Gaussian 09 GINC-KIMIK2026 CBGUSER 000232090 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2454999999998 0 1 AuxInfo=1/0/N:16,17,13,24,22,23,20,21,18,19,14,15,11,12,9,10,7,8,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s7;s8;s9;s10;s14s18;s15s19;s11;s12;s22s23;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12015.inp" -scrdir="/scratch/" chk=000232090.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 000232090 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 6 3 4 5 6 7 9 8 10 11 12 13 14 16 15 17 18 25 19 26 22 27 23 28 29 30 31 20 32 21 33 34 35 36 37 38 39 20 40 21 41 42 43 24 44 24 45 46 1.2106 1.5336 1.5388 1.5307 1.5689 1.4169 1.4037 1.4167 1.4051 1.4016 1.4098 1.5002 1.4055 1.4973 1.4066 1.4956 1.397 1.092 1.3962 1.0939 1.3996 1.0915 1.3946 1.0908 1.1011 1.0981 1.0993 1.3947 1.0891 1.394 1.0894 1.1042 1.0962 1.0984 1.1014 1.0979 1.0999 1.3951 1.0878 1.3956 1.0883 1.0881 1.0883 1.3957 1.0893 1.3994 1.089 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 7 2 2 8 2 2 11 1 1 2 3 3 14 4 4 15 3 3 18 4 4 19 5 5 22 5 5 23 6 6 6 29 29 30 7 7 20 8 8 21 7 7 7 34 34 35 8 8 8 37 37 38 9 9 20 10 10 21 14 14 18 15 15 19 11 11 24 12 12 24 22 22 23 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 6 5 6 6 7 9 9 8 10 10 11 12 12 2 13 13 14 16 16 15 17 17 18 25 25 19 26 26 22 27 27 23 28 28 29 30 31 30 31 31 20 32 32 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 20 40 40 21 41 41 18 42 42 19 43 43 24 44 44 24 45 45 23 46 46 111.5996 112.6463 106.0191 108.389 108.1265 109.956 122.1965 119.7292 118.0609 122.4107 119.5821 118.0054 122.7581 118.8756 118.3491 120.5464 119.8128 119.6306 119.7069 123.6505 116.6209 119.6006 123.8115 116.5762 121.7652 120.5726 117.656 121.7899 120.8596 117.331 120.6801 120.8315 118.4806 120.8881 119.7784 119.3227 110.5466 113.1959 111.3733 107.3827 106.8874 107.1527 121.2071 119.4599 119.3281 121.3057 119.3366 119.3564 109.7878 113.8421 112.2502 107.7931 106.5621 106.2384 111.183 112.2205 112.7028 106.9642 106.9193 106.486 119.8617 119.8142 120.3221 119.8609 119.7915 120.3467 119.3496 120.2085 120.4387 119.2878 120.2694 120.438 120.4585 119.5132 120.0277 120.197 119.8589 119.9431 119.3892 120.3818 120.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 2 2 12 12 2 2 11 11 1 1 1 2 2 2 3 3 16 16 3 3 3 14 14 14 4 4 17 17 4 4 4 15 15 15 3 3 25 25 4 4 26 26 5 5 27 27 5 5 28 28 7 7 32 32 8 8 33 33 9 9 40 40 10 10 41 41 11 11 44 44 12 12 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 7 9 7 9 7 9 8 10 8 10 8 10 11 12 11 12 11 12 1 13 1 13 1 13 14 16 14 16 18 25 18 25 15 17 15 17 19 26 19 26 22 27 22 27 23 28 23 28 29 30 31 29 30 31 20 32 20 32 34 35 36 34 35 36 21 33 21 33 37 38 39 37 38 39 20 40 20 40 21 41 21 41 24 44 24 44 24 45 24 45 18 42 18 42 19 43 19 43 14 42 14 42 15 43 15 43 23 46 23 46 22 46 22 46 167.7443 -10.8995 -70.0595 111.2967 50.2409 -128.403 81.3424 -98.1618 -43.2703 137.2255 -162.4319 18.0639 6.7072 -171.7605 130.6962 -47.7715 -111.3012 70.2311 39.7661 -141.3991 -80.0341 98.8006 161.801 -19.3643 178.8674 -2.8881 -2.4671 175.7774 -178.9416 1.9871 2.3589 -176.7124 176.102 -5.1892 -4.3863 174.3225 -176.6448 5.0063 3.8292 -174.5197 179.4164 -1.6085 -2.1083 176.8668 -179.3785 1.8261 2.0857 -176.7097 -8.1339 -128.6459 110.5399 173.0227 52.5107 -68.3035 1.0444 -179.7776 -177.321 1.857 -84.4463 36.4879 157.2264 93.8481 -145.2176 -24.4791 2.0275 -178.4082 -176.773 2.7914 87.2483 -152.9941 -32.7821 -94.007 25.7506 145.9626 -0.764 179.7551 178.3333 -1.1476 -0.7884 179.5737 177.6162 -2.0217 0.7284 -179.5602 -178.2704 1.4409 -0.6719 179.6784 178.1289 -1.5208 0.5918 179.9527 -178.5872 0.7737 1.0786 -179.7194 -178.4857 0.7164 -0.743 179.8976 178.7352 -0.6242 -1.7108 179.0885 177.925 -1.2757 0.7291 -179.7606 -178.9807 0.5295 -0.7542 179.7348 178.8953 -0.6158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 16315 LenP2D= 52637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.87D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00471 0.00726 0.00754 0.00806 0.01132 0.01212 0.01374 0.01486 0.01730 0.01853 0.01874 0.02024 0.02060 0.02074 0.02078 0.02082 0.02087 0.02091 0.02106 0.02114 0.02117 0.02125 0.02126 0.02132 0.02138 0.02142 