034104 1.448559 7.238350 6.160316 7.569497 8.562364 4.833768 6.840472 6.553110 9.117636 5.080725 8.245740 3.659011 6.337021 4.264620 9.066416 2.420640 7.377210 2.872980 8.691602 0.000000 3.212161 4.243172 5.885182 1.118652 2.174513 2.166865 2.165437 2.717440 3.481646 2.833476 3.512444 2.975606 3.943781 3.787400 4.665256 4.166671 5.339874 4.772065 5.887845 4.951775 6.172729 7.064169 0.000000 4.967641 4.585241 4.781828 2.175808 1.125919 3.494447 2.736174 2.153924 2.124560 4.005540 3.322078 3.395470 2.989314 2.622809 3.023583 4.541177 4.234096 4.002572 4.254875 4.806992 4.748905 6.189625 2.461809 0.000000 3.261606 2.569700 6.946653 2.177262 2.841796 1.110717 2.747440 3.413314 2.807417 2.171746 2.743233 3.159467 2.769408 4.776045 3.769805 4.419389 3.705681 5.672679 4.502514 5.550670 4.479240 8.056567 3.090616 3.858174 0.000000 2.417737 3.342973 7.402880 2.181452 3.503865 1.109921 2.805566 3.928546 4.099522 2.161266 3.543984 3.428462 4.115318 5.303568 5.219653 4.571569 5.234869 6.087035 6.137998 5.806487 6.147970 8.437189 2.491132 4.333435 1.768615 0.000000 5.412449 3.300952 7.241114 2.171380 2.800519 3.490649 1.107224 4.164567 3.358302 4.730419 2.170555 4.904461 3.095512 5.041611 4.705654 6.234462 4.332978 6.342215 5.590944 6.873847 5.442290 8.603675 2.435588 2.550705 3.797030 3.764129 0.000000 4.701121 2.458133 8.115129 2.182058 3.490819 2.761293 1.110050 4.668759 3.953834 4.220969 2.159616 4.929744 3.456449 5.850147 5.350374 6.271198 4.611751 7.009371 6.153876 7.211895 5.850496 9.382010 2.530640 3.759743 3.028049 2.564810 1.764182 0.000000 1.989448 4.891732 6.152115 3.468521 3.767566 2.190996 4.676776 3.293196 4.094401 1.118455 4.983181 2.172216 4.679689 4.478260 4.529908 2.807407 5.532451 4.794465 5.408902 4.135578 5.860499 6.930415 3.898137 4.851859 2.336782 2.708489 5.582172 4.938993 0.000000 6.586869 1.990791 8.505536 3.494240 3.824598 4.211728 2.190690 5.309104 3.343570 5.613735 1.118050 5.998255 2.177763 6.251039 4.507850 7.392416 2.752913 7.597171 4.806997 8.114959 4.093019 9.898366 4.304585 3.887380 3.846998 4.530055 2.368450 2.651919 6.101182 0.000000 5.650566 6.674126 2.486980 4.114304 2.736164 4.980877 5.087582 2.176032 3.397436 4.730945 5.522260 3.426937 4.714344 1.087913 3.274370 3.886976 5.651351 2.157296 4.521445 3.427283 5.578642 3.934942 4.196895 2.436229 5.351466 5.957083 4.975207 6.072183 5.404637 6.140946 0.000000 5.697114 5.589136 4.077021 4.172749 2.754045 4.507615 4.980250 2.573731 2.168617 4.364243 4.730696 3.465158 3.416001 2.555936 1.090614 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0.85950 0.94377 0.89432 1.28684 1.07528 1.10042 0.48119 0.34222 0.30382 1.13230 0.85948 0.94359 0.89691 1.15553 1.25112 1.05287 0.40904 0.46414 0.25397 1.13228 0.85938 0.94353 0.89098 1.01057 1.19768 1.24345 0.16619 0.38758 0.42834 1.17430 0.81408 0.71715 0.59862 0.88358 0.86414 0.87650 0.08895 0.07886 0.04189 1.17423 0.81389 0.71359 0.69114 0.87718 0.87748 0.90468 0.04439 0.06543 0.20749 1.17426 0.81406 0.72122 0.65801 0.87673 0.92540 0.87394 0.14525 0.26291 0.07745 1.17426 0.81410 0.71985 0.66786 0.87356 0.90194 0.90240 0.07460 0.21695 0.17527 1.17435 0.81372 0.75197 0.40858 0.90450 0.85892 0.83989 -0.08808 -0.00332 -0.05322 1.17435 0.81371 0.75242 0.41134 0.91437 0.88204 0.80708 -0.10101 0.00723 0.10654 1.17439 0.81393 0.73672 0.62879 0.86940 0.74353 0.95452 0.06752 0.02932 0.22891 1.17439 0.81398 0.73804 0.62422 0.89006 0.85505 0.82288 0.18707 0.06360 0.10541 1.17428 0.81377 0.74671 0.43147 0.90487 0.86881 0.85581 -0.05627 0.07977 0.01030 1.17432 0.81376 0.75078 0.42515 0.92233 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0.25014 0.51950 0.23036 0.51992 0.24767 0.51703 0.25979 0.51407 0.24136 0.51704 0.25928 -3.4092 -1.0718 0.7538 3.6523 -119.3758 -131.4719 -127.8548 -0.0815 2.0350 8.0792 6.8584 -5.2377 -1.6207 -0.0815 2.0350 8.0792 -197.4357 -50.2998 11.6104 -4.4437 -62.1202 -12.2170 8.6606 -8.0153 13.4001 -1.9843 -5349.1726 -2445.4948 -736.8686 -85.2840 -1.6307 -68.6707 180.9453 -18.7602 5.4322 -1340.4183 -1081.9728 -541.2194 17.7728 -78.0748 -13.9927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:22,21,19,17,15,20,16,7,6,14,4,18,13,12,9,8,11,10,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s2s7;s8s10;s9s11;s8;s9;s12;s13;s3s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s1;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.744925 0.000000 6.359879 8.946966 0.000000 3.266544 3.388924 6.140671 0.000000 4.049826 4.138818 4.923801 1.552276 0.000000 2.501528 3.355200 6.555735 1.547728 2.525080 0.000000 4.571262 2.511399 7.380183 1.542581 2.529943 2.605703 0.000000 3.563624 5.377202 3.698803 2.529219 1.530153 2.922962 3.886426 0.000000 5.135672 3.619062 5.581131 2.547020 1.548412 3.104989 2.940618 2.584763 0.000000 1.494182 4.861987 5.762929 2.557629 3.039187 1.542930 3.956707 2.590117 3.858876 0.000000 5.566597 1.491600 7.905397 2.587391 3.045185 3.190871 1.543203 4.474963 2.597505 4.640075 0.000000 2.473544 5.630469 4.240432 2.884198 2.574957 2.564497 4.404808 1.427188 3.515565 1.525667 5.058898 0.000000 5.771437 2.481728 7.001041 2.903161 2.582753 3.392736 2.574569 3.867416 1.426613 4.559865 1.528839 4.619260 0.000000 4.688566 6.595611 2.381796 3.798355 2.546351 4.335145 5.018740 1.412215 3.365347 3.866930 5.552513 2.448337 4.761925 0.000000 5.950773 4.749163 5.117550 3.835486 2.585561 4.161062 