Gaussian 09 GINC-KIMIK2031 CBGUSER 000244894 EM64L-G09RevD.01 23-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 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,11,14,16,15,17,9,10,12,13,6,7,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:41OOO1CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4s5;s4;s5;s9s10;s6;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s6;s7;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32465.inp" -scrdir="/scratch/" chk=000244894.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 000244894 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 4 6 5 7 8 6 8 9 7 8 10 12 24 13 25 11 26 27 11 28 29 30 31 14 16 15 17 18 32 19 33 20 34 21 35 22 36 23 37 22 38 23 39 40 41 1.4551 1.4664 1.4538 1.4673 1.1985 1.5177 1.5253 1.5124 1.5181 1.5262 1.5124 1.4861 1.1008 1.4862 1.0975 1.5332 1.1109 1.1108 1.5337 1.1083 1.1113 1.109 1.1076 1.4019 1.4028 1.4022 1.4035 1.3971 1.0925 1.397 1.0959 1.3972 1.0888 1.397 1.0882 1.3987 1.0892 1.3985 1.0899 1.3992 1.0888 1.3994 1.0889 1.0887 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 6 8 2 2 7 7 8 1 1 4 4 12 2 2 5 5 13 3 3 4 4 4 4 11 11 26 5 5 5 11 11 28 9 9 9 10 10 30 6 6 14 7 7 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 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 22 22 22 23 23 23 8 9 8 9 9 8 10 8 10 10 12 24 12 24 24 13 25 13 25 25 4 5 5 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 14 16 16 15 17 17 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 22 38 38 23 39 39 20 40 40 21 41 41 116.4653 115.7637 117.9019 123.5371 113.1225 116.4347 116.6059 119.9689 121.6681 112.5538 117.098 112.7569 121.6086 118.7975 115.1665 117.248 112.5973 121.1599 118.742 115.5734 125.2789 124.7372 109.9742 111.1764 108.9058 110.1462 110.8741 110.3464 105.2201 110.1197 110.6861 109.2586 110.8413 110.8636 104.9583 111.8037 109.6385 109.6528 109.9121 109.7644 105.8972 120.6431 119.1496 120.2034 120.8236 119.0884 120.0876 119.8006 119.3208 120.8774 119.8693 119.3264 120.8035 119.668 120.1622 120.1692 119.7346 120.3469 119.9169 120.1019 119.8551 120.0429 120.1009 119.7582 120.1407 120.1974 119.8851 119.9172 120.1827 119.9141 119.9027 120.028 119.9961 119.9756 120.0233 120.0049 119.9717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 1 1 6 6 9 9 1 1 1 6 6 6 8 8 8 8 8 10 10 2 2 7 7 10 10 2 2 2 7 7 7 8 8 8 1 1 4 4 24 24 2 2 5 5 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 16 16 6 6 14 14 7 7 17 17 7 7 15 15 12 12 32 32 13 13 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 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 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 12 24 12 24 3 5 3 5 3 5 11 26 27 11 26 27 11 26 27 13 25 13 25 3 4 3 4 3 4 11 28 29 11 28 29 11 28 29 14 16 14 16 14 16 15 17 15 17 15 17 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 18 32 18 32 20 34 20 34 19 33 19 33 21 35 21 35 22 36 22 36 23 37 23 37 22 38 22 38 23 39 23 39 20 40 20 40 21 41 21 41 18 40 18 40 19 41 19 41 -149.8911 5.3507 2.2464 157.4882 -12.7617 168.3281 -80.046 101.0437 125.0146 -53.8956 -168.4868 69.0614 -45.8509 -99.8876 137.6606 22.7483 53.4265 -69.0253 176.0624 0.0641 155.1514 -151.0869 4.0005 15.2243 -165.8583 83.2055 -97.8771 -123.1967 55.7207 164.9325 42.0212 -73.0778 96.3665 -26.5448 -141.6438 -56.7224 -179.6337 65.2673 -9.8602 170.8577 -77.6857 103.0322 126.236 -53.0461 7.2149 -172.9818 -60.4364 119.367 143.734 -36.4627 -53.6357 68.5205 -175.6143 67.6711 -170.1728 -54.3076 -176.156 -53.9998 61.8654 55.1283 -66.8709 177.0428 177.9486 55.9493 -60.1369 -65.9053 172.0954 56.0092 -179.384 0.2266 -0.1095 179.5012 179.5787 -0.1498 0.2934 -179.4351 179.5715 -0.1074 -0.2299 -179.9089 -179.352 1.1028 0.4528 -179.0923 -0.1373 179.7235 -179.7418 0.1191 -0.1142 -179.9727 179.5599 -0.2986 -0.2314 179.973 179.4971 -0.2986 -0.3328 179.9234 179.2144 -0.5294 0.1994 179.9982 -179.6611 0.1376 0.2347 -179.8833 -179.9073 -0.0253 -0.014 -179.8128 179.7816 -0.0172 -0.01 -179.892 179.7338 -0.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13740 LenP2D= 44189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.44D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00296 0.00541 0.00640 0.00866 0.01519 0.01610 0.01621 0.01668 0.02067 0.02076 0.02084 0.02096 0.02099 0.02103 0.02105 0.02108 0.02109 0.02110 0.02116 0.02117 0.02119 0.02120 0.02144 0.02170 0.02707 0.02867 0.03125 0.03295 0.03500 0.03667 0.03834 0.04208 0.04859 0.05278 0.05683 0.07050 0.07954 0.08053 0.08319 0.09096 0.11690 0.12538 0.13693 0.14579 0.14705 0.15890 0.15969 0.15991 0.15997 0.15999 0.15999 0.16000 0.16003 0.16019 0.16025 0.16075 0.16736 0.17595 0.19423 0.19637 0.20637 0.21988 0.22000 0.22002 0.22017 0.22950 0.23419 0.23653 0.23879 0.24369 0.24783 0.25018 0.26904 0.27602 0.27917 0.28499 0.29331 0.29403 0.29741 0.30676 0.31575 0.32115 0.32481 0.32553 0.32646 0.32763 0.32860 0.32980 0.33613 0.33989 0.34090 0.34218 0.34547 0.34834 0.34911 0.34926 0.34945 0.34954 0.34965 0.35006 0.35779 0.35808 0.37149 0.41600 0.41667 0.41735 0.42028 0.45401 0.45459 0.45598 0.45867 0.45919 0.46108 0.46193 0.49748 0.93003 RFO step: Lambda=-2.20533324D-08. 1 2 0.00152847 0.00000043 0.00000017 0.00000005 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 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 2.83857 2.83029 2.83134 2.83892 2.37260 2.90668 2.88030 2.88141 2.89946 2.87176 2.88153 2.82058 2.07939 2.82211 2.08272 2.92447 2.09436 2.08573 2.92378 2.08863 2.09342 2.09299 2.08882 2.67967 2.68385 2.68039 2.68469 2.66904 2.07009 2.66875 2.06709 2.66687 2.07416 2.66749 2.07469 2.67289 2.07045 2.67289 2.06994 2.67482 2.07061 2.67469 2.07082 2.07054 2.07062 2.00679 2.01660 1.98199 2.14377 2.05133 2.03317 2.03576 2.06614 2.06969 2.01797 2.07194 1.96685 2.15859 1.99531 2.02103 2.07326 1.97806 2.19056 1.97941 2.00463 2.14064 2.15389 1.98508 1.95893 1.88003 1.91615 1.90900 1.92908 1.86774 1.91469 1.90844 1.90972 1.94310 1.91914 1.86805 1.93822 1.91963 1.90591 1.91694 1.91467 1.86708 2.12338 2.07553 2.08412 2.12879 2.06967 2.08461 2.09748 2.07332 2.11182 2.09329 2.07621 2.11367 2.09927 2.08765 2.09626 2.10201 2.09083 2.09033 2.09882 2.09024 2.09409 2.10312 2.08574 2.09432 2.09661 2.09211 2.09442 2.09358 2.09347 2.09605 2.08992 2.09739 2.09581 2.08961 2.09770 2.09583 -2.58312 0.05328 0.06663 2.70303 0.12271 -3.10684 -1.01853 2.03511 2.58704 -0.64250 -3.07772 1.10305 -0.92489 -1.88673 2.29404 0.26610 0.74486 -1.35756 2.89769 -0.00701 2.62240 -2.60160 0.02781 0.00310 -3.04978 1.18663 -1.86625 -2.48613 0.74418 2.85439 0.71880 -1.32202 1.66874 -0.46685 -2.50767 -0.94056 -3.07615 1.16621 0.08401 -3.03866 -1.14557 2.01495 2.50792 -0.61475 0.19058 -2.93441 -1.04669 2.11150 2.61349 -0.51151 -0.92643 1.19924 -3.04006 1.15914 -2.99838 -0.95449 -3.07198 -0.94632 1.09757 1.01861 -1.10863 3.12708 3.13344 1.00620 -1.04127 -1.08246 3.07349 1.02602 -3.13494 -0.02889 -0.01236 3.09369 3.14159 0.00513 0.01849 -3.11797 -3.13858 -0.00023 -0.01372 3.12463 -3.13839 0.00951 0.01937 -3.11592 -0.00189 3.13042 -3.10714 0.02517 0.00004 3.13982 -3.13824 0.00154 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0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00022 -0.00005 -0.00027 0.00028 0.00037 0.00034 0.00042 0.00044 0.00053 0.00032 0.00027 0.00031 0.00027 0.00022 0.00025 0.00020 0.00015 0.00018 0.00010 -0.00016 -0.00024 -0.00050 -0.00098 -0.00106 -0.00121 -0.00129 -0.00101 -0.00109 0.00077 0.00067 0.00080 0.00106 0.00096 0.00110 0.00089 0.00079 0.00093 -0.00060 -0.00056 -0.00062 -0.00057 -0.00034 -0.00030 -0.00054 -0.00043 -0.00071 -0.00060 -0.00039 -0.00029 -0.00031 -0.00029 -0.00028 -0.00024 -0.00021 -0.00020 -0.00025 -0.00023 -0.00022 -0.00023 -0.00022 -0.00022 -0.00014 -0.00012 -0.00012 -0.00023 -0.00022 -0.00022 0.00008 0.00010 0.00004 0.00006 -0.00005 -0.00008 -0.00001 -0.00004 0.00015 0.00018 0.00004 0.00007 -0.00010 -0.00010 0.00001 0.00000 -0.00004 0.00001 -0.00006 -0.00002 -0.00007 -0.00003 -0.00010 -0.00006 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00004 0.00001 0.00005 2.83850 2.83018 2.83140 2.83871 2.37257 2.90672 2.88037 2.88137 2.89971 2.87168 2.88148 2.82056 2.07940 2.82205 2.08275 2.92444 2.09437 2.08574 2.92374 2.08864 2.09344 2.09300 2.08881 2.67968 2.68385 2.68039 2.68472 2.66904 2.07010 2.66876 2.06708 2.66688 2.07417 2.66748 2.07471 2.67290 2.07046 2.67290 2.06994 2.67483 2.07061 2.67471 2.07082 2.07055 2.07062 2.00675 2.01665 1.98200 2.14365 2.05141 2.03316 2.03549 2.06597 2.06961 2.01833 2.07199 1.96692 2.15861 1.99514 2.02108 2.07341 1.97806 2.19075 1.97915 2.00459 2.14057 2.15390 1.98515 1.95886 1.88011 1.91611 1.90903 1.92912 1.86769 1.91488 1.90841 1.90963 1.94309 1.91911 1.86799 1.93819 1.91962 1.90596 1.91699 1.91463 1.86707 2.12335 2.07557 2.08411 2.12883 2.06962 2.08461 2.09749 2.07332 2.11182 2.09329 2.07619 2.11369 2.09928 2.08766 2.09623 2.10201 2.09082 2.09034 2.09881 2.09025 2.09409 2.10311 2.08575 2.09431 2.09660 2.09210 2.09443 2.09357 2.09348 2.09605 2.08992 2.09738 2.09582 2.08962 2.09769 2.09584 -2.58313 0.05306 0.06657 2.70276 0.12299 -3.10646 -1.01819 2.03553 2.58748 -0.64197 -3.07739 1.10332 -0.92459 -1.88646 2.29425 0.26635 0.74507 -1.35740 2.89787 -0.00691 2.62224 -2.60184 0.02731 0.00212 -3.05084 1.18542 -1.86754 -2.48714 0.74309 2.85515 0.71947 -1.32122 1.66980 -0.46588 -2.50657 -0.93967 -3.07536 1.16714 0.08341 -3.03922 -1.14618 2.01437 2.50758 -0.61505 0.19004 -2.93485 -1.04740 2.11090 2.61309 -0.51180 -0.92674 1.19895 -3.04034 1.15890 -2.99859 -0.95469 -3.07224 -0.94654 1.09735 1.01838 -1.10885 3.12686 3.13330 1.00608 -1.04139 -1.08269 3.07327 1.02580 -3.13486 -0.02879 -0.01232 3.09375 3.14154 0.00505 0.01848 -3.11801 -3.13842 -0.00005 -0.01367 3.12470 -3.13849 0.00941 0.01937 -3.11591 -0.00192 3.13042 -3.10720 0.02515 -0.00003 3.13979 -3.13833 0.00148 -0.01039 3.14140 3.12608 -0.00532 -0.01128 -3.13905 3.12401 -0.00376 0.01012 3.13937 -3.12220 0.00704 0.00822 3.13976 -3.13159 -0.00004 -0.00397 -3.13322 3.12742 -0.00184 -0.00256 -3.13412 3.12519 -0.00637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.007314 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.071695e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 4 6 5 7 8 6 8 9 7 8 10 12 24 13 25 11 26 27 11 28 29 30 31 14 16 15 17 18 32 19 33 20 34 21 35 22 36 23 37 22 38 23 39 40 41 1.5021 1.4977 1.4983 1.5023 1.2555 1.5381 1.5242 1.5248 1.5343 1.5197 1.5248 1.4926 1.1004 1.4934 1.1021 1.5476 1.1083 1.1037 1.5472 1.1053 1.1078 1.1076 1.1054 1.418 1.4202 1.4184 1.4207 1.4124 1.0954 1.4122 1.0939 1.4112 1.0976 1.4116 1.0979 1.4144 1.0956 1.4144 1.0954 1.4155 1.0957 1.4154 1.0958 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 6 6 8 2 2 7 7 8 1 1 4 4 12 2 2 5 5 13 3 3 4 4 4 4 11 11 26 5 5 5 11 11 28 9 9 9 10 10 30 6 6 14 7 7 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 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 22 22 22 23 23 23 8 9 8 9 9 8 10 8 10 10 12 24 12 24 24 13 25 13 25 25 4 5 5 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 14 16 16 15 17 17 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 22 38 38 23 39 39 20 40 40 21 41 41 114.9805 115.5425 113.5595 122.8292 117.5325 116.4918 116.6404 118.3811 118.5842 115.6213 118.7134 112.6925 123.6782 114.3229 115.7967 118.7892 113.3342 125.5096 113.4121 114.8568 122.6498 123.409 113.7365 112.2386 107.7178 109.7872 109.3775 110.5281 107.0138 109.7037 109.3454 109.4187 111.3313 109.9584 107.0314 111.0518 109.987 109.2006 109.8328 109.7024 106.9756 121.6609 118.9188 119.4115 121.9705 118.5834 119.4394 120.1767 118.7927 120.9986 119.9368 118.9583 121.1045 120.2793 119.6133 120.1067 120.4363 119.7959 119.7669 120.2535 119.762 119.9824 120.4999 119.5043 119.9957 120.1268 119.8689 120.0017 119.9532 119.9473 120.0948 119.7436 120.1716 120.0811 119.7257 120.1894 120.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 9 1 1 6 6 9 9 1 1 1 6 6 6 8 8 8 8 8 10 10 2 2 7 7 10 10 2 2 2 7 7 7 8 8 8 1 1 4 4 24 24 2 2 5 5 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 16 16 6 6 14 14 7 7 17 17 7 7 15 15 12 12 32 32 13 13 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 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 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 12 24 12 24 3 5 3 5 3 5 11 26 27 11 26 27 11 26 27 13 25 13 25 3 4 3 4 3 4 11 28 29 11 28 29 11 28 29 14 16 14 16 14 16 15 17 15 17 15 17 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 18 32 18 32 20 34 20 34 19 33 19 33 21 35 21 35 22 36 22 36 23 37 23 37 22 38 22 38 23 39 23 39 20 40 20 40 21 41 21 41 18 40 18 40 19 41 19 -148.0018 3.053 3.8174 154.8722 7.0306 -178.0086 -58.3575 116.6033 148.2267 -36.8125 -176.3403 63.1999 -52.9925 -108.1016 131.4386 15.2462 42.6776 -77.7822 166.0254 -0.4015 150.2525 -149.0609 1.5931 0.1777 -174.7395 67.9888 -106.9284 -142.4446 42.6382 163.5443 41.1843 -75.7464 95.6115 -26.7485 -143.6792 -53.8902 -176.2502 66.8191 4.8132 -174.1026 -65.6361 115.4481 143.6932 -35.2226 10.9196 -168.1296 -59.9709 120.9799 149.7418 -29.3074 -53.0804 68.7113 -174.1826 66.4139 -171.7944 -54.6883 -176.0117 -54.22 62.8861 58.3618 -63.5198 179.1686 179.5329 57.6513 -59.6604 -62.0202 176.0982 58.7865 -179.6186 -1.6553 -0.7081 177.2553 179.9998 0.2941 1.0592 -178.6465 -179.8272 -0.013 -0.7859 179.0283 -179.8165 0.545 1.1096 -178.5288 -0.108 179.3597 -178.0258 1.4419 0.0026 179.8986 -179.8076 0.0884 -0.5937 179.9897 179.1105 -0.3061 -0.6444 -179.8519 178.9941 -0.2133 0.5796 179.8719 -178.8869 0.4054 0.468 179.8948 -179.4275 -0.0007 -0.2286 -179.5216 179.1872 -0.1057 -0.1467 -179.5742 179.