Gaussian 09 GINC-KIMIK2027 CBGUSER 000231000 EM64L-G09RevD.01 3-Jan-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 264.19079999999985 0 1 AuxInfo=1/0/N:11,21,9,7,5,4,6,8,16,17,15,19,20,13,10,14,18,12,2,3,1/E:(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:47OO1OCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;;s13s14;s14;s14;s3;s16s18;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20278.inp" -scrdir="/scratch/" chk=000231000.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 000231000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 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 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 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 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 21 21 10 12 12 18 21 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 34 35 36 37 38 13 15 39 15 16 17 40 19 41 20 42 19 20 43 44 45 46 47 1.4602 1.3804 1.2122 1.3722 1.4494 1.5346 1.5348 1.1076 1.1071 1.5345 1.107 1.1072 1.5323 1.108 1.1073 1.5352 1.1069 1.1071 1.5259 1.108 1.1105 1.5271 1.1076 1.1076 1.104 1.1044 1.096 1.0956 1.0959 1.4702 1.3442 1.0911 1.4617 1.4049 1.4157 1.1018 1.3964 1.0925 1.3855 1.0921 1.4008 1.4138 1.0848 1.0883 1.0984 1.0937 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|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 10 18 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 1 1 1 8 8 34 9 9 9 36 36 37 1 1 2 12 12 15 15 15 16 13 13 14 14 14 19 14 14 20 3 3 19 16 16 18 17 17 18 3 3 3 45 45 46 1 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 8 8 8 9 9 9 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 21 21 21 12 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 2 13 13 15 39 39 16 17 17 14 40 40 19 41 41 20 42 42 19 20 20 18 43 43 18 44 44 45 46 47 46 47 47 117.8527 118.0807 111.4061 109.8686 109.9027 109.8288 109.9223 105.7581 111.3868 109.9156 109.8683 109.8636 109.8384 105.8177 111.2137 109.727 109.8001 109.8794 110.064 106.0244 111.4899 109.9799 109.9489 109.7882 109.773 105.6986 111.0715 110.6173 110.3993 109.6494 109.344 105.61 111.7067 109.85 109.8687 109.6982 109.7091 105.8393 109.1358 108.997 101.13 112.6647 113.3683 110.8494 111.5984 111.1905 111.6154 107.4157 107.3597 107.4323 121.5786 108.8168 129.6033 120.6769 115.4013 123.9218 122.2401 118.8241 118.9358 125.2089 119.3316 115.4595 121.2368 119.7237 119.0395 120.974 119.5811 119.4449 125.7261 112.6318 121.6421 118.4973 119.9094 121.5933 118.7139 121.9028 119.3833 101.6733 110.3214 110.3218 110.9884 110.9897 112.0835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 21 21 18 18 18 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 2 2 12 12 39 39 16 16 17 17 15 15 17 17 15 15 16 16 14 14 41 41 14 14 42 42 3 3 20 20 3 3 19 19 1 1 1 1 1 3 3 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 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 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 10 10 12 12 18 18 21 21 21 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 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 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 34 35 2 13 19 20 45 46 47 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 14 40 14 40 13 40 13 40 19 41 19 41 20 42 20 42 18 43 18 43 18 44 18 44 16 43 16 43 17 44 17 44 -80.7747 42.6488 159.4797 -0.9927 179.3844 0.0236 -179.9749 179.9896 62.1802 -62.1993 -179.9738 58.0202 -58.032 -58.0311 179.9628 63.9106 57.9416 -64.0644 179.8833 -179.8841 58.3343 -57.8196 58.1502 -63.6314 -179.7853 -57.8108 -179.5924 64.2537 -179.9838 -57.9595 58.0326 -57.9477 64.0767 -179.9313 58.0572 -179.9185 -63.9264 -179.5073 58.4889 -58.04 -57.8143 -179.8181 63.653 58.5815 -63.4223 -179.9512 -179.998 -58.0316 58.009 57.8671 179.8334 -64.126 -57.9128 64.0535 -179.9059 -169.7571 69.0255 -57.8868 -47.1916 -168.409 64.6787 68.1598 -53.0576 -179.9699 60.0638 179.9799 -60.0715 -61.9898 57.9263 177.8749 -177.8513 -57.9353 62.0133 179.4335 -0.5667 -0.1496 179.8502 179.9905 0.0085 -0.0093 -179.9913 0.6776 -179.3398 -179.3435 0.6391 179.9938 0.0124 0.0149 -179.9665 179.9936 0.0034 -0.0268 179.983 0.0028 -179.9913 179.9843 -0.0098 0.0203 -179.9896 -179.9895 0.0006 179.9921 -0.014 -0.0095 179.9844 179.9966 0.0063 -0.002 -179.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79920 LenC2= 10807 LenP2D= 33355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.03D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00300 0.00309 0.00318 0.00332 0.00405 0.00411 0.00752 0.01038 0.01159 0.01239 0.01747 0.01948 0.01974 0.01998 0.02048 0.02050 0.02055 0.02064 0.02068 0.02091 0.02095 0.02111 0.02159 0.02814 0.03408 0.03420 0.03440 0.03480 0.03526 0.03620 0.04760 0.04769 0.04773 0.04785 0.04808 0.04819 0.05116 0.05480 0.05549 0.05599 0.06081 0.08169 0.08319 0.08400 0.08418 0.08423 0.08435 0.09913 0.10612 0.11661 0.11993 0.12196 0.12249 0.12268 0.12276 0.12288 0.13873 0.14786 0.15881 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16037 0.16319 0.19976 0.21691 0.21903 0.21910 0.21914 0.21918 0.21981 0.21990 0.22211 0.22758 0.23258 0.23898 0.24562 0.24943 0.25002 0.25556 0.25778 0.27838 0.28951 0.28986 0.29007 0.29118 0.29583 0.29829 0.30603 0.32521 0.32724 0.32819 0.32847 0.32854 0.32861 0.32892 0.32896 0.32906 0.32913 0.32927 0.32938 0.33166 0.33202 0.33493 0.33855 0.34076 0.34136 0.34152 0.34253 0.34390 0.34448 0.34562 0.34602 0.34723 0.35020 0.35475 0.36772 0.37182 0.39319 0.40576 0.41320 0.44216 0.44759 0.45168 0.48027 0.48738 0.51076 0.57080 0.87245 RFO step: Lambda=-6.29956308D-08. 1 2 3 0.00152485 0.00000273 0.00000000 0.00000118 0.00000039 0.00000039 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 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 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 2.81652 2.66161 2.38130 2.64201 2.77217 2.92011 2.92070 2.09702 2.09784 2.92038 2.09835 2.09801 2.92232 2.09722 2.09842 2.92128 2.09832 2.09798 2.90094 2.09307 2.09066 2.91794 2.09624 2.09635 2.08884 2.08491 2.09098 2.08940 2.09106 2.78370 2.58988 2.06798 2.76674 2.69071 2.69942 2.07950 2.65859 2.07012 2.64961 2.07213 2.68574 2.68095 2.06738 2.06709 2.07771 2.09175 2.09180 2.02746 2.05802 1.97716 1.90880 1.90692 1.90607 1.90607 1.85483 1.97655 1.90730 1.90828 1.90627 1.90711 1.85435 1.96624 1.90613 1.90490 1.91292 1.91260 1.85788 1.97830 1.90784 1.90824 1.90556 1.90607 1.85370 1.95176 1.91461 1.91636 1.90218 1.90255 1.87469 1.97186 1.90540 1.90483 1.91192 1.91185 1.85425 1.93807 1.89906 1.81395 1.93647 1.94713 1.92517 1.93671 1.94726 1.93677 1.88137 1.87756 1.88136 2.14640 1.91731 2.21946 2.10519 2.02681 2.15118 2.15564 2.07473 2.05281 2.22773 2.02436 2.03110 2.12168 2.09020 2.07131 2.12233 2.07777 2.08309 2.17506 2.01413 2.09399 2.08663 2.08533 2.11123 2.08893 2.12328 2.07098 1.83311 1.94121 1.94170 1.91528 1.91499 1.91595 -1.51267 0.62355 2.67480 -0.02957 3.11803 0.00158 -3.13990 3.13734 1.06659 -1.07519 3.13610 1.00685 -1.01605 -1.01659 3.13735 1.11445 1.00697 -1.12228 3.13801 -3.12771 1.02554 -0.99906 1.02345 -1.10648 -3.13108 -0.99811 -3.12805 1.13054 -3.13381 -1.00390 1.01850 -1.00399 1.12592 -3.13487 1.01768 -3.13559 -1.11319 3.12838 1.01579 -1.04056 -1.02871 -3.14129 1.08554 1.00408 -1.10850 3.11833 3.14001 -1.01123 1.00857 1.00882 3.14077 -1.12261 -1.01110 1.12085 3.14066 -3.05253 1.11628 -1.03789 -0.93275 -3.04713 1.08189 1.10843 -1.00595 3.12307 1.04209 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0.00011 -0.00024 -0.00014 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00052 -0.00009 0.00023 -0.00002 0.00027 0.00013 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00016 0.00005 -0.00021 0.00010 -0.00002 -0.00008 0.00002 -0.00003 0.00002 0.00004 0.00010 -0.00013 -0.00004 -0.00001 0.00006 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00004 -0.00173 -0.00215 -0.00192 0.00064 0.00051 0.00039 0.00031 -0.00008 -0.00006 -0.00014 0.00100 0.00096 0.00096 0.00094 