4.359510 2.981619 1.419023 4.569095 3.873897 3.911206 2.443932 3.301213 0.000000 3.030650 6.996507 3.751864 4.274904 3.862327 3.868389 5.806437 2.448528 4.732298 2.526729 6.462122 1.415467 5.926200 2.800032 4.828865 0.000000 7.000945 2.989211 7.831604 4.300969 3.883607 4.581918 3.872271 5.016789 2.460878 5.699882 2.517881 5.741471 1.419038 5.763886 2.804403 6.954262 0.000000 5.004936 7.795938 1.403527 4.944682 3.857784 5.215983 6.290194 2.462810 4.634615 4.362792 6.860623 2.840655 6.046401 1.414540 4.366091 2.431249 6.980605 0.000000 7.149937 5.033908 6.213814 4.978447 3.889945 5.178635 5.230229 4.376658 2.468854 5.710397 4.360996 5.194191 2.834483 4.638352 1.410630 6.052536 2.433683 5.596476 0.000000 4.321218 7.977233 2.498492 5.148006 4.385185 5.035736 6.633638 2.855194 5.209527 3.843609 7.259591 2.471684 6.551802 2.452977 5.037295 1.409363 7.512681 1.418039 6.243286 0.000000 7.620634 4.304679 7.507778 5.172656 4.405981 5.361640 5.038769 5.235938 2.858321 6.208370 3.833352 5.996272 2.464586 5.728210 2.445859 7.023721 1.408329 6.806240 1.414176 7.396220 0.000000 7.084730 10.220979 1.465410 7.379161 6.259792 7.629467 8.701218 4.913882 6.922460 6.630591 9.256560 5.149209 8.348889 3.723351 6.391543 4.296806 9.149297 2.453061 7.414781 2.889260 8.753707 0.000000 2.923463 4.304810 6.075545 1.111374 2.167159 2.164994 2.152050 2.751446 3.490133 2.720547 3.513726 2.987727 3.954043 3.882005 4.699189 4.227927 5.367369 4.907531 5.936359 5.062161 6.220907 7.251803 0.000000 4.783844 4.698964 4.884622 2.165718 1.111544 3.474506 2.741122 2.144488 2.147051 3.985443 3.382737 3.389908 3.034524 2.657916 3.064587 4.543757 4.289865 4.044611 4.313697 4.829397 4.815704 6.294310 2.439285 0.000000 3.400857 2.905549 6.773493 2.187466 2.727710 1.108749 2.923919 3.215210 2.712098 2.161224 2.934799 2.973567 2.839164 4.566497 3.614338 4.228213 3.806622 5.469581 4.419979 5.336814 4.508123 7.861647 3.085952 3.771269 0.000000 2.563970 3.296824 7.559862 2.201576 3.499544 1.104916 2.825399 3.963073 4.055884 2.158015 3.484381 3.473318 4.061558 5.369305 5.181550 4.663799 5.189149 6.205553 6.105676 5.918952 6.115793 8.589787 2.565002 4.334604 1.791803 0.000000 5.222928 3.385298 7.323742 2.161143 2.750022 3.532945 1.109756 4.144889 3.287704 4.711013 2.167342 4.905668 3.036373 5.049897 4.645504 6.256472 4.288188 6.377691 5.542670 6.907485 5.400026 8.694419 2.425279 2.492021 3.915353 3.818737 0.000000 4.602450 2.540632 8.266392 2.199022 3.505165 2.871405 1.105398 4.716356 3.967941 4.255008 2.155600 4.995134 3.468291 5.922579 5.380714 6.366012 4.646144 7.119453 6.202500 7.320286 5.901168 9.536006 2.512996 3.749803 3.313286 2.647044 1.782206 0.000000 2.029187 5.191651 6.267246 3.493722 3.904063 2.179358 4.769407 3.381256 4.426000 1.104413 5.221961 2.175893 5.047946 4.564012 4.945088 2.768515 6.006567 4.874602 5.924951 4.142291 6.407203 6.995501 3.783752 4.928568 2.385006 2.583500 5.627558 5.003940 0.000000 6.564288 2.021661 8.620148 3.489908 3.854957 4.257478 2.171623 5.356297 3.351491 5.707927 1.104917 6.067751 2.168000 6.310165 4.525669 7.468944 2.762032 7.672749 4.838033 8.189384 4.118845 10.017805 4.280164 3.930275 4.036837 4.468699 2.346908 2.613229 6.321112 0.000000 5.598921 6.788464 2.551076 4.169437 2.758211 4.978968 5.137258 2.184418 3.392060 4.766415 5.584401 3.449106 4.734372 1.095597 3.246040 3.895176 5.655512 2.159539 4.491738 3.432949 5.569573 4.013324 4.286088 2.477852 5.154880 6.010881 4.966610 6.124707 5.515892 6.183584 0.000000 5.862523 5.669419 4.099137 4.190703 2.781660 4.488006 4.992642 2.615961 2.175151 4.537455 4.765536 3.559030 3.436761 2.551908 1.094189 4.217490 3.898421 3.433717 2.166164 4.184849 3.432018 5.332447 4.880290 3.202013 4.091142 5.574811 5.218262 6.015291 4.910259 5.463447 2.554689 0.000000 2.883980 7.434842 4.656868 4.892367 4.736383 4.201789 6.416853 3.435771 5.568268 2.690684 7.086736 2.164324 6.652300 3.895908 5.703699 1.096140 7.655606 3.426050 6.852835 2.169382 7.758432 4.961004 4.804128 5.490704 4.577708 4.809370 6.969898 6.836562 2.599973 8.136340 4.990945 5.154298 0.000000 7.634656 2.782227 8.905201 4.907118 4.747166 5.146506 4.189184 5.973378 3.443777 6.407377 2.669081 6.629767 2.165888 6.793057 3.900285 7.887851 1.096125 8.031480 3.432759 8.526314 2.178417 10.231206 5.958750 5.111266 4.374406 5.564553 4.614393 4.772984 6.680633 2.609215 6.679528 4.994243 8.533266 0.000000 0.991899 5.960052 6.036627 3.082410 3.831582 2.812595 4.382141 3.371768 5.130127 2.034318 5.569356 2.562341 5.828597 4.381989 6.010207 3.152625 7.149215 4.753633 7.297445 4.245291 7.803881 6.814480 2.436421 4.364523 3.832848 2.957673 4.844401 4.451374 2.853078 6.489339 5.209572 5.880711 3.228261 7.806494 0.000000 5.152626 0.991251 8.597311 3.231306 3.981492 2.775843 2.812083 5.008105 3.483331 4.191250 2.036405 5.059634 2.603482 6.289193 4.516028 6.365861 3.147416 7.381755 4.852541 7.420881 4.280393 9.796409 4.189062 4.742603 2.152056 2.735484 3.834078 2.880909 4.371090 2.853493 6.623438 5.359620 6.717474 3.148443 5.505464 0.000000 7.884873 6.088948 6.224278 5.945412 4.758543 6.080002 6.296304 4.998334 3.455430 6.431864 5.456807 5.774416 3.930362 5.025790 2.173876 6.431835 3.431178 5.784104 1.095939 6.449124 2.182634 7.307829 6.858357 5.146460 5.312525 7.038823 6.581133 7.277912 6.558566 5.913694 4.849705 2.488176 7.220913 4.346158 8.053924 5.859408 0.000000 5.015863 