0.02146 0.02155 0.02160 0.02194 0.02403 0.02621 0.03670 0.06301 0.06708 0.07027 0.07189 0.07308 0.07350 0.07621 0.07851 0.09092 0.09790 0.14307 0.14905 0.15941 0.15993 0.15996 0.15998 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16001 0.16005 0.16010 0.16055 0.16064 0.16090 0.16186 0.16213 0.16558 0.19928 0.21092 0.21952 0.21999 0.22021 0.22050 0.22638 0.22730 0.23221 0.23775 0.24318 0.24644 0.25579 0.26475 0.26560 0.27953 0.30037 0.31256 0.32299 0.32741 0.32938 0.33065 0.33339 0.33495 0.33624 0.33691 0.33720 0.33886 0.33905 0.34063 0.34264 0.34563 0.34744 0.34841 0.34904 0.34913 0.34940 0.35007 0.35021 0.35049 0.35057 0.35067 0.35267 0.35700 0.37254 0.39021 0.40565 0.41326 0.41695 0.41963 0.43481 0.43561 0.45016 0.45457 0.45509 0.45665 0.45726 0.45894 0.46054 0.46338 0.46409 0.47110 0.48231 0.50564 0.60560 0.85754 RFO step: Lambda=-8.10488707D-07. 1 2 0.00153274 0.00000080 0.00000051 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.37608 2.95493 2.97721 2.95074 3.00914 2.71162 2.67931 2.71775 2.68670 2.67870 2.68860 2.87616 2.68120 2.87954 2.68368 2.87869 2.66607 2.06561 2.66713 2.06513 2.67083 2.06720 2.66439 2.07020 2.08138 2.08433 2.08935 2.66444 2.07361 2.66474 2.07309 2.08993 2.08299 2.08785 2.08864 2.08729 2.08084 2.66399 2.07042 2.66256 2.07022 2.07077 2.07047 2.66840 2.07112 2.67315 2.07109 2.07047 1.94973 1.97321 1.86221 1.89630 1.85332 1.92528 2.12526 2.09675 2.06102 2.13091 2.09271 2.05927 2.14573 2.08827 2.04895 2.08243 2.08557 2.11417 2.07494 2.17194 2.03538 2.06999 2.17864 2.03431 2.13366 2.08200 2.06734 2.13559 2.09330 2.05404 2.11741 2.09097 2.07429 2.12174 2.08575 2.07510 1.89186 1.95807 1.92857 1.92131 1.89929 1.86412 2.13310 2.06527 2.08469 2.13956 2.06062 2.08296 1.91939 1.98133 1.93028 1.87427 1.88122 1.87370 1.95059 1.91613 1.96507 1.87876 1.86605 1.88378 2.08800 2.08992 2.10525 2.08791 2.08838 2.10684 2.07487 2.09997 2.10829 2.07306 2.10057 2.10941 2.10402 2.08304 2.09609 2.09920 2.08606 2.09785 2.07483 2.10453 2.10373 2.93130 -0.19071 -1.20641 1.95476 0.91301 -2.20900 1.38078 -1.73397 -0.80787 2.36056 -2.87869 0.28975 0.16941 -2.94805 2.34426 -0.77321 -1.91403 1.25169 0.54635 -2.64393 -1.53565 1.55726 2.69592 -0.49435 3.11701 -0.07261 -0.04378 3.04979 -3.12630 0.03658 0.03416 -3.08614 3.12781 -0.03873 -0.04013 3.07651 -3.12213 0.04440 0.04522 -3.07144 -3.13553 -0.02894 -0.01755 3.08904 3.13997 0.03601 0.02118 -3.08278 -0.10238 -2.22761 1.97743 3.08798 0.96275 -1.11539 0.02533 -3.13324 -3.07197 0.05265 -1.59387 0.50626 2.61353 1.50069 -2.68237 -0.57509 0.00725 3.13787 -3.11144 0.01917 1.46141 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0.00293 0.00114 0.00145 0.00182 -0.00014 0.00026 -0.00059 -0.00019 -0.00063 -0.00042 -0.00045 -0.00016 0.00005 0.00002 0.00038 0.00014 0.00018 -0.00006 0.00034 0.00035 0.00038 0.00056 0.00056 0.00060 0.00012 -0.00009 0.00004 -0.00017 0.00003 -0.00001 0.00016 0.00012 0.00015 0.00021 -0.00002 0.00004 0.00007 -0.00012 0.00011 -0.00008 0.00023 0.00014 -0.00017 -0.00026 -0.00016 -0.00020 0.00008 0.00004 -0.00022 -0.00012 0.00000 0.00009 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00011 -0.00008 0.00004 -0.00009 -0.00022 0.00011 -0.00002 0.00002 0.00015 -0.00020 -0.00007 0.00061 0.00006 -0.00001 -0.00008 0.00004 0.00003 0.00001 -0.00007 0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 -0.00005 -0.00004 -0.00003 -0.00008 0.00001 -0.00009 -0.00005 -0.00001 -0.00005 0.00000 -0.00009 -0.00004 0.00002 0.00001 -0.00002 -0.00006 -0.00006 -0.00001 -0.00005 0.00000 -0.00003 -0.00003 -0.00008 -0.00001 -0.00004 -0.00002 -0.00002 -0.00044 0.00010 0.00011 -0.00023 0.00022 0.00026 0.00051 -0.00052 0.00002 -0.00045 0.00048 -0.00004 0.00010 -0.00002 -0.00008 0.00002 0.00005 -0.00004 -0.00013 0.00029 -0.00015 0.00003 -0.00015 0.00013 0.00004 -0.00011 0.00007 -0.00001 0.00002 -0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00004 0.00002 0.00017 -0.00037 0.00004 0.00006 0.00017 -0.00007 0.00011 -0.00010 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 0.00006 -0.00007 0.00011 -0.00008 0.00002 -0.00019 0.00004 0.00003 0.00006 0.00003 0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00006 0.00000 0.00002 -0.00002 0.00058 