0.00091 0.00091 0.00094 0.00090 0.00091 0.00000 0.00013 0.00009 0.00007 0.00021 0.00017 0.00004 0.00018 0.00014 0.00040 0.00043 0.00044 0.00043 0.00046 0.00048 0.00042 0.00045 0.00046 -0.00030 -0.00067 -0.00047 -0.00037 -0.00074 -0.00055 -0.00038 -0.00076 -0.00056 0.00026 0.00026 0.00025 0.00023 0.00023 0.00021 0.00022 0.00022 0.00021 -0.00159 -0.00112 -0.00146 -0.00126 -0.00078 -0.00112 -0.00150 -0.00102 -0.00137 -0.00017 -0.00020 -0.00020 -0.00018 -0.00021 -0.00021 -0.00017 -0.00019 -0.00019 0.00018 0.00027 0.00004 0.00014 -0.00001 -0.00015 -0.00011 -0.00025 -0.00095 -0.00081 -0.00094 -0.00080 0.00001 -0.00013 0.00000 -0.00014 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00013 0.00010 -0.00001 0.00000 0.00000 0.00001 -0.00008 -0.00004 0.00001 0.00004 0.00009 0.00007 0.00000 -0.00001 2.81678 2.66128 2.38131 2.64196 2.77211 2.92009 2.92067 2.09703 2.09785 2.92039 2.09836 2.09802 2.92226 2.09720 2.09844 2.92127 2.09834 2.09799 2.90089 2.09308 2.09074 2.91793 2.09625 2.09635 2.08882 2.08487 2.09100 2.08943 2.09108 2.78384 2.58984 2.06801 2.76681 2.69073 2.69941 2.07951 2.65860 2.07013 2.64964 2.07215 2.68580 2.68095 2.06740 2.06709 2.07773 2.09177 2.09182 2.02767 2.05814 1.97712 1.90876 1.90695 1.90607 1.90612 1.85483 1.97659 1.90730 1.90826 1.90627 1.90708 1.85435 1.96622 1.90614 1.90494 1.91282 1.91266 1.85789 1.97828 1.90786 1.90823 1.90557 1.90605 1.85370 1.95204 1.91467 1.91627 1.90229 1.90231 1.87454 1.97187 1.90541 1.90482 1.91191 1.91186 1.85424 1.93755 1.89897 1.81419 1.93645 1.94740 1.92530 1.93670 1.94726 1.93679 1.88136 1.87758 1.88135 2.14655 1.91736 2.21925 2.10530 2.02679 2.15109 2.15565 2.07470 2.05283 2.22777 2.02445 2.03097 2.12164 2.09019 2.07136 2.12236 2.07778 2.08304 2.17506 2.01415 2.09398 2.08666 2.08534 2.11119 2.08890 2.12326 2.07102 1.83312 1.94124 1.94171 1.91525 1.91494 1.91598 -1.51440 0.62140 2.67288 -0.02893 3.11855 0.00197 -3.13959 3.13725 1.06653 -1.07533 3.13709 1.00781 -1.01508 -1.01565 3.13826 1.11536 1.00791 -1.12137 3.13892 -3.12771 1.02567 -0.99896 1.02353 -1.10628 -3.13091 -0.99807 -3.12787 1.13069 -3.13342 -1.00347 1.01894 -1.00356 1.12638 -3.13439 1.01810 -3.13514 -1.11273 3.12808 1.01512 -1.04104 -1.02908 3.14115 1.08499 1.00370 -1.10926 3.11777 3.14027 -1.01097 1.00882 1.00905 3.14099 -1.12240 -1.01087 1.12107 3.14086 -3.05412 1.11516 -1.03935 -0.93401 -3.04791 1.08077 1.10693 -1.00697 3.12170 1.04191 3.14021 -1.04463 -1.08638 1.01192 3.11026 -3.11377 -1.01548 1.08286 3.13386 -0.00881 -0.00155 3.13898 3.13824 -0.00226 -0.00220 3.14048 -0.00248 3.13802 3.14012 -0.00257 -3.14033 0.00103 0.00027 -3.14156 3.14059 -0.00104 -0.00005 3.14150 -0.00032 3.14142 3.14150 0.00006 -0.00010 -3.14157 3.14154 0.00007 -3.14140 0.00003 0.00017 -3.14159 -3.14158 -0.00010 0.00004 3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.007437 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.494866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 21 21 10 12 12 18 21 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 34 35 36 37 38 13 15 39 15 16 17 40 19 41 20 42 19 20 43 44 45 46 47 1.4904 1.4085 1.2601 1.3981 1.467 1.5453 1.5456 1.1097 1.1101 1.5454 1.1104 1.1102 1.5464 1.1098 1.1104 1.5459 1.1104 1.1102 1.5351 1.1076 1.1063 1.5441 1.1093 1.1093 1.1054 1.1033 1.1065 1.1057 1.1065 1.4731 1.3705 1.0943 1.4641 1.4239 1.4285 1.1004 1.4069 1.0955 1.4021 1.0965 1.4212 1.4187 1.094 1.0939 1.0995 1.1069 1.1069 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 18 5 5 5 6 6 22 4 4 4 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 1 1 1 8 8 34 9 9 9 36 36 37 1 1 2 12 12 15 15 15 16 13 13 14 14 14 19 14 14 20 3 3 19 16 16 18 17 17 18 3 3 3 45 45 46 1 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 8 8 8 9 9 9 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 21 21 21 12 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 2 13 13 15 39 39 16 17 17 14 40 40 19 41 41 20 42 42 19 20 20 18 43 43 18 44 44 45 46 47 46 47 47 116.165 117.9161 113.283 109.3661 109.2583 109.2098 109.2096 106.2742 113.248 109.2802 109.3363 109.2211 109.2695 106.2463 112.6574 109.2133 109.1425 109.602 109.5837 106.4489 113.3484 109.311 109.3341 109.1803 109.2099 106.2089 111.8275 109.6992 109.7994 108.987 109.0079 107.4116 112.9795 109.1716 109.1385 109.5452 109.5409 106.2407 111.0433 108.808 103.9319 110.9515 111.5623 110.3042 110.9656 111.5697 110.9686 107.7948 107.5763 107.7942 122.9795 109.8537 127.1658 120.6187 116.1279 123.2533 123.509 118.8733 117.6176 127.6395 115.987 116.3734 121.5631 119.7597 118.6772 121.6006 119.0472 119.3522 124.6218 115.4012 119.977 119.5548 119.4807 120.9645 119.6868 121.6547 118.6585 105.0292 111.2234 111.251 109.7377 109.7209 109.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 21 21 18 18 18 6 6 6 22 22 22 23 23 23 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 1 1 2 2 12 12 39 39 16 16 17 17 15 15 17 17 15 15 16 16 14 14 41 41 14 14 42 42 3 3 20 20 3 3 19 1 1 1 1 1 3 3 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 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 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 10 10 12 12 18 18 21 21 21 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 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 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 34 35 2 13 19 20 45 46 47 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 1 34 35 1 34 35 1 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 14 40 14 40 13 40 13 40 19 41 19 41 20 42 20 42 18 43 18 43 18 44 18 44 16 43 16 43 17 44 17 -86.6694 35.727 153.2546 -1.6941 178.6501 0.0905 -179.9031 179.7563 61.1109 -61.6041 179.6851 57.6883 -58.2152 -58.2463 179.7569 63.8534 57.6951 -64.3017 179.7948 -179.2046 58.7589 -57.2417 58.6396 -63.3968 -179.3975 -57.1874 -179.2239 64.7754 -179.5543 -57.5191 58.3557 -57.5245 64.5107 -179.6146 58.3088 -179.6561 -63.7813 179.2428 58.2005 -59.6199 -58.9405 180.0172 62.1968 57.5296 -63.5126 178.667 179.9092 -57.9394 57.7871 57.8012 179.9527 -64.3209 -57.9315 64.2199 179.9463 -174.8972 63.958 -59.4665 -53.4429 -174.5876 61.9878 63.5081 -57.6366 178.9388 59.7072 179.9321 -59.8417 -62.2346 57.9903 178.2165 -178.3966 -58.1716 62.0545 179.5464 -0.5201 -0.0912 179.8423 179.8084 -0.1213 -0.1201 179.9501 -0.0878 179.8417 179.9692 -0.1013 -179.9285 0.0663 0.0152 -179.99 179.9428 -0.059 -0.0036 179.9947 -0.0181 179.993 179.987 -0.0018 -0.0048 -179.9984 179.9969 0.0033 -179.9841 0.0046 0.0092 -180.0021 -180.004 -0.0102 0.0021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:11,21,9,7,5,4,6,8,16,17,15,19,20,13,10,14,18,12,2,3,1/E:(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:47OO1OCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;;s13s14;s14;s14;s3;s16s18;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264402 0.000000 8.770950 8.553289 0.000000 4.958509 5.384416 12.981801 0.000000 6.283048 6.713733 14.499044 1.534596 0.000000 3.789467 4.448290 12.273840 1.534772 2.535692 0.000000 7.491733 7.790909 15.313861 2.535159 1.534480 3.900248 0.000000 2.433382 3.188304 10.744193 2.530887 3.896469 1.532297 5.066044 0.000000 8.802063 9.123614 16.813002 3.901527 2.537241 5.072932 1.535233 6.394709 0.000000 1.460206 2.709828 10.202701 3.885698 5.057100 2.521419 6.382736 1.525895 7.594335 0.000000 10.025183 10.259338 17.703337 5.069585 3.897522 6.395389 2.534431 7.600471 1.527136 8.899945 0.000000 1.380409 1.212205 7.952669 5.572775 6.963442 4.557090 8.074564 3.129119 9.438903 2.433348 10.591995 0.000000 2.318664 2.429630 6.533057 6.789701 8.234520 5.853578 9.276975 4.361052 10.687914 3.692148 11.784842 1.470200 0.000000 4.808042 4.398829 4.159475 9.045126 10.534208 8.251304 11.450576 6.738065 12.912581 6.175504 13.903063 3.830339 2.491786 0.000000 3.582088 2.937161 5.618778 7.743304 9.206943 6.908571 10.169328 5.421060 11.605463 4.857530 12.638839 2.446409 1.344202 1.461673 0.000000 5.110248 5.285904 3.702421 9.515080 11.002775 