9.007876 2.795725 6.202921 5.478889 6.001135 7.704010 3.948836 6.268027 4.698371 8.335767 3.454936 7.611126 3.453582 6.001608 2.172435 8.526717 2.197180 7.134342 1.093794 8.334357 2.592741 6.068351 5.903990 6.295746 6.827674 7.982997 8.356840 4.850470 9.276460 4.345225 5.093865 2.493344 9.546968 4.980342 8.410732 7.231464 0.000000 8.635434 4.991921 8.390851 6.232850 5.501440 6.356415 6.009408 6.301556 3.953896 7.208237 4.695480 7.025322 3.455731 6.738106 3.441956 8.001764 2.177707 7.759936 2.184938 8.345457 1.095586 9.592685 7.292849 5.885356 5.443355 7.054187 6.363511 6.814476 7.323668 4.843289 6.545792 4.339715 8.703870 2.515840 8.859854 5.001092 2.523188 9.242041 0.000000 6.815852 10.513349 2.134052 7.488227 6.542905 7.707303 8.866667 5.142796 7.401320 6.595673 9.579172 5.194409 8.814263 4.088612 7.046374 4.216172 9.731379 2.774828 8.170839 2.872948 9.461827 1.107393 7.211516 6.578630 8.073905 8.585134 8.861671 9.613749 6.983589 10.369135 4.505419 6.032574 4.742904 10.792248 6.490545 10.073275 8.162826 2.387340 10.355365 0.000000 8.102896 10.981610 2.048406 8.174620 6.969228 8.544521 9.416211 5.732115 7.566512 7.630110 9.937287 6.126613 8.983444 4.429935 6.957791 5.361798 9.723372 3.328781 7.898297 3.961565 9.255940 1.099752 8.048375 6.874609 8.755378 9.527520 9.314326 10.294572 8.033766 10.625793 4.477965 5.894083 6.056769 10.809188 7.779457 10.614177 7.708294 3.686533 10.047707 1.804950 0.000000 7.196507 10.314428 2.134121 7.661393 6.549360 7.714149 9.023460 5.150745 7.055790 6.644655 9.462761 5.211799 8.470675 4.096758 6.394119 4.232569 9.172899 2.779758 7.308896 2.877741 8.675942 1.107385 7.643886 6.746669 7.834293 8.679927 9.136001 9.854441 6.838595 10.281301 4.518125 5.316209 4.770435 10.259765 7.076603 9.807770 7.102879 2.385116 9.457256 1.809541 1.804601 0.000000 0.4466164 0.2027536 0.1559780 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= 253 253 253 253 253 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13253 LenP2D= 42635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.59D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.067203837145 -960.174724868775 -0.107521031630 -960.390611886629 -0.215887017854 -960.406673607309 -0.016061720680 -960.414096306238 -0.007422698929 -960.415252115656 -0.001155809418 -960.415310873758 -0.000058758102 -960.415316869967 -0.000005996209 -960.414981527224 0.000335342743 -960.414981741609 -0.000000214385 -960.414982179725 -0.000000438116 -960.414982734558 -0.000000554833 -960.414982755715 -0.000000021158 -960.414982757020 -0.000000001304 -960.414982757308 -0.000000000288 -960.414982757340 -0.000000000032 -960.414982757256 0.000000000084 -960.414982757 17 9.566036674374e+02 -5.876392798652e+03 2.140674715440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34127818e+00 -4.21681916e-01 2.96569741e-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 8 8 8 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 -0.010712001 0.027297152 -0.014327726 0.026527225 0.013304201 -0.016460623 -0.004846994 -0.009597868 0.006990096 -0.000158114 -0.000341897 0.006966916 -0.004418353 0.007169572 0.012952633 0.008994693 -0.002582563 -0.004103483 -0.001075190 0.004893018 0.013425481 0.005903399 -0.004216462 0.009676046 -0.001846237 0.001416831 0.000846647 0.008341175 -0.003966568 -0.011678159 0.000267649 -0.001475001 0.013445414 0.005248758 -0.000069261 -0.005254130 0.003827967 0.000393821 0.007066949 -0.001675425 0.005827840 -0.005751274 -0.007099485 -0.003017352 -0.001494994 -0.001502032 0.006450374 -0.006627919 0.008227698 -0.000358072 -0.000923642 0.007577562 -0.005779550 0.008149657 -0.004612623 -0.008654822 -0.004518799 -0.004322754 -0.000470144 -0.001628560 0.007339879 -0.005638732 -0.004210423 0.002502136 -0.009424029 0.009587520 0.002536732 -0.003640299 -0.002476495 -0.001045329 0.004317674 -0.007225581 -0.004704975 -0.002099525 0.000223914 -0.002362616 -0.002203337 -0.001005032 -0.002446397 -0.002171229 0.000943490 0.001312315 -0.002919675 -0.000963652 0.000766103 -0.001862096 0.007859373 -0.008134597 0.000437762 -0.002587180 0.000059291 -0.002375030 0.003328933 -0.002159307 0.000834036 -0.000086986 0.000658596 0.000940747 -0.000660471 0.002519944 0.001252900 0.000704175 -0.003570010 0.000432735 0.011927212 -0.001956023 0.000436696 -0.003765443 -0.001818581 -0.003855669 -0.002048976 -0.006476604 -0.000141416 -0.002238434 0.003384903 -0.003532027 -0.002312456 -0.007030509 0.005958696 -0.000782310 -0.007761803 -0.000108619 -0.002843825 -0.004260067 -0.000862812 -0.008117884 0.027297152 0.006528138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.429455553904 -960.429469296920 -0.000013743016 -960.429469071611 0.000000225309 -960.429469470103 -0.000000398492 -960.429469474663 -0.000000004560 -960.429469479780 -0.000000005118 -960.429469480090 -0.000000000309 -960.429469480119 -0.000000000029 -960.429469480116 0.000000000003 -960.429469480 9 9.556194866924e+02 -5.827682218380e+03 2.116871768113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797733 -18.754152 -18.752482 -9.969828 -9.955921 -9.953262 -9.951806 -9.921553 -9.918584 -9.918446 -9.911668 -9.911627 -9.911098 -9.910596 -9.910293 -9.905107 -9.904274 -9.904091 -9.902219 -9.900042 -9.896642 -9.896312 -0.973094 -0.919354 -0.918217 -0.798814 -0.778523 -0.751875 -0.708621 -0.705324 -0.685284 -0.675939 -0.662013 -0.646266 -0.630512 -0.581569 -0.568279 -0.552718 -0.548474 -0.538228 -0.518263 -0.485143 -0.479076 -0.460410 -0.452473 -0.440912 -0.432064 -0.427885 -0.417805 -0.411222 -0.406222 -0.399094 -0.395688 -0.383825 -0.379625 -0.373643 -0.371379 -0.361920 -0.358529 -0.348123 -0.337647 -0.336304 -0.332284 -0.323810 -0.311015 -0.308073 -0.300157 -0.292507 -0.284556 -0.283046 -0.274189 -0.266817 -0.260784 -0.229865 -0.228185 -0.220839 -0.217273 -0.207392 -0.194288 -0.050367 -0.040208 -0.037321 -0.035670 0.038578 0.044303 0.053076 0.078621 0.080874 0.085935 0.090745 0.093496 0.105105 0.108435 0.111427 0.123066 0.130272 0.137543 0.139930 0.142954 0.144302 0.148982 0.157158 0.157219 0.162188 0.163662 0.167483 0.172111 0.178301 0.186758 0.191728 0.192951 0.195572 0.206024 0.209019 0.215874 0.226166 0.228484 0.231743 0.238863 0.243527 0.256538 0.258927 0.261335 0.266311 0.281152 0.286547 0.291982 0.297479 0.298647 0.311529 0.313783 0.323796 0.329172 0.331434 0.337131 0.346080 0.353266 0.356404 0.366548 0.369911 0.373021 0.374536 0.379722 0.385158 0.389338 0.395658 0.405838 0.406816 0.409650 0.417422 0.423361 0.424738 0.427490 0.434484 0.435932 0.446039 0.453491 0.459037 0.471240 0.478834 0.485828 0.498788 0.504395 0.519680 0.528124 0.544291 0.545604 0.555454 0.569168 0.570807 0.591634 0.597085 0.603424 0.615721 0.618759 0.635778 0.646040 0.666627 0.671022 0.682180 0.700156 0.716282 0.735541 0.743488 0.748713 0.762155 0.764126 0.774431 0.788129 0.799404 0.831675 0.842829 0.853737 0.865046 0.876532 0.893736 0.908139 0.926248 0.933909 0.944621 0.954613 0.971617 0.977372 0.997892 1.001919 1.014065 1.019958 1.033006 1.035208 1.043043 1.056595 1.074685 1.079910 1.090321 1.105286 1.118587 1.127179 1.131254 1.149582 1.164492 1.211764 1.226096 1.229756 1.241312 1.255653 1.275977 1.289591 1.311292 1.364785 1.384247 1.421329 1.467563 1.490775 1.502534 1.537427 1.738926 1.746624 1.790285 22.296905 22.394968 22.508142 22.522654 22.556908 22.575621 22.587262 22.597283 22.606160 22.633838 22.683278 22.696922 22.706864 22.713181 22.721137 22.733781 22.747840 22.797119 22.807929 41.518575 41.524567 41.555482 29.116477 29.118306 29.118262 15.956507 15.958289 15.959075 15.959325 15.954108 15.954822 15.955700 15.957573 15.953923 15.954099 15.952900 15.954439 15.955427 15.952712 15.955604 15.954272 15.953761 15.955706 15.955943 2.539408 2.492115 2.501508 1.468005 1.534340 1.450527 1.633797 1.572526 1.610274 1.635227 1.603837 1.608158 1.622465 1.546992 1.553653 1.469266 1.444107 1.408415 1.602319 1.544112 1.217801 1.219044 1.516548 1.426383 1.144812 1.338927 1.161420 1.355882 1.269374 1.294472 1.375188 1.259538 1.334065 1.379524 1.262109 1.356315 1.320947 1.408871 1.265623 1.305603 1.291207 1.402562 1.320057 1.330324 1.564211 1.772646 1.684949 1.807127 1.555908 1.854321 1.779074 1.485138 1.382779 1.516472 1.759239 1.943748 1.799255 1.398008 1.467486 1.652255 1.479413 1.899645 1.512470 1.421430 1.515191 1.639635 1.200643 1.258437 1.406125 1.404700 1.402577 1.383065 1.406514 1.335670 1.254122 1.366040 1.498271 1.339281 1.478375 1.321067 1.446565 1.350750 1.237551 1.576677 1.467309 1.609139 1.473787 1.470822 1.704930 1.442565 1.608153 1.594640 1.352370 1.185468 1.553059 1.422999 1.473191 1.437895 1.357246 1.459917 1.672424 1.469700 1.503129 1.570728 1.690531 1.435017 1.773799 1.682548 1.683781 1.732481 1.717101 1.896200 1.611226 1.597465 1.768805 1.903735 1.901610 1.768457 1.638771 1.939551 1.722214 1.711885 1.942122 1.923559 2.014723 1.916321 1.864166 1.998757 2.072241 1.860927 1.877453 2.290826 1.822865 2.142768 1.831117 2.156815 2.127122 2.118090 2.152968 2.189705 1.937373 1.932963 2.179942 1.760451 1.861561 1.840069 2.175685 2.156770 2.289996 2.418635 1.957802 3.015869 2.453499 3.170320 2.395673 2.415108 1.928150 2.165692 2.334313 2.380186 2.432792 2.306921 2.326807 2.393908 2.376010 2.295968 2.565217 2.351419 2.242452 2.775817 2.725116 2.602409 2.711098 2.788556 3.061802 2.835361 2.865219 2.886821 3.012515 2.863401 2.823208 2.948352 2.931758 2.971041 2.912517 3.024634 2.798805 2.702713 2.797646 2.868060 2.837521 2.985922 2.653745 2.901189 2.863647 2.807047 2.654129 2.803459 2.920965 2.839256 2.793577 2.727227 2.993302 2.852303 3.018807 3.050087 2.776481 2.925883 3.017392 3.022091 2.978859 2.991423 3.302264 4.836164 4.856445 5.329636 57.411450 57.406805 57.390613 57.418866 57.411346 57.411420 57.403574 57.408802 57.408748 57.408101 57.395479 57.392476 57.385551 57.388624 57.401245 57.396467 57.397649 57.387137 57.388988 105.848496 105.848026 105.841494 9.556194866924D+02 PT4320.400S Tue Mar 6 17:05:58 2018 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 O O O 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 -0.419641 -0.418940 -0.259995 -0.138067 -0.369507 -0.529250 -0.520773 0.392696 0.231928 -0.247028 -0.274698 0.170478 0.204681 -0.605092 -0.379655 -0.335579 -0.347534 0.325700 -0.261109 -0.408656 -0.258167 -0.538152 0.215107 0.248013 0.194046 0.253229 0.211058 0.239548 0.234867 0.238624 0.286779 0.264842 0.267259 0.264850 0.330020 0.333930 0.230214 0.250139 0.232407 0.223174 0.244569 0.223683 0.00000 -9.95326 -9.95181 -9.92155 -9.91858 -9.91845 -9.91167 -9.91163 -9.91110 -9.91060 -9.91029 -9.90511 -9.90427 -9.90409 -9.90222 -9.90004 -9.89664 -9.89631 -0.97309 -0.91935 -0.91822 -0.79881 -0.77852 -0.75188 -0.70862 -0.70532 -0.68528 -0.67594 -0.66201 -0.64627 -0.63051 -0.58157 -0.56828 -0.55272 -0.54847 -0.53823 -0.51826 -0.48514 -0.47908 -0.46041 -0.45247 -0.44091 -0.43206 -0.42789 -0.41781 -0.41122 -0.40622 -0.39909 -0.39569 -0.38382 -0.37962 -0.37364 -0.37138 -0.36192 -0.35853 -0.34812 -0.33765 -0.33630 -0.33228 -0.32381 -0.31101 -0.30807 -0.30016 -0.29251 -0.28456 -0.28305 -0.27419 -0.26682 -0.26078 -0.22986 -0.22818 -0.22084 -0.21727 -0.20739 -0.19429 -0.05037 -0.04021 -0.03732 -0.03567 0.03858 0.04430 0.05308 0.07862 0.08087 0.08593 0.09074 0.09350 0.10510 0.10844 0.11143 0.12307 0.13027 0.13754 0.13993 0.14295 0.14430 0.14898 0.15716 0.15722 0.16219 0.16366 0.16748 0.17211 0.17830 0.18676 0.19173 0.19295 0.19557 0.20602 0.20902 0.21587 0.22617 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.26637 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 O O O 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 -0.435432 -0.439713 -0.266620 -0.103824 -0.361972 -0.526211 -0.527238 0.380236 0.223267 -0.267546 -0.239179 0.199489 0.187092 -0.581317 -0.373948 -0.357926 -0.343611 0.317251 -0.254990 -0.390867 -0.255665 -0.535746 0.202717 0.249771 0.210774 0.247354 0.204772 0.245885 0.239586 0.237099 0.278391 0.260266 0.254998 0.261078 0.330199 0.340897 0.227230 0.244526 0.229163 0.221893 0.246000 0.221871 0.00000 -1.32761705e+00 -6.77836510e-01 1.49622830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3745 -1.7229 0.3803 3.8079 -118.9719 -135.8066 -125.9354 0.2879 2.9391 7.1810 7.9327 -8.9019 0.9692 0.2879 2.9391 7.1810 -211.8985 -81.2975 5.3816 0.9481 -70.7276 -15.6956 6.9020 2.4175 7.3878 -1.8184 -5485.8502 -2720.6593 -668.9354 -62.3560 12.4929 -42.8174 170.0401 -29.5141 -15.5304 -1397.4486 -1100.0486 -527.3533 24.5247 -81.1646 -15.9248 0 -960.4294695 5.048E-9 2.334E-5 5.8977731,-6.6183814,0.7206084,0.2140456,2.1851576,5.3388682 C01 [X(C19H20O3)] -1.3276171 -0.6778365 0.1496228 @ 0.000009617 0.000047639 0.000041383 0.000038102 0.000038919 -0.000054828 -0.000026986 -0.000039624 0.000019291 0.000047926 0.000054221 -0.000030758 0.000008897 -0.000042186 -0.000031778 -0.000003539 -0.000015535 0.000031921 -0.000058618 0.000020476 0.000025827 0.000029648 0.000021697 -0.000017279 0.000013890 0.000012778 0.000014702 -0.000026212 -0.000044091 -0.000030974 -0.000036817 -0.000061511 0.000020068 0.000051711 -0.000001822 0.000047067 0.000005631 0.000031862 0.000001861 -0.000054938 -0.000016852 -0.000003648 -0.000007988 -0.000015102 -0.000000771 -0.000035072 -0.000009961 0.000007393 0.000025389 0.000000479 -0.000023829 0.000067564 0.000040304 -0.000002229 0.000006493 -0.000000776 -0.000006082 -0.000014577 -0.000021930 -0.000006239 -0.000013515 0.000010407 0.000007100 0.000017207 -0.000027255 0.000025275 -0.000028544 0.000005027 0.000002350 -0.000003496 0.000023821 0.000013238 0.000005165 -0.000007614 -0.000017968 -0.000015943 -0.000006522 -0.000019409 0.000010263 0.000014794 -0.000020057 0.000007633 0.000004582 -0.000018879 -0.000006507 -0.000018700 -0.000008657 0.000006436 0.000009520 -0.000001539 0.000010531 0.000009468 0.000010187 0.000012164 -0.000001780 0.000002324 -0.000000728 -0.000005145 0.000000829 -0.000002980 0.000007376 -0.000009750 -0.000033101 -0.000001620 -0.000015129 -0.000011742 0.000002871 -0.000016529 0.000008576 -0.000001112 0.000008755 0.000001881 0.000005256 0.000019566 0.000008014 0.000006356 -0.000005646 0.000000215 -0.000011939 0.000012017 -0.000005328 -0.000009214 0.000011713 -0.000006323 -0.000007561 0.000019113 276.20149999999984 AuxInfo=1/0/N:22,21,19,17,15,20,16,7,6,14,4,18,13,12,9,8,11,10,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s2s7;s8s10;s9s11;s8;s9;s12;s13;s3s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s1;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000263324 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,21,19,17,15,20,16,7,6,14,4,18,13,12,9,8,11,10,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s2s7;s8s10;s9s11;s8;s9;s12;s13;s3s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s1;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15600.inp" -scrdir="/scratch/" chk=000263324-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 000263324 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000427 0.000081 0.033078 0.012993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.950394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.7615175447 260 608 260 79 79 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 42 42 42 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 0 276.20149999999984 AuxInfo=1/0/N:22,21,19,17,15,20,16,7,6,14,4,18,13,12,9,8,11,10,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s2s7;s8s10;s9s11;s8;s9;s12;s13;s3s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s1;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.744925 0.000000 6.359878 8.946965 0.000000 3.266543 3.388925 6.140670 0.000000 4.049825 4.138818 4.923800 1.552277 0.000000 2.501528 3.355200 6.555735 1.547728 2.525081 0.000000 4.571262 2.511399 7.380183 1.542581 2.529944 2.605703 0.000000 3.563623 5.377202 3.698802 2.529218 1.530152 2.922962 3.886425 0.000000 5.135671 3.619063 5.581130 2.547020 1.548411 3.104989 2.940617 2.584763 0.000000 1.494182 4.861988 5.762929 2.557629 3.039187 1.542930 3.956707 2.590118 3.858875 0.000000 5.566597 1.491600 7.905397 2.587391 3.045186 3.190871 1.543203 4.474962 2.597505 4.640075 0.000000 2.473544 