0.00019 0.00002 -0.00037 0.00048 0.00009 -0.00055 -0.00032 -0.00021 0.00003 -0.00052 -0.00028 -0.00048 -0.00022 -0.00115 -0.00089 -0.00088 -0.00061 0.00010 0.00106 0.00044 0.00140 0.00045 0.00141 -0.00030 0.00002 0.00007 0.00040 0.00022 0.00021 -0.00016 -0.00018 -0.00015 0.00019 -0.00038 -0.00004 0.00002 -0.00002 0.00025 0.00021 -0.00014 0.00000 -0.00040 -0.00026 0.00007 -0.00006 0.00032 0.00019 0.00119 0.00123 0.00153 0.00023 0.00027 0.00057 -0.00004 0.00025 -0.00035 -0.00006 0.00062 0.00078 0.00079 0.00094 0.00110 0.00111 0.00030 0.00016 -0.00001 -0.00015 0.00066 0.00064 0.00074 0.00100 0.00098 0.00107 0.00022 0.00004 0.00023 0.00005 -0.00002 -0.00007 0.00002 -0.00003 0.00022 0.00026 0.00008 0.00012 -0.00005 -0.00018 0.00008 -0.00005 0.00009 0.00014 -0.00021 -0.00015 -0.00006 -0.00015 0.00008 -0.00001 -0.00017 -0.00023 0.00001 -0.00005 -0.00008 0.00001 -0.00003 0.00007 0.00006 0.00005 0.00003 0.00002 -0.00014 -0.00014 -0.00001 -0.00001 2.37610 2.95508 2.97701 2.95067 3.00975 2.71167 2.67930 2.71767 2.68675 2.67873 2.68861 2.87609 2.68122 2.87955 2.68367 2.87873 2.66603 2.06561 2.66708 2.06510 2.67081 2.06715 2.66435 2.07017 2.08130 2.08434 2.08926 2.66439 2.07360 2.66469 2.07310 2.08984 2.08295 2.08787 2.08865 2.08726 2.08078 2.66394 2.07041 2.66251 2.07022 2.07075 2.07044 2.66832 2.07111 2.67311 2.07108 2.07046 1.94928 1.97331 1.86232 1.89607 1.85354 1.92554 2.12577 2.09623 2.06103 2.13046 2.09320 2.05923 2.14583 2.08825 2.04886 2.08245 2.08563 2.11413 2.07481 2.17223 2.03523 2.07002 2.17848 2.03444 2.13370 2.08188 2.06741 2.13558 2.09332 2.05403 2.11745 2.09090 2.07432 2.12176 2.08571 2.07512 1.89203 1.95770 1.92861 1.92138 1.89946 1.86405 2.13321 2.06517 2.08469 2.13955 2.06059 2.08299 1.91935 1.98139 1.93021 1.87437 1.88114 1.87371 1.95040 1.91617 1.96510 1.87882 1.86608 1.88381 2.08798 2.08995 2.10524 2.08793 2.08838 2.10682 2.07484 2.09999 2.10829 2.07305 2.10059 2.10939 2.10401 2.08304 2.09609 2.09922 2.08610 2.09780 2.07483 2.10455 2.10371 2.93188 -0.19052 -1.20639 1.95439 0.91349 -2.20891 1.38023 -1.73428 -0.80808 2.36059 -2.87920 0.28947 0.16893 -2.94827 2.34310 -0.77409 -1.91490 1.25108 0.54644 -2.64287 -1.53521 1.55866 2.69637 -0.49294 3.11670 -0.07259 -0.04371 3.05019 -3.12608 0.03679 0.03400 -3.08632 3.12766 -0.03855 -0.04051 3.07647 -3.12211 0.04438 0.04547 -3.07123 -3.13567 -0.02894 -0.01795 3.08878 3.14004 0.03595 0.02150 -3.08259 -0.10118 -2.22638 1.97896 3.08821 0.96302 -1.11483 0.02529 -3.13299 -3.07232 0.05259 -1.59325 0.50704 2.61433 1.50163 -2.68127 -0.57398 0.00755 3.13802 -3.11146 0.01902 1.46207 -2.73773 -0.63852 -1.70368 0.37971 2.47892 -0.00387 -3.13961 3.11662 -0.01912 -0.01565 3.13714 3.10158 -0.02882 0.00127 3.13378 -3.10578 0.02673 -0.00831 -3.13726 3.09600 -0.03295 0.00512 3.13513 -3.11961 0.01040 0.02272 -3.13752 -3.10762 0.01532 -0.01603 3.13720 3.11965 -0.01030 -0.01876 3.14159 3.11152 -0.01132 0.01248 3.13942 -3.11997 0.00698 -0.00900 -3.13595 3.11986 -0.00709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000046 0.007691 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.500484e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 22 22 23 23 24 6 3 4 5 6 7 9 8 10 11 12 13 14 16 15 17 18 25 19 26 22 27 23 28 29 30 31 20 32 21 33 34 35 36 37 38 39 20 40 21 41 42 43 24 44 24 45 46 1.2574 1.5637 1.5755 1.5615 1.5924 1.4349 1.4178 1.4382 1.4217 1.4175 1.4227 1.522 1.4188 1.5238 1.4201 1.5233 1.4108 1.0931 1.4114 1.0928 1.4133 1.0939 1.4099 1.0955 1.1014 1.103 1.1056 1.41 1.0973 1.4101 1.097 1.1059 1.1023 1.1048 1.1053 1.1045 1.1011 1.4097 1.0956 1.409 1.0955 1.0958 1.0956 1.4121 1.096 1.4146 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 3 3 3 4 4 5 2 2 7 2 2 8 2 2 11 1 1 2 3 3 14 4 4 15 3 3 18 4 4 19 5 5 22 5 5 23 6 6 6 29 29 30 7 7 20 8 8 21 7 7 7 34 34 35 8 8 8 37 37 38 9 9 20 10 10 21 14 14 18 15 15 19 11 11 24 12 12 24 22 22 23 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 5 6 5 6 6 7 9 9 8 10 10 11 12 12 2 13 13 14 16 16 15 17 17 18 25 25 19 26 26 22 27 27 23 28 28 29 30 31 30 31 31 20 32 32 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 20 40 40 21 41 41 18 42 42 19 43 43 24 44 44 24 45 45 23 46 46 111.7111 113.0566 106.6965 108.6498 