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,14,16,15,17,9,10,12,13,6,7,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:41OOO1CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4s5;s4;s5;s9s10;s6;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s6;s7;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.016978 0.000000 2.895197 2.889471 0.000000 1.455110 3.824794 2.423799 0.000000 3.831182 1.453767 2.418762 2.499288 0.000000 1.466378 4.672209 3.297637 1.517696 3.492008 0.000000 4.704775 1.467260 3.346524 3.488980 1.518121 3.953978 0.000000 2.534218 2.533431 1.198522 1.525330 1.526219 2.607043 2.636066 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0.39461 1.13247 0.85913 0.97982 0.85009 1.24957 0.96535 1.18267 0.31339 0.32444 0.24074 1.17436 0.81375 0.75964 0.47674 0.90141 0.88365 0.78105 0.00049 -0.09894 -0.00822 1.17436 0.81375 0.76068 0.46964 0.75860 0.89211 0.91567 -0.06023 0.01628 -0.08129 1.17436 0.81384 0.75671 0.64196 0.94719 0.86734 0.77464 0.16782 0.08132 0.11576 1.17436 0.81386 0.75563 0.64832 0.81644 0.83388 0.93919 0.11640 0.07897 0.20922 1.17451 0.81360 0.78753 0.37721 0.90765 0.69994 0.90015 0.09930 0.18573 0.09022 1.17423 0.81412 0.72146 0.68137 0.91146 0.90102 0.87459 0.18936 0.16910 0.09274 1.17424 0.81415 0.72278 0.66989 0.87265 0.89209 0.91953 0.07841 0.17145 0.22462 1.17426 0.81425 0.72140 0.62937 0.86592 0.92602 0.87766 0.07901 0.20794 0.11474 1.17433 0.81387 0.75657 0.39069 0.91172 0.82255 0.88456 -0.17899 0.10061 -0.09046 1.17432 0.81391 0.75681 0.38505 0.83211 0.90388 0.88698 0.07960 -0.16165 -0.10255 1.17436 0.81401 0.75141 0.55405 0.91236 0.81350 0.90317 0.02686 0.23147 0.22549 1.17435 0.81398 0.75285 0.56229 0.80532 0.95602 0.86763 0.18844 0.11833 0.12533 1.17434 0.81396 0.75140 0.54243 0.94376 0.81048 0.87911 0.15833 0.19026 0.12798 1.17434 0.81401 0.75055 0.53460 0.82255 0.92213 0.89105 0.23800 0.04084 0.22448 1.17439 0.81411 0.75558 0.51332 0.94061 0.80134 0.87908 0.14063 0.15606 0.05418 1.17438 0.81409 0.75568 0.52255 0.81124 0.92140 0.88876 0.20934 -0.04080 0.18698 1.17438 0.81411 0.75503 0.51562 0.91928 0.80896 0.89403 -0.04172 0.21949 0.17717 1.17438 0.81412 0.75464 0.51787 0.81189 0.93476 0.87698 0.17478 0.10932 0.06724 1.17439 0.81414 0.75577 0.52466 0.93334 0.80726 0.87954 0.08971 0.19063 0.06977 1.17439 0.81413 0.75576 0.52815 0.80645 0.94169 0.87198 0.15590 0.11869 0.07665 0.51146 0.22115 0.51563 0.23853 0.50869 0.26083 0.50839 0.24392 0.51053 0.25672 0.50871 0.25660 0.51225 0.26451 0.51280 0.26375 0.51268 0.20765 0.50824 0.19652 0.52012 0.23125 0.52033 0.24146 0.51874 0.24672 0.51783 0.24315 0.51946 0.24987 0.51918 0.24664 0.51901 0.24660 0.51858 0.24549 3.1269 -1.4986 4.3362 5.5521 -134.7780 -124.8653 -136.0553 8.8422 2.4061 3.8990 -2.8784 7.0342 -4.1558 8.8422 2.4061 3.8990 90.0341 -8.4065 16.8590 10.3470 -42.8415 -27.3068 -1.0629 -22.2724 6.9008 -23.0153 -4741.9003 -2666.8893 -1132.1281 92.5712 73.8367 240.6579 33.0277 -9.8683 68.1441 -1339.9117 -978.6280 -637.0339 11.0530 53.5759 38.9113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,14,16,15,17,9,10,12,13,6,7,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:41OOO1CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4s5;s4;s5;s9s10;s6;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s6;s7;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116420 0.000000 2.855988 2.894174 0.000000 1.502105 3.914037 2.442198 0.000000 3.905046 1.498278 2.446804 2.548975 0.000000 1.497726 4.866845 3.077886 1.538149 3.639524 0.000000 4.914212 1.502292 3.241224 3.613842 1.534330 4.242556 0.000000 2.552101 2.566229 1.255524 1.524188 1.519669 2.561873 2.623015 0.000000 2.560543 4.447975 3.717925 1.524775 2.970080 2.689576 4.158690 2.607043 0.000000 4.403396 2.572699 3.675925 2.968691 1.524839 4.286532 2.630224 2.576545 2.551264 0.000000 3.920585 3.878916 4.239556 2.550684 2.511935 3.679968 3.471663 2.992715 1.547560 1.547199 0.000000 2.572737 6.036273 4.556933 2.672060 4.726673 1.492586 5.177076 3.910124 3.193812 5.097510 4.099571 0.000000 5.052181 2.578375 3.379566 4.032417 2.691883 4.139153 1.493397 3.126473 4.935709 3.983477 4.544613 5.033307 0.000000 2.960251 7.088495 5.493585 3.371589 5.682471 2.541745 6.348343 4.823366 3.456631 5.776894 4.570790 1.418019 6.370252 0.000000 5.151592 2.979708 3.054589 4.448493 3.366853 4.440315 2.546615 3.352003 5.627748 4.849816 5.521249 5.537558 1.418404 6.875554 0.000000 3.863047 6.404671 5.323796 3.707583 5.228145 2.508992 5.277584 4.678814 4.202242 5.676792 4.712342 1.420233 4.893251 2.450678 5.522164 0.000000 5.682836 3.859370 4.566741 4.707097 3.756361 4.478813 2.505731 4.178781 5.488450 4.797127 5.024803 4.985847 1.420676 6.360046 2.451741 4.449364 0.000000 4.371725 8.266710 6.853016 4.696470 6.854453 3.831914 7.389567 6.135242 4.582114 6.836368 5.493195 2.453390 7.364367 1.412393 7.969177 2.825519 7.128986 0.000000 5.838842 4.388361 4.068216 5.384431 4.704365 5.003385 3.833327 4.496662 6.667347 6.171688 6.680886 5.940745 2.450634 7.317173 1.412243 5.719195 2.821526 8.309326 0.000000 5.026479 7.685964 6.716956 4.941077 6.479902 3.810444 6.490722 6.020441 5.163709 6.747591 5.606555 2.455582 6.131380 2.828305 6.836605 1.411247 5.493053 2.447577 6.945918 0.000000 6.308864 5.029324 5.296598 5.597800 4.991338 5.034953 3.810104 5.141269 6.548475 6.131040 6.276888 5.427804 2.458181 6.831997 2.833060 4.690808 1.411577 7.504607 2.447301 5.627927 0.000000 5.234712 8.531651 7.381736 5.348584 7.201313 4.330100 7.453241 6.646071 5.325230 7.267642 5.953073 2.837818 7.265563 2.451222 7.956710 2.449556 6.762129 1.414431 8.153581 1.415451 6.991079 0.000000 6.380319 5.244848 5.090223 5.896942 5.381207 5.276980 4.330885 5.275564 7.076989 6.721370 7.010041 5.889716 2.837987 7.296219 2.454116 5.335727 2.447644 8.089834 1.414434 6.381354 1.415385 7.698506 0.000000 2.173838 4.688718 2.798930 2.229560 3.722013 1.100367 4.030231 2.631085 3.593662 4.701427 4.375567 2.206374 3.576647 3.426485 3.637731 2.753333 3.923554 4.609573 4.017421 4.135485 4.275528 4.896908 4.318978 0.000000 5.696421 2.187056 4.289667 4.293807 2.216460 4.939858 1.102130 3.524130 4.518117 2.721793 3.487659 5.654360 2.197420 6.772561 3.443583 5.608689 2.707606 7.680479 4.613548 6.673933 4.098874 7.638350 4.880549 4.844135 0.000000 2.821331 4.781783 3.933003 2.140516 3.423716 3.443736 4.816430 2.987454 1.108288 2.841836 2.182060 4.058050 5.704167 4.093340 6.263517 5.199728 6.416515 5.237180 7.364612 6.136583 7.492872 6.154862 7.919243 4.328813 5.216882 0.000000 2.775527 5.448335 4.573118 2.163924 3.951707 2.761240 4.971182 3.522083 1.103719 