5.630470 4.240431 2.884199 2.574957 2.564497 4.404809 1.427189 3.515565 1.525668 5.058899 0.000000 5.771436 2.481729 7.001040 2.903162 2.582753 3.392736 2.574569 3.867415 1.426613 4.559865 1.528840 4.619260 0.000000 4.688565 6.595612 2.381795 3.798355 2.546350 4.335146 5.018740 1.412215 3.365347 3.866930 5.552513 2.448337 4.761925 0.000000 5.950772 4.749163 5.117550 3.835486 2.585561 4.161062 4.359510 2.981619 1.419023 4.569096 3.873897 3.911206 2.443931 3.301213 0.000000 3.030650 6.996508 3.751863 4.274904 3.862326 3.868390 5.806437 2.448528 4.732298 2.526730 6.462123 1.415466 5.926200 2.800031 4.828865 0.000000 7.000945 2.989211 7.831604 4.300970 3.883607 4.581918 3.872271 5.016788 2.460879 5.699882 2.517881 5.741471 1.419038 5.763886 2.804403 6.954262 0.000000 5.004936 7.795938 1.403527 4.944682 3.857783 5.215984 6.290194 2.462810 4.634614 4.362792 6.860623 2.840655 6.046400 1.414539 4.366091 2.431248 6.980605 0.000000 7.149936 5.033907 6.213814 4.978447 3.889944 5.178635 5.230228 4.376657 2.468854 5.710397 4.360995 5.194191 2.834482 4.638352 1.410630 6.052536 2.433682 5.596476 0.000000 4.321217 7.977233 2.498492 5.148005 4.385184 5.035737 6.633638 2.855194 5.209527 3.843609 7.259591 2.471684 6.551802 2.452976 5.037295 1.409363 7.512681 1.418039 6.243286 0.000000 7.620634 4.304679 7.507778 5.172657 4.405981 5.361640 5.038768 5.235937 2.858322 6.208370 3.833352 5.996272 2.464585 5.728211 2.445859 7.023721 1.408329 6.806239 1.414176 7.396220 0.000000 7.084731 10.220980 1.465412 7.379161 6.259792 7.629468 8.701219 4.913883 6.922460 6.630592 9.256560 5.149209 8.348889 3.723352 6.391544 4.296806 9.149298 2.453062 7.414782 2.889261 8.753707 0.000000 2.923462 4.304810 6.075544 1.111374 2.167159 2.164994 2.152051 2.751445 3.490133 2.720547 3.513726 2.987727 3.954044 3.882005 4.699189 4.227927 5.367369 4.907530 5.936359 5.062161 6.220908 7.251803 0.000000 4.783842 4.698964 4.884621 2.165718 1.111544 3.474506 2.741122 2.144488 2.147050 3.985443 3.382738 3.389908 3.034524 2.657916 3.064587 4.543757 4.289866 4.044611 4.313697 4.829396 4.815705 6.294310 2.439285 0.000000 3.400857 2.905549 6.773493 2.187466 2.727710 1.108749 2.923919 3.215210 2.712098 2.161224 2.934799 2.973568 2.839164 4.566497 3.614339 4.228213 3.806622 5.469581 4.419979 5.336814 4.508123 7.861648 3.085952 3.771269 0.000000 2.563970 3.296825 7.559861 2.201576 3.499544 1.104915 2.825399 3.963072 4.055884 2.158015 3.484382 3.473318 4.061558 5.369304 5.181550 4.663799 5.189149 6.205553 6.105675 5.918951 6.115793 8.589787 2.565001 4.334603 1.791802 0.000000 5.222927 3.385298 7.323741 2.161143 2.750023 3.532945 1.109756 4.144888 3.287703 4.711013 2.167342 4.905668 3.036373 5.049897 4.645503 6.256471 4.288188 6.377690 5.542669 6.907484 5.400026 8.694419 2.425280 2.492021 3.915352 3.818737 0.000000 4.602449 2.540633 8.266392 2.199022 3.505166 2.871405 1.105398 4.716356 3.967941 4.255008 2.155600 4.995135 3.468292 5.922580 5.380714 6.366012 4.646144 7.119453 6.202500 7.320286 5.901168 9.536007 2.512996 3.749803 3.313286 2.647044 1.782207 0.000000 2.029187 5.191651 6.267246 3.493723 3.904063 2.179359 4.769407 3.381256 4.426000 1.104414 5.221961 2.175893 5.047947 4.564012 4.945089 2.768515 6.006568 4.874602 5.924951 4.142291 6.407203 6.995502 3.783752 4.928569 2.385006 2.583500 5.627558 5.003940 0.000000 6.564287 2.021661 8.620147 3.489909 3.854958 4.257478 2.171623 5.356297 3.351491 5.707927 1.104917 6.067751 2.168001 6.310165 4.525669 7.468945 2.762032 7.672749 4.838033 8.189384 4.118845 10.017806 4.280165 3.930275 4.036837 4.468700 2.346908 2.613230 6.321113 0.000000 5.598921 6.788464 2.551075 4.169437 2.758210 4.978969 5.137259 2.184419 3.392060 4.766415 5.584401 3.449107 4.734372 1.095598 3.246040 3.895176 5.655512 2.159539 4.491738 3.432949 5.569574 4.013324 4.286088 2.477852 5.154880 6.010881 4.966609 6.124708 5.515893 6.183585 0.000000 5.862523 5.669420 4.099137 4.190703 2.781660 4.488007 4.992642 2.615961 2.175151 4.537456 4.765537 3.559030 3.436761 2.551908 1.094190 4.217489 3.898422 3.433716 2.166164 4.184848 3.432018 5.332447 4.880290 3.202014 4.091142 5.574811 5.218262 6.015292 4.910260 5.463448 2.554690 0.000000 2.883980 7.434842 4.656867 4.892367 4.736382 4.201789 6.416854 3.435771 5.568268 2.690684 7.086736 2.164324 6.652300 3.895908 5.703699 1.096140 7.655606 3.426050 6.852835 2.169382 7.758432 4.961004 4.804127 5.490704 4.577708 4.809369 6.969898 6.836562 2.599972 8.136340 4.990945 5.154298 0.000000 7.634656 2.782227 8.905200 4.907119 4.747166 5.146506 4.189184 5.973378 3.443778 6.407377 2.669081 6.629767 2.165889 6.793057 3.900284 7.887851 1.096125 8.031479 3.432758 8.526313 2.178416 10.231206 5.958751 5.111266 4.374406 5.564553 4.614394 4.772985 6.680634 2.609215 6.679528 4.994243 8.533266 0.000000 0.991898 5.960052 6.036627 3.082409 3.831582 2.812595 4.382141 3.371768 5.130126 2.034317 5.569355 2.562342 5.828597 4.381990 6.010206 3.152626 7.149214 4.753634 7.297444 4.245291 7.803881 6.814481 2.436420 4.364523 3.832848 2.957672 4.844401 4.451374 2.853078 6.489339 5.209573 5.880711 3.228262 7.806493 0.000000 5.152626 0.991252 8.597311 3.231307 3.981492 2.775843 2.812083 5.008105 3.483331 4.191250 2.036406 5.059635 2.603483 6.289193 4.516027 6.365861 3.147416 7.381755 4.852540 7.420881 4.280392 9.796409 4.189062 4.742603 2.152056 2.735484 3.834078 2.880909 4.371091 2.853494 