8.692739 11.935286 7.177000 13.395528 6.560761 14.395913 4.456546 2.987539 1.404895 2.510213 0.000000 6.041732 5.228196 3.599597 10.040980 11.528365 9.321141 12.379591 7.828254 13.849202 7.334419 14.784322 4.915893 3.740448 1.415737 2.477126 2.429542 0.000000 7.416586 7.191445 1.372199 11.654172 13.165662 10.920390 14.011171 9.392602 15.501427 8.841524 16.422633 6.580661 5.164890 2.793410 4.254702 2.403858 2.408382 0.000000 6.486498 6.648878 2.467767 10.842177 12.338808 10.057658 13.230960 8.540322 14.704345 7.941901 15.666844 5.850744 4.382815 2.440942 3.790392 1.396365 2.814353 1.400788 0.000000 7.241622 6.591776 2.318341 11.301630 12.804803 10.601395 13.627637 9.090512 15.113374 8.589224 16.018625 6.201447 4.923086 2.437765 3.757905 2.808797 1.385454 1.413770 2.457402 0.000000 9.356970 9.450736 1.449433 13.628770 15.137573 12.904101 15.962040 11.384038 17.454458 10.814316 18.350378 8.711459 7.248315 5.087640 6.531672 4.269479 4.823431 2.419959 2.875893 3.664395 0.000000 5.123436 5.095163 12.737442 1.107614 2.176501 2.176144 2.766663 2.762477 4.195570 4.177747 5.190244 5.466615 6.686476 8.798729 7.484875 9.402165 9.674862 11.418253 10.720302 10.952730 13.477479 0.000000 5.040916 5.726273 12.747234 1.107147 2.176588 2.176993 2.766294 2.761040 4.195325 4.182537 5.189832 5.726443 6.778594 8.965178 7.762513 9.313607 10.004857 11.452394 10.589134 11.199132 13.313557 1.765969 0.000000 6.436517 7.191393 14.836867 2.176650 1.107010 2.767616 2.175882 4.191493 2.768020 5.179937 4.190174 7.298980 8.533163 10.908017 9.608287 11.261399 11.989130 13.505606 12.589623 13.241889 15.390784 3.093906 2.541033 0.000000 6.501096 6.699210 14.827515 2.176201 1.107219 2.767058 2.175717 4.192054 2.768583 5.176105 4.190386 7.096468 8.459568 10.770818 9.384660 11.333998 11.714243 13.475766 12.699344 13.033207 15.531910 2.539147 3.093558 1.766240 0.000000 4.139801 4.422495 12.657389 2.175108 2.767623 1.107974 4.193934 2.174890 5.193217 2.751842 6.578078 4.755163 6.163687 8.548320 7.140513 9.106105 9.546535 11.289529 10.494612 10.872784 13.362219 2.535133 3.093247 3.093771 2.536359 0.000000 4.040534 5.142090 12.673485 2.175571 2.764402 1.107340 4.192495 2.176778 5.190008 2.760571 6.575986 5.056572 6.268691 8.725588 7.436942 9.020150 9.887341 11.330219 10.366199 11.127524 13.202691 3.092925 2.541208 2.533815 3.087497 1.769513 0.000000 7.547790 8.032025 15.116645 2.767508 2.177292 4.195896 1.106902 5.186082 2.175497 6.568903 2.765949 8.182543 9.270042 11.388657 10.185081 11.776493 12.351365 13.844919 13.025599 13.543818 15.694924 3.090549 2.536424 2.541256 3.093682 4.736608 4.394602 0.000000 7.603299 7.595519 15.108612 2.767669 2.177013 4.195540 1.107060 5.186983 2.175420 6.566028 2.766137 8.003191 9.203152 11.258406 9.975467 11.846816 12.086023 13.816927 13.132590 13.341159 15.834326 2.536729 3.090233 3.093585 2.539608 4.392871 4.734913 1.764639 0.000000 2.585781 3.731123 10.449419 2.776866 4.204140 2.184302 5.200026 1.107974 6.591758 2.166327 7.695529 3.386072 4.333099 6.620498 5.439158 6.896579 7.773085 9.130850 8.205677 8.953608 10.993957 3.100421 2.544753 4.403155 4.745418 3.099740 2.548107 5.081174 5.380908 0.000000 2.748433 2.665031 10.437363 2.770968 4.200336 2.183460 5.193933 1.110537 6.587113 2.164315 7.689514 2.928302 4.189535 6.393704 5.035700 7.016720 7.343077 9.088050 8.374987 8.642962 11.192188 2.538538 3.090134 4.742112 4.401847 2.545333 3.101188 5.372082 5.075253 1.767229 0.000000 8.959824 9.113775 17.098034 4.196359 2.768934 5.193173 2.176843 6.579807 1.107643 7.674848 2.167793 9.538318 10.863134 13.107249 11.747856 13.669814 14.005247 15.766605 15.009096 15.308320 17.798488 4.395499 4.737184 3.091714 2.538041 5.074394 5.369691 3.092990 2.538918 6.950334 6.718264 0.000000 8.912714 9.481253 17.105463 4.196351 2.769009 5.193358 2.177015 6.579140 1.107552 7.677226 2.167864 9.689607 10.920091 13.219700 11.926822 13.609057 14.235473 15.791473 14.915695 15.485820 17.674713 4.737483 4.395724 2.537639 3.092795 5.374929 5.071454 2.539778 3.093081 6.720758 6.945696 1.767262 0.000000 2.097779 2.475874 10.476346 4.280351 5.313467 2.881091 6.684048 2.201271 7.813477 1.104045 9.157164 2.603648 3.988610 6.377632 4.989021 6.926336 7.421434 9.108625 8.315945 8.726917 11.183169 4.438088 4.808026 5.519752 5.200893 2.666584 3.246175 7.034779 6.787679 3.099995 2.496255 7.738076 7.955878 0.000000 1.993614 3.712100 10.649213 4.237714 5.232120 2.802777 6.625944 2.210179 7.731833 1.104400 9.092117 3.242798 4.288161 6.763891 5.550710 6.958393 8.008865 9.311768 8.299416 9.198229 11.139727 4.770115 4.448151 5.117912 5.400444 3.107412 2.584284 6.763753 6.979715 2.582834 3.112506 7.847403 7.655488 1.818391 0.000000 10.154703 10.159011 17.577655 5.233626 4.227927 6.620696 2.804305 7.726969 2.182999 9.075532 1.095977 10.585400 11.775783 13.795823 12.533304 14.373017 14.590357 16.308561 15.634600 15.826977 18.290667 5.118952 5.414560 4.760878 4.421132 6.744838 6.971396 3.127784 2.582299 7.865362 7.657486 2.536885 3.091579 9.274855 9.393606 0.000000 10.943018 11.196358 18.756405 6.003417 4.708326 7.241974 3.492481 8.524672 2.177662 9.762278 1.095648 11.543678 12.767140 14.924291 13.640971 15.416067 15.814854 17.467451 16.698500 17.061547 19.399646 6.173525 6.173282 4.868299 4.868635 7.347764 7.344940 3.775877 3.775781 8.659098 8.653779 2.504743 2.504921 9.976755 9.899202 1.766470 0.000000 10.113424 10.489913 17.584989 5.233825 4.228232 6.621104 2.804584 7.726626 2.183145 9.077807 1.095890 10.722037 11.828498 13.902780 12.701255 14.315437 14.811468 16.332710 15.545160 15.998723 18.170443 5.415390 5.118859 4.421735 4.761372 6.973883 6.744821 2.582515 3.128487 7.663583 7.857830 3.091632 2.537359 9.457486 9.234287 1.766031 1.766588 0.000000 2.405010 3.321750 6.458077 7.023926 8.453309 6.060430 9.512394 4.589588 10.911966 3.864875 12.020450 2.174413 1.091066 2.810712 2.152725 2.758834 4.204795 5.133920 4.106018 5.191904 6.965308 7.068001 6.888490 8.628806 8.772252 6.496320 6.305069 9.414092 9.546334 4.367361 4.647974 11.161742 11.048818 4.366687 4.208759 12.095776 12.996232 11.991917 0.000000 3.985006 2.653058 6.128091 7.713654 9.144577 6.936842 10.070745 5.519825 11.489327 5.049162 12.498390 2.651517 2.114718 2.176056 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8.976835 9.329037 17.184224 3.965098 2.582945 5.164508 1.545875 6.503969 0.000000 1.490437 2.766113 10.416543 3.935467 5.133571 2.552119 6.479641 1.535112 7.716328 0.000000 10.220423 10.522035 18.114318 5.157299 3.961321 6.505436 2.576387 7.730349 1.544106 9.040918 0.000000 1.408461 1.260129 8.090344 5.723155 7.104839 4.638270 8.269796 3.245060 9.634784 2.460995 10.828895 0.000000 2.358591 2.449626 6.682637 6.951295 8.396231 5.955834 9.487235 4.474404 10.903844 3.741534 12.037457 1.473068 0.000000 4.902052 4.399766 4.248356 9.251225 10.729116 8.386625 11.706207 6.896067 13.164170 6.267700 14.201030 3.870418 2.544139 0.000000 3.645586 2.937603 5.709902 7.929099 9.375292 7.014561 10.403797 5.562164 11.832043 4.917460 12.915950 2.470771 1.370506 1.464098 0.000000 5.276577 5.360435 3.755357 9.789810 11.290964 8.924730 12.260765 7.396271 13.735959 6.743972 14.763166 4.557873 3.088806 1.423860 2.544155 0.000000 6.127640 5.196276 3.676251 10.233404 11.691448 9.424720 12.620452 7.978012 14.071286 7.403540 15.067475 4.947391 3.795089 1.428474 2.490766 2.440014 0.000000 7.601018 7.246944 1.398093 11.942755 13.452010 11.149616 14.350484 9.629153 15.842813 9.028834 16.803888 6.692820 5.290919 2.853291 4.316533 2.443702 2.439041 0.000000 6.670666 6.719721 2.496485 11.134917 12.647865 10.309432 13.576363 8.774614 15.066657 8.143999 16.054888 5.959797 4.493503 2.470572 3.829656 1.406865 2.823256 1.421232 0.000000 7.363783 6.584425 2.380964 11.525898 13.005315 10.744461 13.900586 9.270120 15.371276 8.698312 16.333351 6.261223 5.005776 2.470922 3.790757 2.824036 1.402112 1.418695 2.459165 0.000000 9.560110 9.537465 1.466971 13.945801 15.472639 