3.511843 2.193414 2.730040 5.597986 2.641797 6.336676 3.759657 5.928008 3.615930 7.242383 4.493547 6.885682 4.436077 7.490238 3.809768 5.249721 1.778297 0.000000 5.461783 2.710486 4.537375 3.993377 2.159470 5.197443 2.698963 3.508527 3.520712 1.105258 2.204432 5.903211 4.160043 6.627875 5.171008 6.293326 4.859318 7.580949 6.500968 7.285546 6.257878 7.876676 6.967298 5.537637 2.373664 3.845371 4.368634 0.000000 4.570538 2.962274 3.814134 3.321076 2.162302 4.802481 3.475277 2.888945 2.813458 1.107791 2.188862 5.712146 4.819100 6.235476 5.483382 6.476949 5.775873 7.359374 6.840571 7.560502 7.076997 7.956389 7.539950 5.270613 3.673554 2.653864 3.835849 1.779337 0.000000 4.247245 4.083396 4.589640 2.876566 2.784217 3.602746 3.266799 3.351191 2.189375 2.187076 1.107563 3.776213 4.151596 4.413181 5.295762 4.069101 4.337763 5.178424 6.339118 4.883669 5.564869 5.384758 6.457486 4.204968 3.116635 3.097157 2.498893 2.530468 3.103136 0.000000 4.728380 4.721029 5.238093 3.493404 3.472091 4.613804 4.411494 4.015108 2.177592 2.183751 1.105354 4.846682 5.568967 5.069114 6.588218 5.462091 5.987035 5.833564 7.765328 6.172299 7.262296 6.341012 8.064005 5.400211 4.254332 2.472655 2.540849 2.540029 2.514916 1.778589 0.000000 2.563319 7.148507 5.341438 3.254216 5.731296 2.746860 6.624321 4.740280 3.262949 5.753074 4.613083 2.169588 6.776866 1.095446 7.180555 3.436688 6.973941 2.188270 7.718880 3.923190 7.523365 3.449551 7.879521 3.714479 7.123476 3.615447 2.506573 6.698531 6.020319 4.716950 5.044882 0.000000 5.071848 2.597893 2.528569 4.426283 3.210163 4.673483 2.756213 3.102667 5.617701 4.717597 5.586941 5.952009 2.170442 7.197149 1.093858 6.170044 3.437669 8.400935 2.187931 7.539885 3.926814 8.554164 3.451013 3.950564 3.758815 6.075528 6.447549 5.106790 5.147888 5.575967 6.628684 7.342426 0.000000 4.192686 5.897961 5.040305 3.852898 4.906649 2.707393 4.673362 4.483562 4.553163 5.568216 4.850076 2.182288 4.064535 3.444314 4.687537 1.097601 3.477542 3.923026 4.781579 2.179524 3.603909 3.444699 4.287340 2.558537 5.017577 5.590609 4.348864 6.092045 6.451680 4.121533 5.713698 4.339569 5.453561 0.000000 6.006474 4.183582 5.188497 4.892585 3.916900 4.751866 2.704627 4.558890 5.385094 4.638062 4.702441 5.027945 2.184894 6.315461 3.446755 4.385265 1.097881 6.948652 3.919300 5.255740 2.176396 6.494519 3.441305 4.420099 2.488936 6.368270 5.734650 4.548618 5.701844 3.859653 5.544898 6.994565 4.343020 3.510605 0.000000 5.001545 9.127176 7.647021 5.440754 7.679389 4.714202 8.327788 6.933520 5.162726 7.534792 6.137751 3.444256 8.385334 2.175222 8.978041 3.921063 8.196995 1.095635 9.348557 3.441090 8.598132 2.179429 9.167718 5.551195 8.606464 5.652119 4.126028 8.296936 7.956640 5.932994 6.331952 2.520578 9.352785 5.018499 7.994830 0.000000 6.256291 5.021367 4.380018 5.998007 5.434226 5.595813 4.715548 5.059392 7.372052 6.944673 7.514593 6.611289 3.440400 7.937750 2.172080 6.487413 3.916863 8.973328 1.095363 7.722880 3.440755 8.884695 2.179349 4.557531 5.564964 7.977427 7.969918 7.333003 7.502734 7.265744 8.608326 8.259328 2.516842 5.603127 5.014597 9.982750 0.000000 5.995710 8.174579 7.429382 5.812003 7.076547 4.683345 6.867818 6.751586 6.058009 7.388809 6.314449 3.447166 6.383150 3.923998 7.128729 2.175412 5.522781 3.441166 7.103586 1.095719 5.490911 2.180624 6.335735 4.843448 6.955116 7.077634 5.444726 7.809812 8.282523 5.467947 6.875584 5.018765 7.943086 2.507509 5.215120 4.347507 7.911355 0.000000 7.024282 5.994222 6.296588 6.338626 5.872112 5.650177 4.681560 6.054666 7.182960 6.880963 6.869531 5.779813 3.449841 7.133238 3.928843 4.808167 2.176644 7.615206 3.441682 5.500913 1.095831 6.908900 2.181657 4.961581 4.794853 8.189425 7.390199 6.946805 7.883294 6.036232 7.790704 7.937133 5.022562 3.727077 2.503690 8.707411 4.348326 5.153653 0.000000 6.303628 9.547331 8.474860 6.419714 8.220786 5.425743 8.424746 7.722633 6.300238 8.216591 6.853094 3.933499 8.228418 3.444107 8.956852 3.442094 7.622434 2.181499 9.100980 2.181447 7.789884 1.095683 8.547598 5.972016 8.535699 7.104634 5.359310 8.768132 8.915277 6.246298 7.141457 4.357295 9.594797 4.349511 7.281930 2.512648 9.840716 2.512523 7.587856 0.000000 7.133939 6.314043 5.984412 6.800189 6.453812 6.025553 5.426568 6.254308 8.021202 7.797949 8.028853 6.529328 3.933707 7.903008 3.446272 5.878009 3.440875 8.609176 2.181725 6.802193 2.181434 8.131052 1.095723 5.023674 5.955172 8.870657 8.366356 8.057165 8.610875 7.447790 9.082219 8.524189 4.357844 4.840376 4.346285 9.679729 2.513040 6.652113 2.514103 8.915149 0.000000 0.3531368 0.2123864 0.1631968 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= 260 260 260 260 260 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13606 LenP2D= 43481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.05D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.853624068120 -996.872371006394 -0.018746938274 -997.085821693323 -0.213450686930 -997.162598599588 -0.076776906265 -997.197704042713 -0.035105443126 -997.198379158680 -0.000675115967 -997.198459384854 -0.000080226173 -997.198491118241 -0.000031733387 -997.198577353945 -0.000086235704 -997.198576932044 0.000000421900 -997.198577977440 -0.000001045395 -997.198578040446 -0.000000063007 -997.198578098856 -0.000000058410 -997.198578101224 -0.000000002368 -997.198578101338 -0.000000000114 -997.198578101370 -0.000000000033 -997.198578101 16 9.933682779869e+02 -6.137933885922e+03 2.240052943320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23022688e+00 -5.89598891e-01 1.70599102e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007952224 0.003398441 -0.031885210 -0.029388597 0.015078429 -0.006571237 -0.046012390 0.004125377 -0.066750195 -0.010033877 0.008669762 0.004744892 0.010384982 0.004944971 0.000439811 -0.002229132 -0.011476701 0.005964777 0.003668329 -0.009982757 0.004724123 0.045513366 -0.008672066 0.064426346 0.014299901 0.001502332 0.001362231 -0.001407709 0.009140554 0.008261334 0.006891362 0.003421545 0.008702210 -0.007907345 0.003330537 -0.003233145 0.000707180 0.007515988 0.005971584 0.001376867 0.005744046 -0.008515816 -0.005616985 0.010077322 -0.007344372 -0.004069888 -0.002466019 0.003522477 0.001687030 -0.000653776 0.003939096 0.009197807 0.001108878 -0.003814344 -0.005339689 -0.000537466 -0.008300150 -0.001774823 -0.005182918 0.008863640 0.004440364 -0.008738260 0.005152729 0.009404494 -0.004100017 0.004514678 -0.001598268 -0.010624737 -0.004628920 -0.002691577 0.003032335 0.003282089 0.006103658 0.000738365 0.001686488 -0.002988895 -0.001061052 0.000712480 -0.003911197 -0.000801609 0.000033988 -0.000676117 -0.002976114 -0.000893687 0.001504724 -0.002108217 -0.001560866 -0.000882423 -0.000093828 -0.001045928 -0.000658792 -0.000235471 -0.000951160 -0.000905213 0.000762541 -0.001355659 -0.000099235 -0.000680032 0.001441495 -0.004454615 -0.000735225 0.001214206 0.002736833 0.001076387 0.005840602 0.004014058 0.000424394 -0.001806348 -0.002016991 -0.000332087 -0.002997476 -0.000238364 -0.002535768 0.004187982 0.001771068 -0.003911643 0.002085432 0.003912005 -0.001949892 0.002149295 -0.000664128 -0.004236549 -0.001569474 0.066750195 0.012021971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.213895885512 -997.213908801890 -0.000012916379 -997.213908514697 0.000000287193 -997.213908907365 -0.000000392668 -997.213908920822 -0.000000013456 -997.213908926087 -0.000000005265 -997.213908926779 -0.000000000693 -997.213908926794 -0.000000000014 -997.213908927 8 9.922826839834e+02 -6.054072748099e+03 2.198870484644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.788654 -18.785477 -18.768040 -9.999707 -9.980016 -9.978420 -9.977475 -9.972740 -9.929432 -9.927312 -9.920904 -9.919421 -9.918588 -9.918482 -9.918153 -9.917426 -9.917413 -9.916937 -9.916294 -9.914684 -9.914451 -9.911420 -9.907786 -0.991873 -0.982819 -0.954749 -0.788681 -0.786078 -0.765838 -0.704687 -0.703557 -0.685587 -0.682301 -0.679399 -0.664625 -0.612383 -0.610177 -0.566776 -0.562532 -0.554507 -0.551979 -0.537412 -0.525610 -0.489066 -0.474202 -0.471574 -0.449063 -0.444067 -0.432459 -0.422039 -0.417347 -0.412476 -0.408636 -0.402092 -0.393518 -0.384673 -0.381309 -0.380763 -0.379141 -0.370203 -0.368351 -0.356641 -0.353061 -0.337457 -0.333623 -0.325680 -0.318741 -0.317553 -0.315388 -0.309554 -0.308890 -0.304790 -0.285809 -0.280269 -0.238732 -0.237162 -0.235421 -0.233302 -0.226277 -0.223226 -0.207518 -0.093404 -0.054069 -0.050234 -0.048186 -0.044535 0.014632 0.038075 0.040397 0.059323 0.079170 0.083860 0.087831 0.094383 0.095721 0.103373 0.106515 0.114926 0.117089 0.121662 0.124446 0.127921 0.133894 0.135274 0.139210 0.145445 0.147151 0.150631 0.158127 0.160009 0.164869 0.167814 0.174579 0.188538 0.198649 0.203657 0.210341 0.214826 0.220314 0.226238 0.232834 0.239504 0.244597 0.247751 0.254221 0.264230 0.267126 0.268526 0.274908 0.280706 0.288321 0.298452 0.301479 0.311669 0.322312 0.324084 0.328633 0.332161 0.335844 0.337881 0.342195 0.346943 0.348619 0.354911 0.360620 0.367229 0.368428 0.374752 0.375320 0.384280 0.386946 0.390325 0.393943 0.396681 0.400469 0.406804 0.411974 0.417872 0.423104 0.428887 0.431271 0.437620 0.441324 0.456726 0.458447 0.473729 0.477001 0.487178 0.491784 0.496764 0.509014 0.518176 0.521331 0.535879 0.556281 0.570068 0.572825 0.583733 0.595498 0.607203 0.612597 0.615543 0.618832 0.625049 0.626214 0.636385 0.654792 0.668757 0.682781 0.695567 0.704241 0.714516 0.735911 0.737374 0.760001 0.788900 0.800468 0.828885 0.845236 0.853502 0.867329 0.897325 0.899077 0.906027 0.917223 0.945031 0.946596 0.956494 0.967105 0.978192 0.983136 0.986158 1.001160 1.003460 1.014124 1.038135 1.042869 1.052675 1.064664 1.091615 1.103024 1.122100 1.129742 1.134509 1.149809 1.163010 1.172524 1.192411 1.199296 1.251325 1.261019 1.273353 1.320054 1.330932 1.362422 1.376707 1.398626 1.440961 1.482957 1.501660 1.706582 1.727607 1.756064 22.280516 22.338926 22.428976 22.513487 22.519995 22.543623 22.549087 22.573883 22.575844 22.608770 22.615811 22.620785 22.656178 22.665105 22.669864 22.674960 22.679161 22.680470 22.768882 22.770392 41.530994 41.548240 41.567525 29.116858 29.116852 29.116164 15.953535 15.955427 15.955604 15.955925 15.955694 15.954304 15.954368 15.956404 15.958067 15.954711 15.954843 15.955755 15.956047 15.956054 15.955939 15.955936 15.954579 15.956165 15.955662 15.954322 2.276522 2.303047 2.695768 1.504558 1.502849 1.443114 1.649274 1.649174 1.607732 1.605711 1.652279 1.747266 1.756473 1.675981 1.533725 1.474133 1.535590 1.473719 1.581340 1.489329 1.275253 1.195442 1.111757 1.294698 1.325693 1.403196 1.443518 1.406098 1.365608 1.385817 1.344129 1.362146 1.248243 1.270600 1.514583 1.325524 1.738940 1.439172 1.683046 1.687963 1.124213 1.192363 1.498033 1.343018 1.446772 1.473504 1.431298 1.482167 1.434591 1.630254 1.650429 1.883228 1.338994 1.709016 1.322868 1.870137 1.678818 2.193413 2.027948 1.511942 1.418393 1.540971 1.407041 2.092927 2.061177 2.027453 2.466408 1.154741 1.471929 1.437335 1.346734 1.464050 1.209619 1.348439 1.373906 1.228708 1.232769 1.517641 1.210337 1.167006 1.231536 1.422033 1.416804 1.331304 1.284280 1.579534 1.483256 1.461928 1.363205 1.429524 1.373797 1.629792 1.384320 1.350716 1.220253 1.218511 1.508154 1.271397 1.492239 1.488722 1.328365 1.480219 1.303479 1.360261 1.434510 1.443391 1.679087 1.357817 1.622311 1.613534 1.747101 1.652331 1.723474 1.644668 1.667294 1.843276 2.050296 2.031829 1.707900 1.845397 1.666935 1.740185 1.850029 1.910766 1.817190 1.746903 2.012306 1.728763 1.846717 2.076849 1.784174 1.833565 1.910662 1.829459 2.035102 2.187050 2.097148 2.179089 2.314150 2.067497 1.968898 1.777144 1.992017 2.115890 2.089104 2.325616 2.174714 2.025063 1.899120 2.072572 2.054752 2.059385 2.123598 2.229625 2.057993 2.070052 2.468296 2.375924 3.095715 2.043788 2.162324 2.325372 1.835695 1.911848 2.027128 1.996842 2.270481 2.343055 2.476254 2.426761 2.357153 2.280833 2.269286 2.479419 2.441424 2.782304 2.746246 2.735896 2.900622 2.828158 2.908894 2.808266 2.931804 2.816056 2.921525 2.804295 3.025516 2.836399 2.951511 2.997409 2.945577 2.948898 2.972912 2.926485 2.990589 3.015079 2.922424 2.893839 2.630358 2.732555 2.680561 2.651798 2.631061 2.871179 2.786325 2.816572 2.715863 2.749018 2.749434 2.709717 2.733424 2.921447 2.886169 2.981389 2.965979 2.909343 2.930482 5.255544 5.343773 5.247412 57.414382 57.408585 57.421797 57.415656 57.411602 57.405996 57.405971 57.411565 57.414562 57.399354 57.381696 57.400588 57.383138 57.391931 57.390407 57.392734 57.384140 57.396628 57.381089 57.381546 105.842598 105.841736 105.841164 9.922826839834D+02 PT6031.800S 2018-01-23T21:19:42.000+01:00 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268755 -0.265102 -0.097678 0.316063 0.340429 -0.340941 -0.386257 -0.035839 -0.529457 -0.539810 -0.410575 0.414538 0.431540 -0.406672 -0.364551 -0.392069 -0.412557 -0.229296 -0.243643 -0.236366 -0.235977 -0.239215 -0.243797 0.267386 0.245839 0.230481 0.247686 0.232747 0.234687 0.223239 0.223448 0.279669 0.295231 0.248629 0.238208 0.234534 0.239028 0.230668 0.234183 0.234392 0.235930 0.00000 -9.97842 -9.97748 -9.97274 -9.92943 -9.92731 -9.92090 -9.91942 -9.91859 -9.91848 -9.91815 -9.91743 -9.91741 -9.91694 -9.91629 -9.91468 -9.91445 -9.91142 -9.90779 -0.99187 -0.98282 -0.95475 -0.78868 -0.78608 -0.76584 -0.70469 -0.70356 -0.68559 -0.68230 -0.67940 -0.66462 -0.61238 -0.61018 -0.56678 -0.56253 -0.55451 -0.55198 -0.53741 -0.52561 -0.48907 -0.47420 -0.47157 -0.44906 -0.44407 -0.43246 -0.42204 -0.41735 -0.41248 -0.40864 -0.40209 -0.39352 -0.38467 -0.38131 -0.38076 -0.37914 -0.37020 -0.36835 -0.35664 -0.35306 -0.33746 -0.33362 -0.32568 -0.31874 -0.31755 -0.31539 -0.30955 -0.30889 -0.30479 -0.28581 -0.28027 -0.23873 -0.23716 -0.23542 -0.23330 -0.22628 -0.22323 -0.20752 -0.09340 -0.05407 -0.05023 -0.04819 -0.04453 0.01463 0.03807 0.04040 0.05932 0.07917 0.08386 0.08783 0.09438 0.09572 0.10337 0.10652 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0.78553 0.93871 0.87535 0.18626 0.12897 0.04152 0.51152 0.22858 0.51426 0.25576 0.50941 0.26237 0.51190 0.24024 0.51201 0.25848 0.50988 0.25455 0.51265 0.26540 0.51313 0.26362 0.51163 0.21272 0.50781 0.19851 0.51411 0.24031 0.51570 0.25409 0.51571 0.25350 0.51531 0.25032 0.51586 0.25566 0.51597 0.25514 0.51558 0.25267 0.51554 0.25259 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265887 -0.265592 -0.153615 0.256931 0.322574 -0.342404 -0.365044 0.023900 -0.508449 -0.528535 -0.412017 0.441305 0.445344 -0.388523 -0.350282 -0.389900 -0.404613 -0.234723 -0.240342 -0.230911 -0.242601 -0.237127 -0.237012 0.259902 0.229979 0.228219 0.247866 0.229513 0.235570 0.221945 0.223247 0.275648 0.293682 0.245578 0.230212 0.230793 0.234376 0.228476 0.228897 0.231750 0.231872 0.00000 1.23850506e+00 -5.88617055e-01 1.97082790e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1480 -1.4961 5.0093 6.1026 -134.8653 -121.4851 -138.9724 9.1520 2.5150 3.9665 -3.0910 10.2891 -7.1981 9.1520 2.5150 3.9665 99.1530 -20.1711 27.1289 8.3998 -41.6579 -13.8689 -14.5279 -18.9313 17.0683 -23.3861 -5207.2307 -2785.7756 -1123.3040 98.6659 215.6944 199.9950 31.6747 97.5783 113.3335 -1413.6351 -1094.2230 -654.0583 11.5143 94.3818 31.4884 0 -997.2139089 9.701E-9 1.531E-5 -2.2981164,7.6497161,-5.3515998,6.8043213,1.8698295,2.9490153 C01 [X(C20H18O3)] 1.2385051 -0.5886171 1.9708279 @ -0.000023578 -0.000016228 0.000034800 0.000023809 -0.000016100 0.000029367 0.000011765 0.000004030 -0.000000310 0.000046104 0.000009062 -0.000026885 0.000040183 0.000053854 -0.000022108 0.000024023 0.000012504 -0.000035839 -0.000055875 -0.000017222 -0.000048497 -0.000058243 -0.000038357 0.000003955 -0.000009499 -0.000004306 0.000004371 0.000009361 -0.000013488 0.000004630 -0.000002905 0.000009814 -0.000006487 -0.000019750 -0.000004472 0.000007237 0.000000054 0.000024187 0.000013612 -0.000001357 -0.000004243 -0.000006126 0.000001762 0.000000283 0.000002516 0.000007913 0.000000669 0.000001119 0.000000635 -0.000012358 0.000005267 0.000002568 -0.000000409 -0.000007350 -0.000005655 0.000000255 0.000005104 -0.000005566 -0.000001777 0.000003956 0.000002319 0.000007908 0.000017470 0.000003973 -0.000001681 0.000002455 -0.000000098 -0.000003491 0.000002601 -0.000008690 -0.000002083 0.000009454 0.000014476 0.000008262 0.000005694 0.000002733 -0.000000234 -0.000008855 0.000003590 -0.000002447 -0.000008143 0.000000931 0.000002050 -0.000003300 -0.000003078 0.000005134 -0.000008753 0.000002903 0.000000428 -0.000005104 -0.000000786 0.000004014 -0.000010308 0.000000429 -0.000001614 -0.000004293 -0.000002088 -0.000003140 0.000002329 -0.000004651 -0.000000980 0.000006495 0.000004512 0.000009427 0.000011015 0.000002429 -0.000001934 -0.000004275 -0.000004871 -0.000003261 0.000006246 -0.000001509 -0.000000409 0.000005676 0.000001851 0.000002505 0.000010740 0.000003404 -0.000001472 0.000000585 -0.000003528 -0.000002683 0.000009939 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,14,16,15,17,9,10,12,13,6,7,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:41OOO1CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4s5;s4;s5;s9s10;s6;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s6;s7;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000244894 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,11,14,16,15,17,9,10,12,13,6,7,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:41OOO1CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4s5;s4;s5;s9s10;s6;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s6;s7;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-801.inp" -scrdir="/scratch/" chk=000244894-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 000244894 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000059 0.085983 0.026987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.7056227764 266 624 266 81 81 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 41 41 41 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 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,14,16,15,17,9,10,12,13,6,7,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:41OOO1CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4s5;s4;s5;s9s10;s6;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s6;s7;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.116421 0.000000 2.855988 2.894175 0.000000 1.502105 3.914037 2.442198 0.000000 3.905046 1.498278 2.446804 2.548975 0.000000 1.497726 4.866846 3.077886 1.538148 3.639525 0.000000 4.914212 1.502292 3.241225 3.613841 1.534330 4.242556 0.000000 2.552100 2.566230 1.255524 1.524187 1.519669 2.561872 2.623016 0.000000 2.560543 4.447976 3.717926 1.524775 2.970081 2.689576 4.158690 2.607043 0.000000 4.403396 2.572700 3.675925 2.968691 1.524841 4.286532 2.630224 2.576546 2.551264 0.000000 3.920584 3.878916 4.239556 2.550685 2.511936 3.679968 3.471663 2.992715 1.547560 1.547199 0.000000 2.572737 6.036273 4.556933 2.672060 4.726673 1.492586 5.177076 3.910123 3.193812 5.097511 4.099571 0.000000 5.052182 2.578375 3.379566 4.032417 2.691883 4.139154 1.493397 3.126473 4.935709 3.983477 4.544613 5.033308 0.000000 2.960250 7.088495 5.493585 3.371589 5.682471 2.541745 6.348342 4.823365 3.456631 5.776894 4.570789 1.418019 6.370252 0.000000 5.151592 2.979707 3.054589 4.448493 3.366852 4.440316 2.546615 3.352003 5.627748 4.849816 5.521249 5.537558 1.418404 6.875554 0.000000 3.863047 6.404671 5.323796 3.707583 5.228144 2.508991 5.277583 4.678813 4.202241 5.676792 4.712342 1.420233 4.893250 2.450678 5.522164 0.000000 5.682836 3.859370 4.566741 4.707097 3.756361 4.478814 2.505732 4.178781 5.488450 4.797128 5.024804 4.985847 1.420675 6.360046 2.451742 4.449363 0.000000 4.371725 8.266711 6.853016 4.696470 6.854453 3.831914 7.389567 6.135242 4.582114 6.836368 5.493194 2.453390 7.364367 1.412393 7.969176 2.825519 7.128986 0.000000 5.838842 4.388361 4.068216 5.384431 4.704365 5.003386 3.833327 4.496662 6.667348 6.171689 6.680886 5.940745 2.450634 7.317173 1.412244 5.719194 2.821525 8.309325 0.000000 5.026479 7.685965 6.716956 4.941077 6.479902 3.810444 6.490721 6.020440 5.163708 6.747591 5.606554 2.455581 6.131380 2.828305 6.836605 1.411247 5.493053 2.447577 6.945917 0.000000 6.308865 5.029324 5.296599 5.597800 4.991338 