6.623438 5.359620 6.717474 3.148443 5.505464 0.000000 7.884872 6.088948 6.224277 5.945412 4.758542 6.080001 6.296303 4.998333 3.455430 6.431863 5.456807 5.774415 3.930361 5.025790 2.173876 6.431834 3.431178 5.784103 1.095940 6.449123 2.182634 7.307828 6.858357 5.146459 5.312525 7.038823 6.581132 7.277911 6.558566 5.913694 4.849704 2.488175 7.220913 4.346158 8.053924 5.859408 0.000000 5.015863 9.007877 2.795725 6.202920 5.478888 6.001135 7.704010 3.948837 6.268027 4.698371 8.335767 3.454935 7.611125 3.453581 6.001608 2.172434 8.526717 2.197180 7.134342 1.093794 8.334357 2.592741 6.068350 5.903989 6.295746 6.827673 7.982996 8.356840 4.850470 9.276460 4.345225 5.093865 2.493344 9.546968 4.980343 8.410732 7.231464 0.000000 8.635433 4.991921 8.390850 6.232850 5.501440 6.356415 6.009407 6.301556 3.953896 7.208236 4.695480 7.025322 3.455731 6.738106 3.441956 8.001763 2.177707 7.759935 2.184937 8.345456 1.095585 9.592685 7.292849 5.885356 5.443355 7.054187 6.363510 6.814476 7.323668 4.843289 6.545792 4.339714 8.703869 2.515840 8.859853 5.001092 2.523189 9.242041 0.000000 6.815852 10.513349 2.134053 7.488227 6.542904 7.707304 8.866667 5.142797 7.401320 6.595674 9.579173 5.194409 8.814263 4.088612 7.046375 4.216172 9.731379 2.774829 8.170839 2.872949 9.461827 1.107393 7.211516 6.578630 8.073905 8.585134 8.861671 9.613750 6.983590 10.369136 4.505420 6.032574 4.742904 10.792248 6.490546 10.073275 8.162826 2.387341 10.355365 0.000000 8.102896 10.981611 2.048406 8.174620 6.969228 8.544522 9.416211 5.732116 7.566512 7.630111 9.937287 6.126613 8.983444 4.429935 6.957792 5.361798 9.723373 3.328782 7.898298 3.961565 9.255940 1.099752 8.048375 6.874609 8.755379 9.527520 9.314326 10.294573 8.033767 10.625794 4.477965 5.894083 6.056769 10.809188 7.779458 10.614178 7.708294 3.686534 10.047707 1.804950 0.000000 7.196506 10.314428 2.134121 7.661393 6.549360 7.714150 9.023460 5.150745 7.055789 6.644655 9.462760 5.211799 8.470674 4.096758 6.394119 4.232568 9.172898 2.779757 7.308896 2.877741 8.675942 1.107385 7.643885 6.746668 7.834293 8.679926 9.136000 9.854441 6.838595 10.281301 4.518125 5.316209 4.770435 10.259764 7.076603 9.807769 7.102878 2.385116 9.457256 1.809541 1.804602 0.000000 C19H20O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,21,19,17,15,20,16,7,6,14,4,18,13,12,9,8,11,10,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s1s6;s2s7;s8s10;s9s11;s8;s9;s12;s13;s3s14;s15;s16s18;s17s19;s3;s4;s5;s6;s6;s7;s7;s10;s11;s14;s15;s16;s17;s1;s2;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4466165 0.2027536 0.1559780 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= 14878 NPrTT= 75988 LenC2= 13253 LenP2D= 42635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.59D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 252 252 252 252 252 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -960.101536087902 -960.194753050550 -0.093216962648 -960.398284073007 -0.203531022457 -960.419272036174 -0.020987963167 -960.428116158282 -0.008844122108 -960.429294843958 -0.001178685676 -960.429362616053 -0.000067772095 -960.429369456981 -0.000006840929 -960.429411416481 -0.000041959499 -960.429411457763 -0.000000041282 -960.429411986290 -0.000000528527 -960.429412270315 -0.000000284025 -960.429412287240 -0.000000016925 -960.429412288703 -0.000000001463 -960.429412288844 -0.000000000141 -960.429412288840 0.000000000004 -960.429412288864 -0.000000000024 -960.429412289 17 9.556197821082e+02 -5.827682586528e+03 2.116871874586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541441. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 4.39D+02 7.39D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.76D+01 1.58D+00. 126 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.84D-01 4.87D-02. 126 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.17D-04 9.32D-04. 83 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.37D-08 1.53D-05. 6 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 3.39D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.78D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.755 11.821 210.481 2.594 2.373 148.517 455.175 39.907 389.875 4.947 -9.738 286.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4810.200S Tue Mar 6 17:26:09 2018 -18.79774 -18.75414 -18.75248 -9.96983 -9.95592 -9.95326 -9.95180 -9.92155 -9.91858 -9.91845 -9.91167 -9.91163 -9.91110 -9.91059 -9.91029 -9.90510 -9.90427 -9.90409 -9.90222 -9.90004 -9.89664 -9.89631 -0.97310 -0.91935 -0.91822 -0.79881 -0.77852 -0.75187 -0.70862 -0.70532 -0.68528 -0.67594 -0.66201 -0.64627 -0.63051 -0.58157 -0.56828 -0.55272 -0.54847 -0.53823 -0.51826 -0.48514 -0.47907 -0.46041 -0.45247 -0.44091 -0.43206 -0.42788 -0.41781 -0.41122 -0.40622 -0.39909 -0.39569 -0.38383 -0.37962 -0.37364 -0.37138 -0.36192 -0.35853 -0.34812 -0.33765 -0.33630 -0.33228 -0.32381 -0.31102 -0.30807 -0.30016 -0.29251 -0.28456 -0.28305 -0.27419 -0.26682 -0.26078 -0.22986 -0.22819 -0.22084 -0.21727 -0.20739 -0.19429 -0.05037 -0.04021 -0.03732 -0.03567 0.03858 0.04430 0.05308 0.07862 0.08088 0.08593 0.09074 0.09351 0.10511 0.10845 0.11143 0.12307 0.13027 0.13754 0.13994 0.14295 0.14431 0.14899 0.15716 0.15722 0.16219 0.16366 0.16748 0.17211 0.17830 0.18676 0.19173 0.19296 0.19558 0.20603 0.20902 0.21588 0.22615 0.22849 0.23174 0.23887 0.24354 0.25656 0.25895 0.26134 0.26631 0.28119 0.28655 0.29199 0.29749 