13.178803 16.335497 11.638037 17.845787 11.036983 18.768786 8.841406 7.381420 5.159584 6.605698 4.301075 4.892629 2.455015 2.895154 3.728241 0.000000 5.215039 5.302513 12.970229 1.109694 2.180934 2.179183 2.813220 2.803604 4.257850 4.231449 5.280444 5.612260 6.817736 8.957084 7.644832 9.603895 9.826421 11.629084 10.926895 11.120540 13.697966 0.000000 5.154306 5.980900 13.178809 1.110130 2.179861 2.179505 2.807379 2.792293 4.248710 4.216210 5.269673 5.925713 7.001896 9.269421 8.035746 9.669432 10.318208 11.853310 10.973104 11.549494 13.732745 1.776022 0.000000 6.567313 7.319826 15.218450 2.180343 1.110398 2.808548 2.179704 4.244634 2.807904 5.244205 4.247457 7.435980 8.711551 11.136338 9.791552 11.603487 12.181869 13.852532 12.965507 13.485516 15.804867 3.096278 2.536480 0.000000 6.620437 6.781836 15.041843 2.180938 1.110220 2.813486 2.180201 4.256497 2.814735 5.262455 4.253188 7.193715 8.568888 10.881863 9.477728 11.553037 11.772119 13.664945 12.930353 13.123765 15.778315 2.535568 3.096035 1.776332 0.000000 4.193979 4.398910 12.785533 2.179308 2.815745 1.109802 4.257070 2.185089 5.291997 2.790015 6.694129 4.758871 6.183057 8.567079 7.136491 9.240804 9.510153 11.391885 10.640944 10.873273 13.523300 2.528356 3.094300 3.140426 2.591414 0.000000 4.133681 5.210904 13.016650 2.178859 2.802983 1.110436 4.244981 2.185326 5.271945 2.778777 6.675414 5.140894 6.403109 8.911657 7.571542 9.327802 10.035914 11.640028 10.707616 11.330538 13.578191 3.093841 2.537235 2.571788 3.128047 1.778382 0.000000 7.699840 8.299886 15.575734 2.806974 2.180860 4.248893 1.110384 5.262906 2.179581 6.650110 2.801713 8.406466 9.519307 11.715137 10.480010 12.159455 12.683740 14.270486 13.438465 13.914486 16.148349 3.132976 2.575642 2.538070 3.096234 4.787995 4.437751 0.000000 7.752364 7.837118 15.413432 2.813816 2.181025 4.256808 1.110204 5.279532 2.179832 6.670327 2.803133 8.200853 9.397553 11.482990 10.196470 12.120880 12.300386 14.098492 13.414380 13.574103 16.132583 2.589717 3.135729 3.095998 2.533994 4.450461 4.784400 1.775874 0.000000 2.684112 4.019194 10.874340 2.807180 4.246745 2.184706 5.271220 1.107604 6.678365 2.165583 7.804214 3.604502 4.566809 6.934102 5.727128 7.249295 8.100001 9.530989 8.581093 9.312730 11.394125 3.135756 2.568369 4.434843 4.789130 3.100737 2.542036 5.143913 5.460149 0.000000 2.763860 2.874335 10.592113 2.819428 4.263703 2.185045 5.293895 1.106330 6.704854 2.164908 7.833449 3.021779 4.243521 6.478335 5.129514 7.131445 7.431766 9.221269 8.493017 8.744727 11.324939 2.594789 3.135932 4.793344 4.461592 2.534057 3.100815 5.464547 5.184454 1.784405 0.000000 9.128799 9.272310 17.384011 4.253845 2.810052 5.284703 2.178651 6.690323 1.109282 7.803764 2.181934 9.702742 11.039730 13.291928 11.916231 13.954861 14.141731 16.027166 15.307361 15.475035 18.114464 4.451730 4.784098 3.128489 2.585432 5.176812 5.451123 3.093675 2.533598 7.036785 6.834496 0.000000 9.082526 9.664724 17.526603 4.247905 2.808362 5.276557 2.178264 6.675573 1.109338 7.784664 2.181921 9.875363 11.141887 13.491369 12.158041 13.986870 14.474754 16.177159 15.327012 15.772856 18.127120 4.786849 4.436235 2.576058 3.136517 5.467673 5.147816 2.533472 3.093533 6.792982 7.047711 1.774669 0.000000 2.122620 2.427882 10.619030 4.279342 5.327975 2.846399 6.728363 2.189044 7.877743 1.105364 9.247628 2.575982 3.992024 6.402796 4.984031 7.058081 7.406254 9.223677 8.461079 8.751772 11.347305 4.458773 4.800193 5.511644 5.223657 2.632512 3.184700 7.067441 6.850251 3.092350 2.500208 7.808875 7.998069 0.000000 2.056811 3.755449 10.960463 4.256297 5.285454 2.818694 6.689672 2.195153 7.825923 1.103286 9.199499 3.288347 4.388116 6.922042 5.653967 7.233827 8.136291 9.592905 8.606655 9.379895 11.474266 4.793848 4.439662 5.160889 5.475002 3.152098 2.589328 6.804596 7.050424 2.536666 3.096347 7.955539 7.736726 1.812578 0.000000 10.340589 10.426327 17.924099 5.316749 4.283774 6.724670 2.842381 7.854026 2.198013 9.216500 1.106497 10.816399 12.007830 14.058970 12.790484 14.688983 14.841382 16.630958 15.960087 16.097616 18.634491 5.205765 5.491568 4.811915 4.474887 6.853357 7.065088 3.162649 2.616060 7.973328 7.800448 2.548596 3.108236 9.373232 9.501452 0.000000 11.146527 11.444304 19.168124 6.098017 4.781635 7.361218 3.540191 8.662790 2.205005 9.911985 1.105664 11.777184 13.020015 15.217416 13.910396 15.790740 16.083997 17.848546 17.095630 17.364932 19.828447 6.270921 6.259662 4.935821 4.942945 7.475129 7.453430 3.818875 3.819474 8.774643 8.805013 2.529983 2.531085 10.072068 10.017570 1.787344 0.000000 10.301041 10.780445 18.065418 5.313472 4.283607 6.719426 2.843496 7.842916 2.198085 9.201534 1.106542 10.974078 12.104168 14.250775 13.019276 14.721580 15.162942 16.778531 15.981119 16.387911 18.649045 5.498551 5.191263 4.470891 4.816883 7.077902 6.833297 2.615672 3.166231 7.759408 7.990751 3.108260 2.547450 9.533515 9.319004 1.785564 1.787373 0.000000 2.457299 3.365260 6.634433 7.194350 8.647254 6.199544 9.733688 4.701254 11.155634 3.947047 12.284294 2.187984 1.094328 2.875078 2.172701 2.883706 4.276554 5.290841 4.249481 5.298926 7.124211 7.187110 7.102080 8.856422 8.929384 6.574747 6.499439 9.660726 9.736227 4.572337 4.671365 11.377772 11.311668 4.422973 4.369263 12.327395 13.270598 12.267837 0.000000 3.986621 2.571063 6.230239 7.838849 9.231418 6.956445 10.245367 5.605318 11.640178 5.029123 12.717545 2.617803 2.100203 2.187671 1.100424 3.496350 2.655956 4.881117 4.658159 4.056810 7.282911 7.447170 8.075837 9.734281 9.223694 6.931282 7.619630 10.422540 9.956222 5.945880 5.023854 11.637181 12.036789 4.888104 5.886964 12.525975 13.694225 12.902109 3.105206 0.000000 4.693110 5.245153 4.647236 9.274228 10.765374 8.383154 11.758605 6.860165 13.222356 6.183124 14.270376 4.247696 2.810326 2.185370 2.788967 1.095458 3.439420 3.429908 2.158338 3.919422 4.946480 9.196336 9.084370 10.994758 11.091667 8.785725 8.687081 11.604216 11.705360 6.613937 6.737798 13.491677 13.402560 6.626253 6.553565 14.268241 15.289277 14.185450 2.236651 3.870077 0.000000 6.258061 4.925640 4.542538 10.077915 11.488089 9.293387 12.404768 7.923667 13.822762 7.393179 14.813053 4.949670 4.057419 2.182643 2.687387 3.434921 1.096524 3.430706 3.919780 2.162297 5.854128 9.592179 10.265166 12.044651 11.480321 9.269056 9.981618 12.551838 12.020815 8.173873 7.279018 13.819859 14.282441 7.257383 8.213437 14.533230 15.811207 14.978367 4.763141 2.381369 4.349568 0.000000 7.162877 7.505948 2.786554 11.639217 13.151853 10.820447 14.070947 9.286289 15.561971 8.652572 16.540488 6.629278 5.159034 3.453820 4.707624 2.165879 3.917206 2.194703 1.094012 3.456587 2.590481 11.501672 11.394361 13.405287 13.500523 11.229121 11.138363 13.863670 13.965573 8.989643 9.097898 15.860322 15.769286 9.064267 9.010379 16.492942 17.582951 16.406967 4.705622 5.620702 2.470959 5.013728 0.000000 8.303692 7.320147 2.561010 12.324072 13.785670 11.575106 14.650685 10.130974 16.111571 9.587955 17.046600 7.130896 5.958372 3.469418 4.674458 3.917652 2.184543 2.167422 3.441068 1.093859 4.025376 11.855497 12.389596 14.314759 13.858681 11.647550 12.209577 14.700124 14.266349 10.223789 9.539629 16.177723 16.559893 9.569918 10.313140 16.758219 18.074927 17.131735 6.334343 4.750576 5.012931 2.513780 4.350323 0.000000 10.636585 10.532838 2.048741 14.989875 16.519345 14.240551 17.361902 12.699923 18.877015 12.108827 19.779238 9.882056 8.430998 6.135768 7.595315 5.365527 5.709790 3.327058 3.965930 4.429216 1.099476 14.713383 14.780127 16.871238 16.816369 14.570882 14.658071 17.175438 17.131886 12.463885 12.357650 19.140612 19.178224 12.395998 12.560493 19.619648 20.843904 19.658772 8.208777 8.207752 6.042218 6.591159 3.684639 4.484558 0.000000 9.363838 9.495219 2.133750 13.954404 15.462353 13.093834 16.401065 11.566354 17.890033 10.846755 18.876424 8.731877 7.270115 5.210038 6.605688 4.224935 5.122604 2.778646 2.880363 4.097263 1.106905 13.784850 13.749597 15.726456 15.761398 13.432991 13.415787 16.221646 16.265313 