106.1876 110.3104 121.7686 120.1347 118.0875 122.0919 119.9037 117.9873 122.9413 119.6491 117.3959 119.3145 119.4945 121.1327 118.8851 124.443 116.6185 118.6016 124.8268 116.5572 122.2496 119.2897 118.4498 122.3602 119.9372 117.6878 121.3185 119.8035 118.8483 121.5668 119.5045 118.8944 108.3956 112.1891 110.4992 110.083 108.8214 106.8062 122.2174 118.3314 119.4442 122.5875 118.0648 119.3447 109.9727 113.5218 110.5969 107.3875 107.7862 107.3549 111.7605 109.7862 112.59 107.6448 106.9168 107.9326 119.6335 119.7437 120.6219 119.6283 119.6554 120.7131 118.8811 120.3192 120.7963 118.7775 120.3536 120.8602 120.5516 119.3491 120.0972 120.2753 119.5225 120.1981 118.8791 120.5807 120.5348 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 2 2 12 12 2 2 11 11 1 1 1 2 2 2 3 3 16 16 3 3 3 14 14 14 4 4 17 17 4 4 4 15 15 15 3 3 25 25 4 4 26 26 5 5 27 27 5 5 28 28 7 7 32 32 8 8 33 33 9 9 40 40 10 10 41 41 11 11 44 44 12 12 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 7 9 7 9 7 9 8 10 8 10 8 10 11 12 11 12 11 12 1 13 1 13 1 13 14 16 14 16 18 25 18 25 15 17 15 17 19 26 19 26 22 27 22 27 23 28 23 28 29 30 31 29 30 31 20 32 20 32 34 35 36 34 35 36 21 33 21 33 37 38 39 37 38 39 20 40 20 40 21 41 21 41 24 44 24 44 24 45 24 45 18 42 18 42 19 43 19 43 14 42 14 42 15 43 15 43 23 46 23 46 22 46 22 167.9511 -10.927 -69.1225 111.9994 52.3115 -126.5666 79.113 -99.3489 -46.2877 135.2504 -164.9366 16.6015 9.7065 -168.9109 134.316 -44.3014 -109.6658 71.7167 31.3034 -151.4858 -87.9864 89.2244 154.465 -28.3242 178.5913 -4.1601 -2.5085 174.7401 -179.1237 2.096 1.9575 -176.8229 179.2103 -2.2193 -2.2995 176.2709 -178.8846 2.5438 2.591 -175.9806 -179.6524 -1.658 -1.0056 176.9887 179.9069 2.0631 1.2137 -176.6301 -5.8658 -127.6326 113.2984 176.9283 55.1616 -63.9074 1.4511 -179.5214 -176.011 3.0165 -91.3223 29.0064 149.7445 85.9831 -153.6883 -32.9502 0.4155 179.7865 -178.2726 1.0985 83.7326 -156.8971 -36.6267 -97.6706 21.6997 141.9701 -0.2344 -179.8888 178.5558 -1.0986 -0.8958 179.7487 177.7063 -1.6492 0.0601 179.5377 -177.953 1.5246 -0.4733 -179.7414 177.3832 -1.8848 0.2885 179.6217 -178.7285 0.6047 1.3054 -179.7581 -178.0579 0.8786 -0.9087 179.7614 178.7426 -0.5873 -1.07 179.9991 178.2785 -0.6524 0.7113 179.8725 -178.7624 0.3988 -0.5073 -179.6689 178.7558 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 292.2454999999998 AuxInfo=1/0/N:16,17,13,24,22,23,20,21,18,19,14,15,11,12,9,10,7,8,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s7;s8;s9;s10;s14s18;s15s19;s11;s12;s22s23;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420249 0.000000 2.774106 1.533601 0.000000 3.128765 1.538817 2.541134 0.000000 3.651442 1.530730 2.550069 2.489431 0.000000 1.210597 1.568906 2.478174 2.516277 2.538484 0.000000 3.071879 2.583656 1.416930 3.871554 3.249734 2.967423 0.000000 4.528601 2.590774 3.338480 1.416740 2.957157 3.849347 4.717849 0.000000 3.715889 2.541122 1.403683 2.815367 3.560844 3.623963 2.418519 3.221278 0.000000 2.978522 2.544981 3.441544 1.405064 3.685353 2.766499 4.663784 2.418835 3.613825 0.000000 4.573362 2.574772 2.893287 3.669401 1.401607 3.578450 3.160257 3.896986 3.844717 4.952974 0.000000 4.360281 2.532802 3.851941 2.916680 1.409836 3.164398 4.611240 3.178466 4.763078 3.899817 2.414281 0.000000 2.349873 2.653169 3.788319 3.493309 2.873422 1.500179 4.079441 4.675784 5.019931 3.686628 3.892838 2.942564 0.000000 4.176949 3.864085 2.440727 4.967873 4.523969 4.295426 1.405549 5.665104 2.774338 5.712856 4.206264 5.920115 5.450959 0.000000 5.471447 3.869845 4.610419 2.440147 4.282524 4.917687 6.018845 1.406593 4.279031 2.772941 5.261360 4.228742 5.669348 6.900609 0.000000 3.070676 3.064887 2.569250 4.560106 3.377793 2.866205 1.497348 5.549557 3.823326 5.266180 3.241103 4.554821 3.487882 2.470565 6.880919 0.000000 5.382947 3.076451 3.509790 2.569484 2.872872 4.579297 4.722426 1.495628 3.357355 3.822575 3.292396 3.239197 5.333240 5.535458 2.469369 5.589660 0.000000 4.671988 3.841266 2.446765 4.204519 4.755676 4.773356 2.806814 4.505461 1.397020 4.898730 4.746276 6.040188 6.183888 2.408087 5.459274 4.300396 4.440006 0.000000 4.287065 3.844688 4.684064 2.447555 4.817890 4.135084 5.972980 2.807743 4.577730 1.396206 