0.29866 0.31153 0.31379 0.32380 0.32918 0.33144 0.33716 0.34608 0.35327 0.35640 0.36655 0.36991 0.37301 0.37452 0.37973 0.38516 0.38934 0.39567 0.40583 0.40682 0.40966 0.41742 0.42336 0.42473 0.42749 0.43448 0.43591 0.44605 0.45349 0.45904 0.47125 0.47883 0.48582 0.49878 0.50440 0.51968 0.52813 0.54428 0.54560 0.55549 0.56917 0.57081 0.59164 0.59709 0.60343 0.61572 0.61877 0.63577 0.64605 0.66662 0.67101 0.68217 0.70017 0.71629 0.73553 0.74349 0.74872 0.76215 0.76412 0.77442 0.78812 0.79940 0.83168 0.84284 0.85374 0.86505 0.87653 0.89375 0.90814 0.92624 0.93391 0.94463 0.95462 0.97163 0.97737 0.99790 1.00192 1.01407 1.01999 1.03300 1.03522 1.04304 1.05659 1.07467 1.07991 1.09032 1.10530 1.11859 1.12718 1.13126 1.14959 1.16451 1.21178 1.22610 1.22976 1.24131 1.25567 1.27598 1.28960 1.31129 1.36478 1.38424 1.42133 1.46757 1.49077 1.50253 1.53743 1.73893 1.74662 1.79027 22.29691 22.39497 22.50815 22.52266 22.55691 22.57562 22.58726 22.59728 22.60616 22.63384 22.68328 22.69692 22.70687 22.71318 22.72114 22.73378 22.74784 22.79712 22.80793 41.51858 41.52457 41.55548 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 O O O 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 -0.435436 -0.439728 -0.266596 -0.103781 -0.362095 -0.526218 -0.527218 0.380371 0.223342 -0.267632 -0.239148 0.199624 0.187132 -0.581422 -0.373985 -0.357984 -0.343657 0.317106 -0.255016 -0.390699 -0.255669 -0.535701 0.202715 0.249798 0.210766 0.247392 0.204750 0.245885 0.239576 0.237079 0.278389 0.260237 0.255000 0.261084 0.330192 0.340894 0.227243 0.244499 0.229169 0.221884 0.245999 0.221859 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.105244 -0.098833 -0.266596 0.098933 -0.112297 -0.068060 -0.076583 0.380371 0.223342 -0.028056 -0.002069 0.199624 0.187132 -0.303032 -0.113748 -0.102985 -0.082573 0.317106 -0.027773 -0.146200 -0.026500 0.154041 0.00000 -1.36587553e+00 -5.95182458e-01 1.57223973e-01 2.68755050e+02 1.18206007e+01 2.10481003e+02 2.59373500e+00 2.37266128e+00 1.48516948e+02 -16.8294 -6.0649 -4.4858 -0.0001 0.0002 0.0005 36.8075 55.8286 70.3897 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7928 55.7295 70.3883 79.9956 107.2200 110.2830 134.3755 152.2420 192.0384 201.1735 228.8319 239.7190 253.1836 271.9027 273.3401 291.7956 321.5137 334.4668 341.2697 385.3895 409.4803 415.1652 437.2847 456.2918 477.7719 506.0996 527.4649 537.9473 555.7347 598.2259 614.9997 630.9351 658.9849 686.9334 708.2539 730.2828 747.4398 749.4984 776.0653 807.8471 815.1169 820.7997 830.4218 854.7589 889.4736 897.0179 902.4458 924.6718 949.1875 956.8759 964.0946 971.1107 995.1932 1004.4330 1021.9666 1032.1435 1043.8545 1088.6987 1096.4966 1110.4331 1112.5270 1118.4388 1144.0868 1155.6234 1171.5208 1175.6221 1180.3376 1185.4151 1195.9576 1208.7701 1210.4476 1219.0580 1239.7904 1250.2776 1260.4781 1267.8643 1280.3431 1298.5796 1309.0092 1338.4418 1341.9589 1357.1019 1362.3278 1366.4395 1374.7544 1380.1830 1383.0762 1422.4732 1436.2554 1438.3809 1446.1672 1453.4909 1467.0348 1473.0558 1479.2121 1492.2426 1575.5994 1581.6987 1610.2925 1621.4448 2942.2416 2956.1593 2960.4496 2976.7766 2980.0875 3028.8303 3035.9380 3047.4128 3048.6571 3055.4385 3124.1491 3126.5854 3133.4874 3135.0418 3141.4716 3150.5140 3163.2692 3166.2828 3545.1123 3556.1186 5.3466 4.1725 4.3042 4.4835 4.1209 4.3517 3.9412 4.2083 3.6897 1.9667 2.1635 1.9092 2.2535 1.7742 2.6708 1.5340 3.4738 3.6627 3.7754 2.9639 3.6681 3.6214 3.4477 3.2381 4.8744 3.7992 4.3707 4.4072 3.5966 4.4209 5.0645 4.3057 4.7226 4.4972 3.9053 4.4007 1.8698 3.9859 2.3897 2.5995 1.6500 2.8406 3.0500 3.6798 1.5400 1.8156 2.5346 3.4796 1.3968 2.6754 1.5220 2.5191 1.3242 3.7310 2.4332 2.4379 2.4641 2.1512 2.0170 1.8525 1.2645 1.6582 1.4482 1.3004 1.3799 1.1797 1.4948 1.4197 1.4890 1.7508 1.7044 1.4078 1.8725 1.8406 1.7675 1.6777 1.6070 1.4214 1.7595 1.4690 1.6092 1.5194 1.1482 1.1663 5.8941 1.9374 3.3399 3.2662 1.6578 1.4781 1.1347 1.0997 1.0499 1.0761 2.4515 2.6777 7.3259 6.9290 6.2376 6.8108 1.0814 1.0797 1.0329 1.0672 1.0651 1.0852 1.0859 1.0976 1.1040 1.0980 1.0849 1.0993 1.0889 1.0898 1.0915 1.0938 1.0999 1.0945 1.0661 1.0660 0.0043 0.0076 0.0126 0.0169 0.0279 0.0312 0.0419 0.0575 0.0802 0.0469 0.0667 0.0646 0.0851 0.0773 0.1176 0.0770 0.2116 0.2414 0.2591 0.2594 0.3624 0.3678 0.3884 0.3972 0.6556 0.5733 0.7165 0.7514 0.6544 0.9322 1.1286 1.0099 1.2083 1.2503 1.1542 1.3828 0.6155 1.3192 0.8480 0.9995 0.6459 1.1276 1.2392 1.5840 0.7178 0.8607 1.2162 1.7529 0.7415 1.4433 0.8335 1.3997 0.7727 2.2178 1.4973 1.5302 1.5819 1.5022 1.4288 1.3459 0.9222 1.2221 1.1168 1.0232 1.1158 0.9607 1.2270 1.1754 1.2548 1.5072 1.4714 1.2327 1.6957 1.6952 1.6545 1.5889 1.5521 1.4122 1.7763 1.5505 1.7075 1.6487 1.2555 1.2830 6.5632 2.1744 3.7642 3.8938 2.0148 1.8017 1.3982 1.3688 1.3314 1.3758 3.1604 3.5131 10.7153 10.2133 9.5297 10.5500 5.5157 5.5591 5.3339 5.5716 5.5730 5.8657 5.8969 6.0057 6.0457 6.0393 6.2390 6.3313 6.2995 6.3105 6.3466 6.3965 6.4845 6.4648 7.8940 7.9422 0.7736 1.1748 0.1694 0.4210 4.7106 4.8103 0.3204 2.4042 1.3178 8.8463 1.0055 32.3305 30.2148 46.6161 30.1131 102.3813 15.9553 2.4931 2.0419 3.6455 1.8876 8.1135 3.2177 5.1373 0.9302 4.2752 16.7474 11.3817 3.4155 3.5670 14.3417 1.6364 4.1492 12.2832 9.8806 9.8119 56.4252 6.3804 24.9470 8.0940 23.2410 12.5751 10.3837 33.4028 4.4198 19.9046 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