11.329796 11.344945 18.151887 18.111329 11.156810 11.195587 18.800556 19.918960 18.763243 6.926722 7.353757 4.737373 6.123981 2.384617 4.522642 1.804464 0.000000 9.371973 9.499254 2.134111 13.568280 15.105660 12.886339 15.901349 11.340250 17.424780 10.848840 18.293223 8.737386 7.276730 5.216129 6.611742 4.231494 5.127517 2.782541 2.886288 4.100918 1.106930 13.328137 13.277737 15.433409 15.480051 13.310383 13.280002 15.648557 15.705038 11.003629 11.038547 17.753271 17.702059 11.253366 11.277777 18.164957 19.364399 18.116851 6.934340 7.358853 4.744301 6.128593 2.390511 4.524830 1.804299 1.810977 0.000000 0.9513964 0.0519945 0.0513832 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= 227 227 228 228 228 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 15931 NPrTT= 79920 LenC2= 10637 LenP2D= 32862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 228 228 228 228 228 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -925.481937874348 -925.556756284365 -0.074818410017 -925.795680576686 -0.238924292320 -924.729167286203 1.066513290483 -925.826667586076 -1.097500299873 -925.938624718048 -0.111957131972 -925.941809595149 -0.003184877102 -925.942299034393 -0.000489439243 -925.942401507042 -0.000102472649 -925.942414813177 -0.000013306136 -925.942594237684 -0.000179424506 -925.942594164032 0.000000073652 -925.942594491794 -0.000000327762 -925.942594512950 -0.000000021157 -925.942594549232 -0.000000036282 -925.942594549969 -0.000000000737 -925.942594550000 -0.000000000031 -925.942594550037 -0.000000000036 -925.942594550 18 9.221482661777e+02 -5.075088281348e+03 1.768190138441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.82627872e-01 9.23090590e-01 -8.50834280e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 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 1 -0.009495358 0.010318157 -0.020431057 0.019018105 -0.038819291 0.058001839 -0.010504618 0.001777776 0.004367324 0.001521929 -0.004361272 -0.003070595 -0.002036557 0.004288363 0.003926609 -0.001616903 0.002175777 0.002833656 0.003028550 -0.003962259 -0.003249301 0.000369337 -0.002097814 0.002727160 0.000832207 0.000524246 0.000663300 -0.001312311 0.002112626 -0.004585213 0.006146441 -0.000140697 0.000113778 -0.023172331 0.029644415 -0.039739001 0.017545748 -0.001413319 -0.009492213 0.010767541 -0.006078986 0.003515452 -0.018754803 -0.001050806 0.015616602 0.002316870 0.003328405 -0.008014465 0.003693631 -0.004448638 0.005677379 -0.003209628 -0.006054037 0.014084909 0.001870116 0.002129588 -0.005405611 0.000147485 0.000219321 -0.000522948 -0.009520915 -0.001459512 0.009912164 -0.000058479 -0.001339385 0.001019969 0.000002394 0.001197651 -0.001637720 0.000133493 0.001329971 -0.001704832 -0.000070084 -0.001226320 0.001475628 0.000339722 -0.000729096 0.001165998 0.000304630 0.001147034 -0.001517066 0.000046681 0.001519323 -0.001647834 -0.000069977 -0.001387673 0.001663306 0.000668302 -0.000934922 -0.003383801 0.001192774 -0.002036086 -0.002573423 -0.000858371 -0.000969256 0.000708114 -0.000747757 0.000603351 -0.001216729 0.003172459 -0.000794167 0.000898396 0.007303845 -0.001775170 0.001732967 -0.001926867 -0.001130774 0.006479982 0.007119755 -0.000747178 -0.000474772 -0.001710641 0.006313547 -0.002205096 -0.000525799 0.000678358 -0.000922800 0.003188996 0.000247210 -0.002657461 0.000183719 0.000607803 -0.001363863 0.001946485 -0.001716193 0.001828947 -0.002413404 0.003317824 -0.004625628 -0.003118467 0.000350257 0.001642130 -0.002735236 0.004392546 -0.006443717 -0.001121809 -0.001062376 -0.008791471 0.002119103 0.007511680 -0.004378987 0.058001839 0.009047576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.955232835703 -925.955270734959 -0.000037899255 -925.955270781573 -0.000000046614 -925.955270868622 -0.000000087049 -925.955270920087 -0.000000051465 -925.955270924194 -0.000000004107 -925.955270924467 -0.000000000273 -925.955270924509 -0.000000000042 -925.955270924564 -0.000000000055 -925.955270925 9 9.211967496425e+02 -5.030747431475e+03 1.746572600412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806461 -18.790166 -18.742328 -10.013169 -9.978958 -9.961438 -9.941520 -9.922964 -9.921034 -9.920967 -9.920130 -9.918217 -9.913475 -9.908942 -9.889782 -9.888915 -9.885105 -9.884547 -9.883245 -9.882206 -9.876207 -0.987104 -0.982130 -0.911125 -0.791302 -0.734582 -0.727857 -0.708649 -0.693790 -0.688741 -0.672241 -0.647682 -0.628701 -0.593602 -0.572506 -0.559790 -0.538816 -0.520450 -0.511955 -0.506852 -0.491849 -0.477077 -0.462990 -0.435421 -0.431518 -0.424176 -0.420997 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29.116393 29.115823 29.117369 15.956998 15.957066 15.958271 15.958725 15.954737 15.953763 15.954925 15.954222 15.954801 15.954226 15.953630 15.958326 15.957137 15.958156 15.958944 15.958185 15.958263 15.957732 2.476374 2.544759 2.803863 1.531400 1.577049 1.385252 1.405197 1.603596 1.626171 1.480377 1.615618 1.556980 1.594258 1.491576 1.559366 1.539800 1.425156 1.230781 1.226873 1.438335 1.626435 1.312594 1.257168 1.345431 1.170408 1.039394 1.210795 1.278129 1.487964 1.359878 1.470884 1.218082 1.412962 1.121747 1.236026 1.074728 1.183639 1.519347 1.244325 1.442070 1.388653 1.512380 1.292487 1.200770 1.394823 1.511103 1.983385 1.193522 1.522304 1.183168 1.072688 1.013733 1.636423 1.541304 1.161283 2.245536 2.415721 1.636611 1.691191 1.398407 1.871169 1.913596 1.886838 2.046828 1.245084 1.219761 0.985973 1.017599 1.111334 1.140149 1.725822 1.247687 1.174563 1.189767 1.120752 1.366281 1.312197 1.036948 1.451785 1.258922 1.238806 1.188622 1.461943 1.215438 1.181110 1.677943 1.014607 0.887208 1.610065 1.341415 1.456568 1.307465 1.093744 1.267586 1.480655 1.350326 1.129000 1.106175 1.699404 1.505256 1.412800 1.622085 1.672741 1.388319 1.339489 1.496417 1.580097 1.391653 1.325883 1.454026 2.040588 1.362185 1.344106 1.474445 1.342064 1.118168 1.277851 1.553086 1.520987 1.798875 1.574796 1.635455 1.680605 1.581369 1.527065 1.555601 1.752380 1.658098 1.829861 1.588546 1.930662 1.805305 1.955051 1.712298 1.554883 1.912223 1.770305 2.225166 2.408817 1.778376 1.689884 2.250324 2.183840 1.783744 1.872273 1.998525 1.765273 1.983847 2.571612 2.600720 2.580479 1.574337 2.182179 1.375120 2.328203 2.283088 2.642304 2.707207 2.891462 2.113270 2.220258 2.014890 1.975076 2.713916 2.491313 2.600472 2.368032 2.765724 2.313992 2.775489 2.656701 2.857436 3.016886 2.587990 3.023803 2.710360 2.843520 2.940392 2.892663 2.814745 2.974986 2.956349 2.921630 3.003110 2.495165 2.982200 2.881396 3.065866 3.010231 2.914449 2.651542 2.465480 2.868746 2.799513 2.849889 2.651034 2.619526 2.578387 2.735841 2.807048 2.574254 2.560583 2.584119 2.592155 2.608851 2.586143 2.904443 2.666478 2.811598 2.817700 2.757531 2.792898 2.864428 2.844239 2.856675 2.958168 2.892912 5.003804 5.301295 5.286527 57.410274 57.406456 57.415220 57.392889 57.405320 57.411763 57.406591 57.402522 57.405307 57.405226 57.394195 57.393405 57.381227 57.376209 57.371604 57.399123 57.395695 57.381319 105.848980 105.841777 105.840609 9.211967496425D+02 PT2397.300S Wed Jan 3 22:10:16 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 43 44 45 46 47 O O O 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 H -0.265255 -0.227564 -0.249132 -0.389896 -0.380134 -0.392637 -0.360221 -0.382908 -0.359582 -0.330103 -0.709755 0.201677 -0.370637 0.513565 -0.272444 -0.367467 -0.377986 0.328043 -0.387831 -0.375437 -0.540033 0.203455 0.198110 0.194016 0.196075 0.203209 0.196200 0.191788 0.193381 0.209681 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1.18128 1.19345 1.21794 1.23086 1.28207 1.29642 1.31321 1.32261 1.34487 1.41097 1.43410 1.46682 1.52486 1.69706 1.76528 1.77999 22.26269 22.43409 22.48382 22.50099 22.50480 22.54258 22.56173 22.57961 22.58319 22.61666 22.64747 22.65476 22.67026 22.68379 22.69205 22.71760 22.74247 22.77843 41.53135 41.54291 41.56709 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13242 0.85926 0.95035 