6.083782 4.803049 4.897656 6.933095 2.407155 6.652915 4.298847 5.780456 0.000000 4.870384 4.363812 2.830703 5.111975 5.151741 5.050485 2.439701 5.588519 2.416369 5.821770 4.897093 6.535207 6.368790 1.394695 6.675149 3.773605 5.426066 1.395110 6.863101 0.000000 5.386373 4.368640 5.172696 2.831350 5.059706 5.042281 6.561616 2.441210 4.869817 2.416065 6.213562 4.935634 5.768666 7.466612 1.394023 7.361397 3.772189 6.041686 1.395585 7.255925 0.000000 5.811423 3.856389 4.290891 4.795334 2.434149 4.738918 4.456427 4.806716 5.174761 6.079520 1.399556 2.785783 4.709147 5.404402 6.061625 4.313997 3.987722 6.012904 7.112030 6.111576 7.102902 0.000000 5.643021 3.826942 4.985616 4.245283 2.439530 4.432994 5.577965 4.243775 5.886641 5.254912 2.791914 1.394613 3.959629 6.821382 5.189398 5.370114 3.943427 7.076164 6.050781 7.485906 6.015171 2.413076 0.000000 6.268428 4.352348 5.168904 5.036473 2.822246 5.092279 5.519329 4.962051 6.066333 6.213426 2.426311 2.422043 4.740330 6.608171 6.041412 5.271739 4.284003 7.072148 7.107125 7.310588 7.027221 1.395671 1.399350 0.000000 4.084115 2.747948 2.173054 2.392809 3.767666 3.931737 3.418900 2.501690 1.092027 3.110554 4.272279 4.744481 5.289009 3.865445 3.343046 4.730380 2.853505 2.135514 3.817992 3.389889 3.929491 5.529766 5.899586 6.241810 0.000000 2.223080 2.756652 3.537493 2.178904 4.046342 2.373819 4.527455 3.421866 3.899256 1.093910 5.295991 4.348744 3.309572 5.576316 3.865171 4.961984 4.732906 5.082847 2.132724 5.821643 3.388918 6.479359 5.728763 6.668097 3.637609 0.000000 4.612817 2.811315 2.513133 4.008789 2.173442 3.831346 2.480747 4.283409 3.369105 5.274583 1.091452 3.414568 4.419458 3.289885 5.677067 2.797909 3.625084 4.009432 6.453720 3.974811 6.627007 2.146366 3.882614 3.402772 4.011695 5.547330 0.000000 4.205560 2.719663 4.212629 2.654176 2.169109 3.089062 5.119201 3.018743 5.032236 3.306865 3.405746 1.090805 2.793705 6.460407 3.811478 5.104895 3.525407 6.392271 4.058291 7.009794 4.267300 3.876079 2.150535 3.405496 4.850306 3.768986 4.323750 0.000000 2.492954 3.578017 4.517383 4.391671 3.935839 2.150001 4.601516 5.657406 5.747463 4.337359 4.854812 4.017285 1.101117 5.885449 6.582731 3.817808 6.391436 6.815086 5.502360 6.878918 6.524117 5.647314 4.945363 5.688541 6.076834 3.718284 5.282611 3.806596 0.000000 3.141699 2.922045 3.958830 4.001848 2.609933 2.180385 4.052758 5.008996 5.288343 4.496159 3.330716 2.670089 1.098106 5.418716 6.125014 3.237694 5.373839 6.392811 5.721645 6.450444 6.433478 3.933283 3.393054 3.961819 5.661245 4.266512 3.931309 2.881196 1.772220 0.000000 3.028071 3.006513 4.384441 3.401165 3.094152 2.158946 4.929864 4.445831 5.475391 3.456600 4.294660 2.687642 1.099305 6.319165 5.247601 4.500566 5.228813 6.750951 4.457650 7.115625 5.257772 4.975319 3.679071 4.726814 5.537148 3.237450 4.993054 2.179371 1.767537 1.768145 0.000000 4.797870 4.740935 3.425644 5.955182 5.271706 4.971998 2.160386 6.697665 3.863295 6.669754 4.810070 6.646831 5.973296 1.089056 7.959432 2.641362 6.521619 3.392768 7.928663 2.149223 8.515380 5.874261 7.451087 7.121875 4.954177 6.439714 3.861371 7.241231 6.279876 5.842822 6.930971 0.000000 6.512976 4.746474 5.398065 3.424671 4.944449 5.907785 6.789391 2.160265 4.953179 3.862286 5.757958 4.816360 6.609472 7.593401 1.089384 7.697976 2.638698 6.018246 3.392637 7.271805 2.149195 6.396492 5.563101 6.320916 3.990959 4.954237 6.178588 4.495117 7.564653 6.969829 6.158759 8.655514 0.000000 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0.52021 0.20996 0.50747 0.23529 0.50680 0.23410 0.50675 0.25035 0.52060 0.24204 0.52005 0.23876 0.50698 0.22772 0.51562 0.23869 0.51397 0.24990 0.50854 0.23238 0.51475 0.25486 0.51313 0.22033 0.52037 0.24770 0.51968 0.24813 0.52011 0.25015 0.51979 0.24989 0.51964 0.24836 0.51973 0.24644 0.51950 0.24687 1.0677 2.2518 -1.2757 2.7996 -130.2438 -135.8959 -141.0169 -3.6465 3.2976 5.0585 5.4751 -0.1770 -5.2981 -3.6465 3.2976 5.0585 -17.6421 12.7678 -9.4992 20.0148 -12.0023 -7.7351 16.5322 2.8429 -21.7049 -10.4299 -3495.3738 -3109.4474 -1766.9640 -10.2281 31.0330 45.2525 -66.5033 49.1143 65.2545 -1050.9467 -897.2911 -793.6010 47.8992 68.2886 -23.7573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2454999999998 