5.034954 3.810104 5.141269 6.548475 6.131040 6.276888 5.427804 2.458180 6.831997 2.833060 4.690808 1.411576 7.504607 2.447301 5.627926 0.000000 5.234712 8.531652 7.381737 5.348585 7.201313 4.330100 7.453241 6.646071 5.325230 7.267642 5.953072 2.837818 7.265563 2.451222 7.956710 2.449557 6.762129 1.414431 8.153581 1.415451 6.991079 0.000000 6.380320 5.244848 5.090223 5.896942 5.381206 5.276981 4.330886 5.275565 7.076989 6.721371 7.010042 5.889717 2.837987 7.296220 2.454117 5.335727 2.447643 8.089834 1.414434 6.381355 1.415385 7.698506 0.000000 2.173839 4.688718 2.798930 2.229560 3.722013 1.100367 4.030231 2.631084 3.593662 4.701427 4.375566 2.206374 3.576647 3.426485 3.637731 2.753332 3.923553 4.609573 4.017421 4.135484 4.275528 4.896909 4.318979 0.000000 5.696421 2.187056 4.289667 4.293806 2.216460 4.939859 1.102130 3.524130 4.518116 2.721792 3.487658 5.654360 2.197420 6.772560 3.443583 5.608689 2.707607 7.680478 4.613548 6.673933 4.098874 7.638350 4.880549 4.844135 0.000000 2.821330 4.781783 3.933003 2.140516 3.423716 3.443735 4.816430 2.987453 1.108288 2.841836 2.182060 4.058050 5.704167 4.093340 6.263517 5.199728 6.416515 5.237180 7.364612 6.136582 7.492872 6.154862 7.919243 4.328813 5.216882 0.000000 2.775526 5.448336 4.573119 2.163925 3.951708 2.761240 4.971182 3.522083 1.103719 3.511843 2.193414 2.730041 5.597986 2.641797 6.336676 3.759658 5.928009 3.615930 7.242384 4.493547 6.885682 4.436077 7.490239 3.809768 5.249721 1.778297 0.000000 5.461783 2.710486 4.537375 3.993377 2.159470 5.197443 2.698963 3.508527 3.520712 1.105258 2.204432 5.903211 4.160042 6.627875 5.171007 6.293326 4.859319 7.580948 6.500968 7.285545 6.257877 7.876676 6.967298 5.537636 2.373663 3.845371 4.368634 0.000000 4.570538 2.962274 3.814134 3.321076 2.162303 4.802481 3.475278 2.888945 2.813459 1.107792 2.188863 5.712146 4.819100 6.235475 5.483382 6.476949 5.775874 7.359374 6.840572 7.560502 7.076997 7.956390 7.539951 5.270613 3.673554 2.653864 3.835849 1.779337 0.000000 4.247245 4.083396 4.589641 2.876566 2.784218 3.602747 3.266799 3.351191 2.189375 2.187075 1.107562 3.776213 4.151596 4.413181 5.295762 4.069101 4.337764 5.178424 6.339118 4.883669 5.564870 5.384758 6.457486 4.204968 3.116635 3.097156 2.498893 2.530467 3.103136 0.000000 4.728380 4.721029 5.238093 3.493404 3.472092 4.613804 4.411493 4.015108 2.177592 2.183750 1.105354 4.846682 5.568967 5.069114 6.588218 5.462091 5.987035 5.833565 7.765328 6.172299 7.262296 6.341012 8.064006 5.400211 4.254331 2.472655 2.540849 2.540029 2.514916 1.778588 0.000000 2.563318 7.148508 5.341438 3.254216 5.731296 2.746859 6.624321 4.740279 3.262949 5.753074 4.613083 2.169587 6.776865 1.095446 7.180554 3.436688 6.973941 2.188270 7.718879 3.923190 7.523364 3.449551 7.879521 3.714478 7.123476 3.615447 2.506574 6.698531 6.020320 4.716950 5.044883 0.000000 5.071848 2.597892 2.528569 4.426282 3.210162 4.673483 2.756213 3.102667 5.617701 4.717597 5.586941 5.952009 2.170442 7.197149 1.093858 6.170043 3.437669 8.400934 2.187932 7.539885 3.926814 8.554164 3.451014 3.950563 3.758815 6.075527 6.447549 5.106789 5.147888 5.575967 6.628684 7.342425 0.000000 4.192687 5.897962 5.040305 3.852898 4.906649 2.707393 4.673362 4.483562 4.553163 5.568216 4.850075 2.182288 4.064535 3.444315 4.687538 1.097601 3.477543 3.923026 4.781579 2.179524 3.603909 3.444700 4.287340 2.558537 5.017578 5.590609 4.348865 6.092045 6.451681 4.121534 5.713698 4.339569 5.453561 0.000000 6.006474 4.183583 5.188497 4.892585 3.916900 4.751867 2.704627 4.558891 5.385094 4.638062 4.702441 5.027945 2.184893 6.315461 3.446755 4.385265 1.097881 6.948652 3.919300 5.255740 2.176395 6.494519 3.441305 4.420099 2.488937 6.368270 5.734651 4.548618 5.701845 3.859653 5.544898 6.994565 4.343021 3.510605 0.000000 5.001545 9.127176 7.647021 5.440754 7.679389 4.714201 8.327787 6.933519 5.162726 7.534792 6.137751 3.444255 8.385334 2.175222 8.978041 3.921063 8.196995 1.095635 9.348556 3.441089 8.598131 2.179428 9.167718 5.551194 8.606463 5.652119 4.126028 8.296935 7.956640 5.932994 6.331952 2.520579 9.352784 5.018499 7.994829 0.000000 6.256292 5.021367 4.380018 5.998007 5.434226 5.595813 4.715548 5.059392 7.372052 6.944674 7.514593 6.611289 3.440400 7.937750 2.172081 6.487413 3.916863 8.973328 1.095363 7.722879 3.440755 8.884696 2.179349 4.557531 5.564965 7.977427 7.969918 7.333003 7.502734 7.265744 8.608326 8.259328 2.516843 5.603127 5.014597 9.982749 0.000000 5.995710 8.174580 7.429383 5.812003 7.076547 4.683346 6.867818 6.751586 6.058009 7.388810 6.314449 3.447166 6.383150 3.923999 7.128730 2.175413 5.522781 3.441166 7.103586 1.095720 5.490912 2.180623 6.335735 4.843448 6.955117 7.077634 5.444727 7.809812 8.282524 5.467948 6.875584 5.018765 7.943087 2.507509 5.215120 4.347506 7.911355 0.000000 7.024283 5.994222 6.296589 6.338626 5.872111 5.650177 4.681560 6.054666 7.182960 6.880963 6.869531 5.779813 3.449840 7.133238 3.928844 4.808167 2.176643 7.615206 3.441682 5.500913 1.095831 6.908900 2.181656 4.961581 4.794853 8.189424 7.390199 6.946804 7.883294 6.036233 7.790703 7.937133 5.022562 3.727077 2.503689 8.707410 4.348326 5.153654 0.000000 6.303628 9.547332 8.474861 6.419714 8.220786 5.425743 8.424746 7.722633 6.300237 8.216591 6.853094 3.933499 8.228418 3.444107 8.956853 3.442095 7.622435 2.181499 9.100980 2.181447 7.789884 1.095683 8.547598 5.972016 8.535699 7.104634 5.359310 8.768132 8.915278 6.246298 7.141457 4.357295 9.594797 4.349511 7.281930 2.512648 9.840716 2.512523 7.587857 0.000000 7.133940 6.314043 5.984413 6.800189 6.453811 6.025554 5.426568 6.254308 8.021203 7.797950 8.028854 6.529329 3.933708 7.903009 3.446273 5.878009 3.440875 8.609176 2.181724 6.802193 2.181434 8.131052 1.095722 5.023674 5.955173 8.870657 8.366357 8.057165 8.610876 7.447791 9.082219 8.524189 4.357845 4.840376 4.346285 9.679729 2.513040 6.652113 2.514104 8.915149 0.000000 C20H18O3 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 0 288.2121999999998 AuxInfo=1/0/N:22,23,18,20,19,21,11,14,16,15,17,9,10,12,13,6,7,8,4,5,3,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1/rA:41OOO1CCCCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4s5;s4;s5;s9s10;s6;s7;s12;s13;s12;s13;s14;s15;s16;s17;s18s20;s19s21;s6;s7;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3531368 0.2123864 0.1631968 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= 15225 NPrTT= 78352 LenC2= 13606 LenP2D= 43481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.05D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.877823217655 -996.982991418775 -0.105168201120 -997.066667565750 -0.083676146975 -996.497900587257 0.568766978493 -997.169404873335 -0.671504286078 -997.212930718837 -0.043525845501 -997.213852131887 -0.000921413050 -997.213868012253 -0.000015880366 -997.213886152225 -0.000018139972 -997.213915970344 -0.000029818118 -997.213915764091 0.000000206252 -997.213916669599 -0.000000905507 -997.213916868515 -0.000000198916 -997.213916954926 -0.000000086411 -997.213916956409 -0.000000001483 -997.213916956735 -0.000000000326 -997.213916956738 -0.000000000003 -997.213916956758 -0.000000000020 -997.213916957 18 9.922826046319e+02 -6.054072472894e+03 2.198870328529e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062386. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 4.26D+02 7.93D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.12D+02 1.75D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.70D-01 6.13D-02. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.58D-04 6.77D-04. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.32D-08 1.57D-05. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.60D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.94D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 593 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.841 4.497 233.631 -21.953 -9.263 171.369 397.020 15.101 444.913 -64.506 -49.610 362.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4947.200S 2018-01-23T21:40:30.000+01:00 -18.78865 -18.78549 -18.76805 -9.99972 -9.98001 -9.97843 -9.97747 -9.97276 -9.92944 -9.92730 -9.92091 -9.91942 -9.91860 -9.91847 -9.91816 -9.91743 -9.91742 -9.91694 -9.91628 -9.91470 -9.91444 -9.91141 -9.90777 -0.99187 -0.98282 -0.95475 -0.78868 -0.78607 -0.76584 -0.70469 -0.70355 -0.68559 -0.68230 -0.67940 -0.66462 -0.61238 -0.61018 -0.56678 -0.56253 -0.55451 -0.55198 -0.53741 -0.52561 -0.48906 -0.47420 -0.47158 -0.44906 -0.44406 -0.43246 -0.42204 -0.41735 -0.41248 -0.40863 -0.40209 -0.39352 -0.38468 -0.38131 -0.38076 -0.37914 -0.37020 -0.36835 -0.35664 -0.35307 -0.33746 -0.33362 -0.32568 -0.31874 -0.31755 -0.31539 -0.30955 -0.30889 -0.30479 -0.28581 -0.28027 -0.23873 -0.23717 -0.23542 -0.23330 -0.22628 -0.22322 -0.20752 -0.09340 -0.05406 -0.05024 -0.04819 -0.04453 0.01462 0.03805 0.04040 0.05932 0.07917 0.08386 0.08783 0.09439 0.09573 0.10337 0.10650 0.11493 0.11708 0.12165 0.12444 0.12793 0.13389 0.13527 0.13920 0.14544 0.14715 0.15062 0.15812 0.16000 0.16486 0.16780 0.17458 0.18853 0.19864 0.20365 0.21029 0.21482 0.22031 0.22624 0.23283 0.23950 0.24461 0.24775 0.25422 0.26422 0.26715 0.26854 0.27491 0.28071 0.28832 0.29844 0.30148 0.31166 0.32229 0.32402 0.32862 0.33215 0.33584 0.33788 0.34221 0.34693 0.34857 0.35493 0.36062 0.36725 0.36842 0.37477 0.37531 0.38429 0.38694 0.39032 0.39393 0.39664 0.40047 0.40682 0.41198 0.41789 0.42311 0.42888 0.43127 0.43764 0.44134 0.45671 0.45842 0.47374 0.47700 0.48715 0.49178 0.49677 0.50903 0.51818 0.52133 0.53587 0.55628 0.57008 0.57282 0.58375 0.59552 0.60719 0.61257 0.61554 0.61885 0.62501 0.62621 0.63638 0.65477 0.66874 0.68276 0.69556 0.70423 0.71453 0.73593 0.73736 0.76004 0.78888 0.80046 0.82891 0.84524 0.85351 0.86732 0.89733 0.89908 0.90603 0.91722 0.94505 0.94659 0.95649 0.96713 0.97820 0.98314 0.98615 1.00116 1.00345 1.01411 1.03814 1.04284 1.05263 1.06466 1.09161 1.10305 1.12210 1.12973 1.13451 1.14981 1.16300 1.17253 1.19241 1.19929 1.25132 1.26103 1.27336 1.32004 1.33094 1.36245 1.37669 1.39862 1.44097 1.48296 1.50167 1.70657 1.72760 1.75604 22.28052 22.33893 22.42897 22.51348 22.52000 22.54362 22.54910 22.57388 22.57585 22.60876 22.61581 22.62078 22.65618 22.66510 22.66987 22.67495 22.67916 22.68048 22.76887 22.77040 41.53099 41.54824 41.56752 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.265849 -0.265580 -0.153579 0.256932 0.322340 -0.342528 -0.364969 0.024005 -0.508476 -0.528615 -0.412035 0.441201 0.445451 -0.388617 -0.350265 -0.389795 -0.404578 -0.234647 -0.240302 -0.230866 -0.242612 -0.237169 -0.237063 0.260013 0.229984 0.228206 0.247891 0.229535 0.235588 0.221967 0.223256 0.275670 0.293649 0.245570 0.230175 0.230768 0.234339 0.228448 0.228899 0.231777 0.231881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.265849 -0.265580 -0.153579 0.256932 0.322340 -0.082515 -0.134985 0.024005 -0.032379 -0.063492 0.033187 0.441201 0.445451 -0.112947 -0.056616 -0.144225 -0.174402 -0.003880 -0.005963 -0.002418 -0.013713 -0.005392 -0.005182 0.00000 1.19878981e+00 6.62710020e-01 -1.97192084e+00 2.31840962e+02 4.49666891e+00 2.33630977e+02 -2.19532004e+01 -9.26262731e+00 1.71369176e+02 -6.0408 -2.6522 -0.0005 -0.0002 0.0003 3.8631 14.5816 27.1691 45.0092 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9828 26.9936 45.0020 53.0533 67.5955 81.8090 100.8426 122.2018 156.5676 179.3631 203.0976 241.6080 266.0139 290.3258 305.5056 341.7743 371.6774 380.8574 386.0271 399.2723 405.8769 407.6619 425.7338 491.2401 510.0393 517.0149 569.6557 600.9009 613.3949 614.5086 615.0804 652.8017 694.7575 703.2763 710.4873 733.5313 752.4829 768.7498 783.9176 797.0020 822.0804 832.7431 852.3019 857.1850 864.1165 879.7496 896.5389 917.2715 928.4504 934.5403 957.0257 979.8506 987.3435 988.1768 988.9641 1000.1611 1002.0759 1026.2904 1026.4759 1030.9470 1063.9041 1068.6546 1077.0801 1082.8212 1084.6188 1113.8027 1165.4265 1173.3097 1173.4722 1175.4738 1186.1323 1188.7148 1207.7138 1212.9717 1232.5751 1259.7925 1270.5760 1302.4973 1313.8033 1315.0549 1329.1138 1336.4668 1347.4401 1365.2649 1366.7360 1387.3411 1388.5916 1440.5055 1442.3843 1466.3529 1470.8137 1475.8537 1485.0270 1485.2203 1588.8992 1589.6074 1612.8503 1613.6781 1615.4355 2989.8140 2991.2704 2993.2111 3050.3447 3052.1061 3056.5200 3064.1665 3074.6285 3111.5689 3117.8672 3129.5655 3131.1284 3141.1439 3144.5720 3152.7574 3160.6171 3166.2179 3176.0511 6.2775 4.5458 4.1270 4.6504 4.7106 4.4769 6.2128 3.5295 5.9833 3.6287 5.6984 3.2348 5.8433 4.1393 4.4538 3.8778 2.9742 5.0778 5.4149 5.5131 3.0038 2.9916 5.6246 3.9498 4.2796 3.3239 4.1329 5.4803 5.9172 6.3384 6.0972 3.0751 5.5249 2.0761 1.8273 3.5793 2.7246 2.1526 2.7133 3.9642 4.0129 4.3308 4.5321 1.2528 1.2513 1.6952 2.4121 2.8491 1.4641 1.4151 3.8611 1.4458 1.5383 4.3155 4.6157 1.3276 1.3097 2.1405 2.1331 1.5320 1.8355 1.8240 1.5560 1.5852 1.6103 1.5770 1.8137 1.1571 1.0705 2.1989 1.1180 1.1203 2.3534 2.7100 1.6020 1.6837 1.6105 1.9100 1.5160 1.5081 1.4723 1.4954 1.4230 2.2647 2.5529 5.2454 4.6002 2.1808 2.1520 1.0876 1.0842 1.0915 2.3770 2.3928 5.9796 6.0583 7.5583 5.9803 8.6107 1.0669 1.0617 1.0602 1.0905 1.0959 1.0988 1.1019 1.0886 1.0879 1.0876 1.0867 1.0875 1.0917 1.0928 1.0956 1.0976 1.1013 1.0973 0.0007 0.0020 0.0049 0.0077 0.0127 0.0177 0.0372 0.0311 0.0864 0.0688 0.1385 0.1113 0.2436 0.2056 0.2449 0.2669 0.2421 0.4340 0.4754 0.5178 0.2915 0.2929 0.6006 0.5616 0.6559 0.5235 0.7902 1.1659 1.3117 1.4102 1.3591 0.7721 1.5712 0.6050 0.5435 1.1347 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