0.90678 1.02123 1.23229 1.15587 0.23063 0.44905 0.33759 1.13252 0.85918 0.97415 0.85497 1.25010 1.04032 1.08772 0.41938 0.33726 0.30854 1.13233 0.85936 0.94640 0.90016 1.05145 1.20636 1.17050 0.25593 0.37970 0.35462 1.17431 0.81422 0.72383 0.61981 0.86136 0.88495 0.90489 0.05832 0.15152 0.18735 1.17431 0.81422 0.72395 0.61789 0.86073 0.88738 0.90337 0.05902 0.15343 0.17719 1.17430 0.81424 0.72260 0.62485 0.85498 0.89211 0.90598 0.05663 0.15451 0.17468 1.17432 0.81424 0.72495 0.61172 0.86083 0.88540 0.90312 0.04788 0.15131 0.17918 1.17428 0.81422 0.72619 0.61100 0.86010 0.88813 0.91859 0.06256 0.13696 0.18733 1.17431 0.81428 0.72454 0.60692 0.85655 0.88765 0.90444 0.07042 0.14484 0.17251 1.17444 0.81411 0.74696 0.62911 0.68901 0.92310 0.96385 0.03060 0.15177 0.19566 1.17427 0.81436 0.72499 0.68416 0.89953 0.89371 0.90527 0.19737 0.18979 0.21284 1.17462 0.81392 0.80283 0.24100 0.88155 0.78056 0.78535 0.07991 0.13786 0.08144 1.17433 0.81403 0.74846 0.55182 0.87950 0.83319 0.91548 0.08267 0.22364 0.14129 1.17434 0.81398 0.75516 0.41518 0.89742 0.82983 0.88655 -0.09381 0.04741 -0.22672 1.17445 0.81392 0.76178 0.54583 0.89970 0.78336 0.90538 0.02824 0.20238 0.15573 1.17439 0.81396 0.75092 0.58067 0.90726 0.80250 0.89698 0.11828 0.17707 0.15177 1.17441 0.81402 0.75496 0.55418 0.90581 0.80693 0.88983 0.10491 0.22540 0.14250 1.17449 0.81401 0.77905 0.31809 0.76515 0.83032 0.92565 -0.00077 0.09722 -0.02483 1.17431 0.81408 0.74570 0.53566 0.90473 0.84379 0.88936 0.05704 0.24504 0.14797 1.17434 0.81409 0.74843 0.55683 0.91822 0.81934 0.89285 0.09637 0.18082 0.16048 1.17435 0.81432 0.74874 0.68912 0.92418 0.87766 0.83344 0.20090 0.14503 0.12974 0.51355 0.28759 0.51359 0.29431 0.51364 0.29819 0.51352 0.29484 0.51316 0.28640 0.51367 0.29777 0.51350 0.29926 0.51348 0.29702 0.51216 0.28204 0.51187 0.25393 0.51414 0.29034 0.51419 0.29148 0.50993 0.26098 0.51600 0.26465 0.51092 0.27884 0.51142 0.27356 0.51096 0.27958 0.51274 0.24122 0.51033 0.22846 0.51674 0.25275 0.51489 0.24572 0.51528 0.24232 0.51104 0.23421 0.51258 0.23823 0.51148 0.26374 0.51146 0.26373 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 O O O 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 H -0.275477 -0.264154 -0.256806 -0.380562 -0.371491 -0.374881 -0.352943 -0.379350 -0.356464 -0.318606 -0.696274 0.220958 -0.364402 0.500659 -0.270763 -0.373801 -0.372958 0.321611 -0.357685 -0.361761 -0.537466 0.198858 0.192100 0.188179 0.191640 0.200442 0.188564 0.187242 0.189493 0.205804 0.234196 0.195517 0.194323 0.229090 0.219346 0.210237 0.215029 0.209467 0.246041 0.261215 0.230503 0.239391 0.242403 0.254750 0.249191 0.224780 0.224815 0.00000 -9.01718044e-01 9.72581647e-01 -8.31729858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2919 2.4721 -2.1140 3.9791 -94.7585 -127.8007 -124.8204 -13.7953 6.1474 -4.1400 21.0347 -12.0075 -9.0272 -13.7953 6.1474 -4.1400 -370.0748 -40.3982 -8.2778 -79.9921 80.3506 -93.0559 -59.8888 -22.6576 -17.5921 35.7435 -24164.5551 -939.7379 -763.6472 -794.2112 658.1420 183.3784 -80.3599 67.1353 -89.5847 -4256.9885 -4387.2189 -294.2076 -288.6326 61.7593 110.6591 0 -925.9552709 3.431E-9 2.108E-5 15.6387801,-8.9273081,-6.7114719,-10.2564555,4.5704617,-3.0780231 C01 [X(C18H26O3)] -0.901718 0.9725816 -0.8317299 @ -0.000073458 0.000035847 0.000100283 -0.000018099 -0.000001499 0.000025166 0.000009225 0.000011418 -0.000010790 -0.000007630 -0.000000302 -0.000008391 -0.000003907 0.000002798 0.000001849 -0.000005631 0.000015910 0.000012691 0.000003242 -0.000002126 0.000000056 0.000013943 -0.000016142 -0.000028398 -0.000000052 0.000005507 0.000003658 0.000056160 -0.000039072 -0.000051091 -0.000008916 -0.000005554 -0.000004717 0.000101664 -0.000007202 -0.000102443 -0.000070014 -0.000000298 0.000037422 -0.000026538 0.000006581 0.000003129 0.000043734 0.000004006 -0.000022766 0.000006044 0.000001282 -0.000007487 0.000009456 -0.000005535 -0.000012824 -0.000034825 -0.000005643 0.000018390 0.000019022 -0.000004581 -0.000000194 0.000002742 -0.000004007 -0.000001643 0.000003337 -0.000020569 0.000019384 0.000001807 0.000001901 0.000004538 -0.000000280 0.000002860 -0.000000784 0.000001994 0.000004049 -0.000004441 -0.000001256 -0.000002148 0.000000185 -0.000002816 0.000002200 -0.000001120 0.000003364 -0.000001974 -0.000004955 -0.000001327 0.000005846 -0.000000363 0.000000889 -0.000001653 0.000004342 -0.000000160 0.000012502 0.000004517 -0.000009653 0.000002334 0.000012490 0.000000639 -0.000003198 -0.000000175 -0.000000524 0.000002937 -0.000003229 -0.000001996 0.000005705 0.000001067 0.000003821 -0.000007445 0.000005340 -0.000002909 -0.000000005 0.000010577 0.000008448 -0.000002349 0.000000259 0.000000098 0.000009062 -0.000002263 -0.000002595 0.000001253 -0.000009074 -0.000010197 0.000000008 0.000005711 0.000002650 0.000003433 0.000000979 -0.000000965 -0.000006160 0.000004175 -0.000003318 0.000003859 -0.000002461 -0.000002656 -0.000005172 0.000003167 -0.000004258 -0.000001194 0.000003682 -0.000001975 -0.000005849 -0.000007489 0.000003676 0.000008377 0.000004042 264.19079999999985 AuxInfo=1/0/N:11,21,9,7,5,4,6,8,16,17,15,19,20,13,10,14,18,12,2,3,1/E:(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:47OO1OCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;;s13s14;s14;s14;s3;s16s18;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000231000 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:11,21,9,7,5,4,6,8,16,17,15,19,20,13,10,14,18,12,2,3,1/E:(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:47OO1OCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;;s13s14;s14;s14;s3;s16s18;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30518.inp" -scrdir="/scratch/" chk=000231000-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 000231000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 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 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 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 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000042 0.080777 0.025163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669852e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1437.0228228253 262 608 262 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:11,21,9,7,5,4,6,8,16,17,15,19,20,13,10,14,18,12,2,3,1/E:(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:47OO1OCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;;s13s14;s14;s14;s3;s16s18;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346043 0.000000 8.979490 8.634942 0.000000 5.065308 5.571655 13.297567 0.000000 6.411456 6.862677 14.814307 1.545254 0.000000 3.869270 4.537612 12.530994 1.545567 2.581598 0.000000 7.644963 8.014881 15.682019 2.580938 1.545399 3.964222 0.000000 2.494209 3.364908 11.005365 2.573253 3.959300 1.546423 5.154095 0.000000 8.976835 9.329036 17.184225 3.965098 2.582946 5.164508 1.545875 6.503969 0.000000 1.490437 2.766113 10.416544 3.935467 5.133571 2.552119 6.479641 1.535112 7.716328 0.000000 10.220423 10.522035 18.114319 5.157300 3.961321 6.505436 2.576387 7.730349 1.544106 9.040919 0.000000 1.408461 1.260129 8.090344 5.723155 7.104839 4.638270 8.269795 3.245060 9.634784 2.460996 10.828895 0.000000 2.358591 2.449627 6.682637 6.951295 8.396232 5.955834 9.487235 4.474405 10.903844 3.741534 12.037457 1.473068 0.000000 4.902052 4.399766 4.248357 9.251225 10.729116 8.386625 11.706206 6.896067 13.164170 6.267700 14.201030 3.870418 2.544139 0.000000 3.645587 2.937603 5.709902 7.929100 9.375292 7.014561 10.403797 5.562164 11.832044 4.917461 12.915951 2.470771 1.370506 1.464097 0.000000 5.276577 5.360435 3.755357 9.789810 11.290964 8.924730 12.260765 7.396271 13.735959 6.743973 14.763166 4.557873 3.088806 1.423860 2.544154 0.000000 6.127640 5.196276 3.676251 10.233403 11.691448 9.424720 12.620452 7.978012 14.071286 7.403540 15.067475 4.947391 3.795089 1.428474 2.490766 2.440013 0.000000 7.601018 7.246944 1.398094 11.942755 