AuxInfo=1/0/N:16,17,13,24,22,23,20,21,18,19,14,15,11,12,9,10,7,8,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s7;s8;s9;s10;s14s18;s15s19;s11;s12;s22s23;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.465187 0.000000 2.774896 1.563680 0.000000 3.222147 1.575470 2.598049 0.000000 3.715652 1.561466 2.606868 2.548262 0.000000 1.257365 1.592366 2.532086 2.533084 2.588419 0.000000 3.044360 2.620447 1.434925 3.942678 3.300326 3.041251 0.000000 4.631518 2.637796 3.382461 1.438169 3.039934 3.894765 4.779779 0.000000 3.731383 2.584838 1.417829 2.879463 3.636277 3.677970 2.446425 3.257297 0.000000 3.106652 2.595543 3.522259 1.421743 3.747817 2.772769 4.759580 2.451275 3.707266 0.000000 4.599844 2.618149 2.963481 3.764045 1.417509 3.628256 3.198642 4.026668 3.953768 5.047430 0.000000 4.492509 2.580764 3.920652 2.963629 1.422745 3.246777 4.686528 3.242682 4.837112 3.953505 2.426829 0.000000 2.404545 2.712600 3.920485 3.446297 3.002788 1.521999 4.286229 4.680154 5.120031 3.543497 4.066768 3.065320 0.000000 4.148928 3.908622 2.457440 5.041977 4.585450 4.377501 1.418831 5.719320 2.788388 5.816810 4.264678 6.000355 5.668937 0.000000 5.580503 3.923825 4.649270 2.457764 4.385778 4.959563 6.077101 1.420142 4.297857 2.785671 5.413812 4.327987 5.638028 6.943404 0.000000 3.043074 3.122278 2.618065 4.652374 3.441575 2.958733 1.523786 5.648544 3.880901 5.371301 3.261705 4.658863 3.764598 2.504468 6.982361 0.000000 5.497222 3.146685 3.576000 2.625117 2.971252 4.664675 4.803213 1.523339 3.413316 3.889187 3.452564 3.296660 5.431638 5.605497 2.504356 5.711002 0.000000 4.679589 3.900683 2.476977 4.281207 4.846458 4.846724 2.847487 4.549629 1.410821 5.005676 4.871892 6.128861 6.323320 2.428039 5.477775 4.365650 4.501783 0.000000 4.427209 3.913999 4.766035 2.482219 4.910774 4.162289 6.071615 2.853674 4.662564 1.411384 6.211851 4.890680 4.759448 7.032144 2.426225 6.769730 4.372163 5.872648 0.000000 4.863464 4.427775 2.864549 5.199665 5.239997 5.139558 2.476720 5.647613 2.438140 5.940468 5.002857 6.630559 6.562430 1.409963 6.713351 3.829100 5.500324 1.409724 6.969728 0.000000 5.524731 4.443883 5.240314 2.869073 5.174258 5.090399 6.647550 2.482411 4.923302 2.437909 6.369987 5.048344 5.690317 7.540660 1.410120 7.482074 3.832531 6.093823 1.408967 7.326870 0.000000 5.869660 3.917514 4.372037 4.897414 2.467713 4.816489 4.513036 4.943931 5.286886 6.181429 1.413341 2.807452 4.923542 5.475459 6.233248 4.362984 4.144712 6.141537 7.250869 6.223198 7.275726 0.000000 5.783100 3.892189 5.071329 4.311250 2.472315 4.533145 5.667577 4.329534 5.978289 5.322383 2.813784 1.409933 4.130031 6.916340 5.316676 5.487616 4.019145 7.182328 6.153151 7.596802 6.149268 2.433990 0.000000 6.382031 4.428920 5.265043 5.132721 2.867927 5.196601 5.606409 5.085832 6.178806 6.309334 2.453636 2.449481 4.958110 6.703753 6.206190 5.371857 4.408470 7.199467 7.239515 7.432319 7.194382 1.412055 1.414573 0.000000 4.104105 2.766847 2.172888 2.427850 3.823967 3.951904 3.439296 2.512493 1.093074 3.179943 4.374872 4.793257 5.315412 3.881006 3.339700 4.778446 2.888417 2.157437 3.885354 3.418934 3.964732 5.636434 5.968460 6.340264 0.000000 2.355517 2.784678 3.621452 2.183202 4.072888 2.342591 4.628246 3.448094 4.009280 1.092821 5.349476 4.367902 3.095688 5.698772 3.877380 5.054356 4.794569 5.216656 2.149330 5.966500 3.412748 6.538301 5.758839 6.722483 3.721234 0.000000 4.582571 2.833608 2.563732 4.099681 2.178853 3.852264 2.479403 4.411192 3.480915 5.368029 1.093916 3.425527 4.576053 3.325544 5.823499 2.753650 3.793886 4.145300 6.579135 4.079940 6.777981 2.164745 3.906980 3.434444 4.122749 5.603078 0.000000 4.383112 2.764633 4.278211 2.668331 2.181640 3.181263 5.204479 3.033506 5.091618 3.337525 3.424087 1.095504 2.857003 6.547155 3.861992 5.230420 3.529255 6.466723 4.119281 7.101234 4.343056 3.902084 2.163497 3.433476 4.875240 3.777928 4.339382 0.000000 2.491524 3.612016 4.615793 4.322889 4.051492 2.141877 4.787353 5.638894 5.808091 4.160104 5.016616 4.149638 1.101416 6.086950 6.519889 4.090964 6.472494 6.915367 5.317670 7.043280 6.404827 5.866558 5.139419 5.926323 6.062167 3.461544 5.421011 3.895379 0.000000 3.185451 2.989683 4.150763 3.964445 2.725270 2.191130 