13.452010 11.149616 14.350484 9.629154 15.842813 9.028834 16.803888 6.692820 5.290919 2.853291 4.316532 2.443702 2.439041 0.000000 6.670666 6.719721 2.496486 11.134917 12.647865 10.309431 13.576363 8.774614 15.066656 8.143999 16.054888 5.959797 4.493503 2.470571 3.829655 1.406865 2.823256 1.421232 0.000000 7.363782 6.584424 2.380965 11.525898 13.005314 10.744460 13.900586 9.270120 15.371275 8.698312 16.333351 6.261222 5.005775 2.470922 3.790756 2.824036 1.402112 1.418696 2.459165 0.000000 9.560111 9.537466 1.466971 13.945802 15.472639 13.178804 16.335497 11.638038 17.845787 11.036984 18.768786 8.841407 7.381420 5.159585 6.605698 4.301075 4.892629 2.455015 2.895155 3.728242 0.000000 5.215039 5.302513 12.970229 1.109694 2.180934 2.179183 2.813220 2.803603 4.257850 4.231450 5.280444 5.612260 6.817736 8.957084 7.644832 9.603895 9.826421 11.629084 10.926895 11.120540 13.697966 0.000000 5.154306 5.980900 13.178810 1.110131 2.179861 2.179505 2.807379 2.792293 4.248710 4.216210 5.269673 5.925713 7.001896 9.269421 8.035747 9.669432 10.318208 11.853310 10.973104 11.549493 13.732746 1.776022 0.000000 6.567313 7.319826 15.218450 2.180343 1.110398 2.808549 2.179704 4.244634 2.807905 5.244205 4.247457 7.435980 8.711551 11.136338 9.791552 11.603487 12.181869 13.852532 12.965507 13.485515 15.804868 3.096279 2.536480 0.000000 6.620437 6.781836 15.041843 2.180938 1.110220 2.813486 2.180200 4.256497 2.814735 5.262455 4.253188 7.193715 8.568888 10.881863 9.477729 11.553037 11.772119 13.664945 12.930352 13.123764 15.778316 2.535568 3.096036 1.776332 0.000000 4.193979 4.398910 12.785533 2.179307 2.815745 1.109801 4.257069 2.185089 5.291997 2.790015 6.694129 4.758871 6.183057 8.567078 7.136491 9.240804 9.510153 11.391885 10.640944 10.873273 13.523301 2.528356 3.094300 3.140426 2.591414 0.000000 4.133680 5.210904 13.016650 2.178859 2.802984 1.110436 4.244981 2.185325 5.271945 2.778777 6.675415 5.140894 6.403109 8.911657 7.571542 9.327802 10.035913 11.640027 10.707615 11.330537 13.578191 3.093841 2.537236 2.571789 3.128048 1.778382 0.000000 7.699839 8.299886 15.575734 2.806974 2.180860 4.248893 1.110384 5.262906 2.179582 6.650110 2.801713 8.406466 9.519308 11.715137 10.480011 12.159455 12.683740 14.270486 13.438465 13.914486 16.148349 3.132976 2.575642 2.538070 3.096234 4.787995 4.437752 0.000000 7.752363 7.837117 15.413433 2.813816 2.181025 4.256808 1.110203 5.279532 2.179831 6.670327 2.803132 8.200853 9.397553 11.482990 10.196471 12.120880 12.300386 14.098492 13.414380 13.574103 16.132584 2.589717 3.135729 3.095998 2.533994 4.450461 4.784400 1.775874 0.000000 2.684111 4.019194 10.874340 2.807179 4.246746 2.184705 5.271220 1.107604 6.678365 2.165583 7.804215 3.604502 4.566809 6.934102 5.727128 7.249295 8.100001 9.530989 8.581092 9.312729 11.394126 3.135756 2.568369 4.434844 4.789130 3.100736 2.542036 5.143914 5.460149 0.000000 2.763860 2.874335 10.592114 2.819428 4.263703 2.185045 5.293894 1.106330 6.704854 2.164908 7.833449 3.021779 4.243522 6.478335 5.129515 7.131445 7.431766 9.221270 8.493017 8.744726 11.324940 2.594788 3.135932 4.793344 4.461591 2.534056 3.100815 5.464547 5.184454 1.784405 0.000000 9.128799 9.272310 17.384012 4.253845 2.810052 5.284703 2.178652 6.690323 1.109282 7.803764 2.181935 9.702743 11.039731 13.291928 11.916232 13.954862 14.141732 16.027166 15.307361 15.475035 18.114465 4.451730 4.784098 3.128489 2.585432 5.176812 5.451123 3.093675 2.533598 7.036786 6.834496 0.000000 9.082526 9.664723 17.526603 4.247905 2.808362 5.276557 2.178264 6.675573 1.109339 7.784664 2.181922 9.875363 11.141888 13.491369 12.158042 13.986870 14.474754 16.177159 15.327011 15.772855 18.127121 4.786849 4.436235 2.576058 3.136517 5.467673 5.147817 2.533473 3.093533 6.792982 7.047711 1.774669 0.000000 2.122620 2.427881 10.619030 4.279342 5.327975 2.846399 6.728362 2.189044 7.877743 1.105364 9.247628 2.575982 3.992024 6.402796 4.984031 7.058081 7.406254 9.223677 8.461078 8.751771 11.347305 4.458773 4.800193 5.511644 5.223657 2.632513 3.184699 7.067441 6.850250 3.092349 2.500208 7.808876 7.998069 0.000000 2.056811 3.755449 10.960463 4.256297 5.285454 2.818694 6.689672 2.195153 7.825923 1.103286 9.199500 3.288347 4.388116 6.922042 5.653967 7.233827 8.136290 9.592905 8.606655 9.379894 11.474266 4.793848 4.439662 5.160889 5.475002 3.152097 2.589328 6.804596 7.050424 2.536665 3.096346 7.955539 7.736726 1.812578 0.000000 10.340589 10.426327 17.924100 5.316749 4.283774 6.724670 2.842382 7.854026 2.198013 9.216500 1.106497 10.816399 12.007830 14.058970 12.790484 14.688983 14.841382 16.630958 15.960087 16.097615 18.634492 5.205765 5.491569 4.811915 4.474887 6.853356 7.065089 3.162650 2.616060 7.973328 7.800447 2.548596 3.108236 9.373232 9.501453 0.000000 11.146527 11.444304 19.168125 6.098017 4.781635 7.361218 3.540191 8.662790 2.205005 9.911985 1.105664 11.777184 13.020015 15.217416 13.910396 15.790740 16.083997 17.848546 17.095630 17.364931 19.828448 6.270921 6.259662 4.935821 4.942946 7.475129 7.453431 3.818875 3.819474 8.774643 8.805013 2.529983 2.531085 10.072069 10.017570 1.787345 0.000000 10.301040 10.780445 18.065418 5.313472 4.283607 6.719426 2.843496 7.842916 2.198084 9.201534 1.106541 10.974077 12.104169 14.250774 13.019276 14.721580 15.162942 16.778531 15.981119 16.387910 18.649045 5.498551 5.191263 4.470890 4.816883 7.077901 6.833297 2.615672 3.166231 7.759409 7.990750 3.108260 2.547450 9.533515 9.319004 1.785565 1.787373 0.000000 2.457299 3.365260 6.634434 7.194349 8.647253 6.199544 9.733688 4.701254 11.155634 3.947047 12.284294 2.187984 1.094327 2.875078 2.172701 2.883706 4.276554 5.290842 4.249481 5.298926 7.124211 7.187110 7.102080 8.856422 8.929384 6.574747 6.499438 9.660726 9.736226 4.572336 4.671365 11.377772 11.311668 4.422972 4.369263 12.327395 13.270598 12.267837 0.000000 3.986621 2.571063 6.230240 7.838849 9.231417 6.956445 10.245367 5.605319 11.640178 5.029123 12.717545 2.617803 2.100204 2.187671 1.100424 3.496350 2.655957 4.881118 4.658159 4.056810 7.282912 7.447170 8.075837 9.734281 9.223694 6.931282 7.619630 10.422540 9.956222 5.945879 5.023854 11.637181 12.036789 4.888104 5.886964 12.525975 13.694225 12.902109 3.105205 0.000000 4.693110 5.245153 4.647237 9.274228 10.765373 8.383153 11.758605 6.860165 13.222356 6.183124 14.270376 4.247696 2.810325 2.185370 2.788967 1.095458 3.439420 3.429908 2.158338 3.919422 4.946480 9.196336 9.084370 10.994758 11.091667 8.785725 8.687081 11.604216 11.705360 6.613936 6.737798 13.491677 13.402560 6.626252 6.553565 14.268241 15.289277 14.185450 2.236652 3.870077 0.000000 6.258062 4.925641 4.542539 10.077915 11.488089 9.293387 12.404768 7.923668 13.822763 7.393180 14.813053 4.949670 4.057419 2.182644 2.687387 3.434921 1.096525 3.430706 3.919780 2.162296 5.854128 9.592179 10.265166 12.044652 11.480321 9.269057 9.981618 12.551839 12.020815 8.173873 7.279018 13.819860 14.282441 7.257383 8.213437 14.533230 15.811208 14.978367 4.763141 2.381370 4.349569 0.000000 7.162877 7.505949 2.786555 11.639217 13.151854 10.820447 14.070946 9.286289 15.561971 8.652572 16.540489 6.629278 5.159034 3.453820 4.707624 2.165880 3.917206 2.194703 1.094013 3.456587 2.590481 11.501672 11.394362 13.405287 13.500523 11.229121 11.138362 13.863670 13.965574 8.989643 9.097899 15.860323 15.769286 9.064266 9.010379 16.492942 17.582951 16.406967 4.705622 5.620703 2.470959 5.013728 0.000000 8.303692 7.320147 2.561010 12.324072 13.785669 11.575105 14.650684 10.130974 16.111571 9.587955 17.046599 7.130896 5.958372 3.469418 4.674458 3.917652 2.184543 2.167423 3.441068 1.093859 4.025376 11.855497 12.389596 14.314759 13.858681 11.647550 12.209576 14.700123 14.266349 10.223789 9.539629 16.177723 16.559893 9.569917 10.313140 16.758219 18.074927 17.131735 6.334343 4.750576 5.012931 2.513779 4.350323 0.000000 10.636586 10.532838 2.048741 14.989875 16.519345 14.240551 17.361901 12.699923 18.877015 12.108827 19.779238 9.882056 8.430998 6.135768 7.595315 5.365527 5.709789 