4.338013 5.022932 5.458718 4.367477 3.533984 2.705686 1.102981 5.733345 6.102698 3.592773 5.492920 6.622239 5.590331 6.743952 6.359102 4.166191 3.486838 4.152836 5.746725 4.078080 4.145710 2.820819 1.806653 0.000000 3.091734 3.025736 4.451838 3.266467 3.230914 2.171985 5.082503 4.367515 5.489340 3.193888 4.481765 2.866661 1.105638 6.472794 5.123340 4.751225 5.260781 6.798380 4.194384 7.228734 5.068583 5.231110 3.930110 5.013253 5.468018 2.911262 5.144721 2.288228 1.794799 1.773191 0.000000 4.761143 4.783924 3.445241 6.031956 5.324309 5.055675 2.166766 6.757541 3.885617 6.776777 4.845263 6.723611 6.214979 1.097307 8.010254 2.652790 6.595658 3.422517 8.033275 2.170984 8.597120 5.923258 7.540509 7.203976 4.978129 6.564055 3.864686 7.331413 6.517988 6.185287 7.119059 0.000000 6.619382 4.798977 5.421257 3.444605 5.053593 5.958570 6.831723 2.164767 4.943530 3.882507 5.920138 4.927516 6.608954 7.610620 1.097034 7.794112 2.646999 5.999279 3.419959 7.275198 2.169822 6.585653 5.710152 6.506887 3.961022 4.973925 6.332259 4.555714 7.533707 6.980411 6.076402 8.681869 0.000000 2.601919 3.547892 3.146196 4.966178 4.137733 2.896720 2.167091 6.139045 4.349862 5.407021 4.218463 5.236418 3.640672 2.990365 7.383144 1.105942 6.433937 4.813886 6.800395 4.265894 7.688455 5.327813 6.164932 6.211483 5.205800 4.876684 3.814611 5.634278 3.673724 3.671462 4.694949 3.034252 8.283936 0.000000 3.094471 2.784510 2.834079 4.348473 2.720132 2.596358 2.208527 5.320292 4.226070 5.134607 2.612212 3.774370 3.056546 3.418433 6.669814 1.102270 5.368018 4.970882 6.531458 4.651195 7.203219 3.597553 4.513422 4.447609 4.966847 4.883802 2.461469 4.396669 3.527301 2.655432 4.011695 3.671278 7.472018 1.779519 0.000000 4.116483 4.106500 3.464770 5.650202 4.188343 4.044454 2.174191 6.535629 4.598713 6.446712 3.658346 5.396868 4.720511 2.640083 7.904934 1.104842 6.406894 4.840827 7.837764 4.037428 8.492089 4.536433 6.028912 5.668140 5.573039 6.156816 2.993114 6.091457 5.000494 4.386336 5.724426 2.372906 8.652299 1.786134 1.778260 0.000000 5.872737 3.441574 4.130106 3.125654 2.757446 4.866754 5.221983 2.188731 4.267725 4.400402 3.150485 2.721669 5.354033 6.144766 3.100034 5.887027 1.105261 5.381061 4.918424 6.230843 4.391929 3.506496 3.131251 3.513718 3.882039 5.263333 3.752202 3.088588 6.443655 5.235114 5.122596 7.053720 3.167329 6.664375 5.359811 6.527304 0.000000 6.449143 4.181281 4.439172 3.481640 4.068662 5.693672 5.666011 2.163270 3.980076 4.585075 4.433657 4.319127 6.495035 6.299667 2.579218 6.690608 1.104545 4.872294 4.797214 5.980960 3.975305 5.003204 4.905719 5.233895 3.307276 5.566803 4.687755 4.484651 7.524091 6.587646 6.267591 7.307001 2.280176 7.422756 6.415628 7.344948 1.783736 0.000000 5.220215 2.889280 2.889189 2.856711 2.761890 4.481462 3.972214 2.195849 2.713631 4.214550 2.905088 3.521311 5.418949 4.647058 3.368182 4.979979 1.101134 3.665681 4.930863 4.540867 4.597808 3.755750 4.254833 4.367253 2.492143 4.966155 2.968761 3.979967 6.424483 5.415905 5.472450 5.612898 3.605272 5.783945 4.769200 5.579325 1.772675 1.783670 0.000000 5.560202 4.758395 3.460254 4.853508 5.708616 5.756766 3.942859 4.903723 2.173599 5.483321 5.767303 6.912044 7.241495 3.428820 5.608851 5.460539 4.840979 1.095620 6.132234 2.182012 6.202155 6.982721 7.957336 8.000166 2.475197 5.789140 5.078902 7.186017 7.843307 7.593981 7.626218 4.338110 6.001073 5.879199 6.053178 5.916559 5.818998 4.977388 4.102455 0.000000 4.797030 4.768520 5.584148 3.464565 5.837477 4.725446 6.805629 3.948919 5.491330 2.173066 7.169057 5.778116 5.211119 7.738703 3.427860 7.431695 5.467234 6.622911 1.095515 7.680857 2.182210 8.223942 7.039960 8.181080 4.760395 2.461414 7.523123 4.929430 5.577564 6.146885 4.615059 8.702576 4.336579 7.318333 7.230408 8.522511 5.999888 5.865735 6.005509 6.848021 0.000000 5.839412 5.523542 3.960295 6.259021 6.298650 6.196733 3.464481 6.641624 3.437798 6.960239 5.960507 7.695134 7.614075 2.179155 7.646356 4.682534 6.426886 2.184017 7.931395 1.095806 8.256068 7.105643 8.616136 8.368204 4.329775 6.970968 4.978178 8.188460 8.046415 7.783081 8.306251 2.502592 8.146665 5.065106 5.577436 4.711385 7.176355 6.804881 5.446876 2.528858 8.607501 0.000000 6.529383 5.539486 