3.327058 3.965930 4.429216 1.099475 14.713382 14.780127 16.871238 16.816369 14.570882 14.658070 17.175437 17.131885 12.463885 12.357650 19.140613 19.178224 12.395997 12.560493 19.619648 20.843904 19.658772 8.208778 8.207752 6.042218 6.591159 3.684639 4.484559 0.000000 9.363838 9.495218 2.133750 13.954403 15.462353 13.093834 16.401064 11.566354 17.890032 10.846755 18.876423 8.731877 7.270114 5.210037 6.605688 4.224934 5.122604 2.778646 2.880363 4.097263 1.106905 13.784849 13.749596 15.726456 15.761397 13.432991 13.415786 16.221645 16.265312 11.329796 11.344945 18.151887 18.111329 11.156810 11.195587 18.800556 19.918960 18.763243 6.926722 7.353757 4.737373 6.123981 2.384617 4.522642 1.804465 0.000000 9.371973 9.499255 2.134112 13.568280 15.105660 12.886339 15.901349 11.340250 17.424781 10.848841 18.293223 8.737386 7.276730 5.216129 6.611742 4.231495 5.127518 2.782541 2.886289 4.100919 1.106931 13.328138 13.277737 15.433409 15.480051 13.310384 13.280001 15.648557 15.705038 11.003629 11.038548 17.753272 17.702059 11.253366 11.277777 18.164957 19.364400 18.116851 6.934340 7.358854 4.744301 6.128594 2.390511 4.524830 1.804299 1.810977 0.000000 C18H26O3 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 0 264.19079999999985 AuxInfo=1/0/N:11,21,9,7,5,4,6,8,16,17,15,19,20,13,10,14,18,12,2,3,1/E:(9,10)(12,13)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.1/rA:47OO1OCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s1s2;s12;;s13s14;s14;s14;s3;s16s18;s17s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9513965 0.0519945 0.0513832 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= 15931 NPrTT= 79920 LenC2= 10637 LenP2D= 32862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.37D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 227 228 228 228 228 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -925.513134805300 -925.661536280286 -0.148401474987 -925.739587176258 -0.078050895972 -925.007174650801 0.732412525457 -925.889400040195 -0.882225389394 -925.948943284237 -0.059543244042 -925.954843035923 -0.005899751686 -925.955315767209 -0.000472731287 -925.955417963944 -0.000102196735 -925.955423609591 -0.000005645647 -925.955259817546 0.000163792044 -925.955259587480 0.000000230066 -925.955260034609 -0.000000447129 -925.955260104943 -0.000000070334 -925.955260144855 -0.000000039911 -925.955260145817 -0.000000000962 -925.955260145830 -0.000000000013 -925.955260145843 -0.000000000013 -925.955260146 18 9.211967702056e+02 -5.030747369722e+03 1.746572516545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845583. IVT= 228160 IEndB= 228160 NGot= 939524096 MDV= 345774106 LenX= 345774106 LenY= 345705021 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631360. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 9.71D+02 2.73D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 3.29D+02 4.43D+00. 141 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.05D+00 9.30D-02. 140 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 5.24D-04 2.47D-03. 73 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.08D-08 2.34D-05. 6 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 7.41D-12 3.41D-07. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.72D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 644 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.896 -48.190 147.083 2.719 1.794 183.241 615.474 -119.050 237.218 -9.287 9.517 377.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3057.900S Wed Jan 3 22:23:06 2018 -18.80646 -18.79017 -18.74232 -10.01317 -9.97896 -9.96144 -9.94152 -9.92297 -9.92104 -9.92097 -9.92013 -9.91822 -9.91348 -9.90895 -9.88978 -9.88891 -9.88510 -9.88454 -9.88324 -9.88220 -9.87620 -0.98710 -0.98213 -0.91112 -0.79130 -0.73458 -0.72786 -0.70865 -0.69379 -0.68874 -0.67224 -0.64768 -0.62870 -0.59360 -0.57251 -0.55979 -0.53882 -0.52045 -0.51195 -0.50685 -0.49185 -0.47708 -0.46299 -0.43542 -0.43152 -0.42418 -0.42100 -0.41090 -0.40215 -0.39674 -0.39335 -0.38894 -0.38275 -0.37450 -0.37318 -0.36095 -0.35218 -0.35115 -0.34685 -0.34090 -0.33318 -0.32695 -0.31647 -0.31328 -0.31243 -0.30399 -0.29366 -0.28986 -0.28835 -0.28058 -0.27576 -0.27422 -0.26910 -0.26431 -0.24904 -0.23975 -0.23677 -0.21586 -0.19427 -0.09320 -0.04875 -0.01586 0.03275 0.04183 0.06262 0.08062 0.08339 0.08654 0.09345 0.09677 0.10370 0.10447 0.10909 0.12008 0.12334 0.12762 0.13595 0.14087 0.14867 0.15148 0.15370 0.15783 0.15902 0.16242 0.16550 0.17079 0.17371 0.17766 0.18188 0.18372 0.18424 0.19315 0.19401 0.19846 0.20090 0.21321 0.21474 0.22059 0.22132 0.22405 0.23310 0.24083 0.24368 0.24506 0.25130 0.26113 0.26590 0.26664 0.27217 0.28159 0.28264 0.28592 0.29168 0.29440 0.30735 0.30899 0.30987 0.31240 0.31394 0.31630 0.32038 0.32782 0.33952 0.34507 0.35265 0.35484 0.36105 0.36551 0.36830 0.37001 0.37465 0.38525 0.39339 0.40250 0.40533 0.40871 0.41333 0.41792 0.42225 0.42796 0.43747 0.44131 0.45273 0.45771 0.46466 0.47438 0.48716 0.49161 0.49318 0.49648 0.50047 0.51738 0.52258 0.53808 0.54719 0.55898 0.57361 0.58302 0.60716 0.62993 0.65675 0.67419 0.69081 0.70050 0.73070 0.73561 0.74700 0.76696 0.77171 0.78438 0.81445 0.83341 0.84465 0.85062 0.86868 0.88886 0.89756 0.90032 0.92605 0.93220 0.94890 0.96472 0.97308 0.97705 0.98321 0.98398 0.99550 1.01256 1.01586 1.02920 1.03548 1.03572 1.05389 1.06612 1.07841 1.08480 1.08777 1.09881 1.11908 1.13131 1.14487 1.15650 1.17010 1.17220 1.17611 1.18126 1.19345 1.21794 1.23085 1.28206 1.29642 1.31320 1.32259 1.34486 1.41097 1.43408 1.46680 1.52486 1.69707 1.76527 1.77998 22.26268 22.43408 22.48382 22.50099 22.50479 22.54258 22.56173 22.57961 22.58319 22.61666 22.64747 22.65476 22.67026 22.68380 22.69205 22.71759 22.74246 22.77843 41.53136 41.54290 41.56709 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 O O O 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 H -0.275481 -0.264157 -0.256844 -0.380519 -0.371443 -0.374848 -0.352904 -0.379399 -0.356473 -0.318541 -0.696205 0.220952 -0.364471 0.500623 -0.270762 -0.373853 -0.372927 0.321779 -0.357753 -0.361751 -0.537369 0.198840 0.192086 0.188154 0.191620 0.200429 0.188548 0.187224 0.189476 0.205812 0.234221 0.195512 0.194318 0.229073 0.219320 0.210219 0.215012 0.209443 0.246070 0.261217 0.230530 0.239383 0.242376 0.254755 0.249181 0.224747 0.224778 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 O O O C C C C C C C C C C C C C C C C C C -0.275481 -0.264157 -0.256844 0.010407 0.008332 0.014129 0.023795 0.060635 0.033356 0.129852 -0.061531 0.220952 -0.118401 0.500623 -0.009545 -0.143323 -0.133543 0.321779 -0.115377 -0.106996 0.161338 0.00000 -9.20160890e-01 3.64402139e-01 -1.21298214e+00 3.94896387e+02 -4.81897841e+01 1.47082616e+02 2.71897088e+00 1.79362646e+00 1.83240602e+02 -15.3965 -0.7063 -0.0012 0.0007 0.0018 6.1096 13.7062 17.9873 28.3503 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.4355 17.6227 28.0944 37.4000 41.9091 58.0120 65.4526 67.4362 88.6671 97.6033 112.0545 137.3076 141.1641 143.4072 161.7397 178.9162 194.9711 213.8093 229.2333 239.0883 255.7458 263.7508 293.7997 323.5537 375.4095 394.1104 416.8967 429.2557 458.8918 490.2481 508.6139 516.6903 545.9311 632.3347 664.6868 673.6584 721.6402 731.5077 737.9561 741.2436 756.1265 796.8759 815.0735 820.5477 836.7829 862.7954 887.0111 888.9205 899.5233 939.8125 949.2780 967.8905 970.3417 983.8184 992.6885 1000.4028 1011.7102 1012.1767 1021.2816 1044.8622 1071.6246 1076.0147 1080.1662 1110.9901 1111.3571 1117.7764 1125.2706 1156.1497 1167.9894 1178.7958 1192.7352 1217.9211 1219.6698 1231.3894 1244.1323 1263.7811 1267.7112 1280.6103 1288.9370 1293.5309 1297.3700 1298.5283 1303.9180 1309.9496 1319.1227 1337.7967 1353.3769 1355.7396 1371.3383 1381.6216 1388.4126 1431.0590 1437.5651 1452.1897 1461.7939 1462.5904 1467.2401 1467.6001 1470.6359 1471.8413 1476.8442 1478.7279 1485.4069 1488.8547 1504.1592 1570.1953 1600.4528 1623.8682 1644.3596 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