6.303032 3.964635 6.230300 6.143114 7.713515 3.468984 5.889804 3.437963 7.412077 6.011913 6.676795 8.558541 2.179533 8.571218 4.683490 6.977746 2.183879 8.260826 1.095647 8.260066 7.028097 8.104396 4.881089 4.322156 7.833112 5.257422 7.345110 7.363624 5.982148 9.624443 2.501471 8.756297 8.296358 9.582656 5.212349 4.632852 5.511264 6.966702 2.530519 9.144612 0.000000 6.650772 4.788845 4.972182 5.838069 3.451734 5.689789 4.889598 5.832370 5.814849 7.154402 2.171901 3.903269 5.859757 5.634431 7.128763 4.714028 4.876010 6.466652 8.239923 6.382753 8.231753 1.095989 3.431779 2.178815 6.266725 7.494529 2.478456 4.997714 6.741552 5.060020 6.256366 5.938420 7.410361 5.744402 4.086287 4.634531 4.287147 5.622924 4.347010 7.289174 9.226887 7.148781 9.211031 0.000000 6.513507 4.751390 6.042112 4.943803 3.457307 5.257317 6.699840 4.882619 6.907359 5.791023 3.909595 2.170706 4.637606 7.976103 5.649234 6.480482 4.684240 8.158927 6.451370 8.638506 6.384060 3.432034 1.095975 2.182152 6.792957 6.248876 5.002675 2.479541 5.581829 4.039767 4.226110 8.610080 5.974070 7.083057 5.473345 7.044694 3.732429 5.467105 5.102038 8.894923 7.270661 9.669267 7.156123 4.345460 0.000000 7.440787 5.524524 6.328731 6.186348 3.963573 6.253838 6.604321 6.046068 7.214215 7.348151 3.448480 3.444528 5.906247 7.642657 7.086682 6.300748 5.274497 8.184740 8.219843 8.377490 8.102247 2.183698 2.185480 1.095648 7.369079 7.776122 4.338731 4.338496 6.828289 5.034967 5.924644 8.076382 7.286485 7.150388 5.371879 6.483959 4.300419 5.988731 5.270419 8.962688 9.155866 9.270872 8.960239 2.519085 2.522507 0.000000 0.2842935 0.2572737 0.1996452 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= 276 276 277 278 278 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17766 NPrTT= 90670 LenC2= 16251 LenP2D= 52201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.35D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 277 278 278 279 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -963.099520388982 -963.195407773462 -0.095887384480 -963.396577512057 -0.201169738596 -962.455306694044 0.941270818013 -963.433241467922 -0.977934773878 -963.525736350563 -0.092494882641 -963.527952215125 -0.002215864562 -963.528606267883 -0.000654052758 -963.528672296602 -0.000066028719 -963.528681468161 -0.000009171559 -963.529196801093 -0.000515332932 -963.529197952869 -0.000001151776 -963.529197655438 0.000000297431 -963.529198081948 -0.000000426510 -963.529198102786 -0.000000020838 -963.529198104772 -0.000000001985 -963.529198105128 -0.000000000357 -963.529198105165 -0.000000000036 -963.529198105165 0.000000000000 -963.529198105 19 9.597188862924e+02 -6.388282952823e+03 2.390583154543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20078560e-01 8.85912153e-01 -5.01892720e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031830603 -0.054043117 0.033386375 -0.005480662 0.002608364 -0.002276157 0.000884573 -0.005284773 -0.002399465 0.001119722 -0.001784453 0.007142188 0.000378196 -0.002047372 0.001113969 0.027269104 0.044698906 -0.024484159 -0.004296800 0.004539511 -0.000002130 0.001673277 0.000221548 -0.006984039 0.006090259 -0.006075592 -0.004504879 -0.002609228 -0.004131305 0.012302596 -0.007730572 0.000988105 -0.001414486 0.003282318 -0.002031530 0.002222615 0.003197519 0.012447774 0.014004159 -0.002761972 0.000728900 0.000482603 0.001153286 -0.000377049 -0.002396590 -0.002549972 0.007204379 0.011628881 -0.007383501 0.009502241 -0.010474125 0.000866285 -0.006780012 -0.005154264 0.003605631 -0.006235489 0.005826018 -0.009263586 -0.004954676 -0.004357635 0.010329603 -0.006124042 -0.000456786 -0.007347126 0.003381833 -0.005309108 0.009067643 0.003333415 0.002279300 0.002440455 0.010472127 -0.003470358 0.001149845 0.001107487 0.000988105 0.000679031 0.001518045 -0.001586559 -0.000822026 -0.001994489 0.000234002 0.002222311 -0.001552966 0.000449541 -0.001892383 -0.004482315 0.000771236 0.000856449 0.001933340 -0.003263376 0.003465520 0.000503657 -0.001571055 -0.003802983 0.002873499 0.001912440 0.000575721 0.000544201 -0.004905077 0.000131585 0.000891503 0.002067600 0.003462825 0.002110493 0.000455195 -0.004027042 0.000210534 -0.002335752 0.000091491 0.003132919 -0.001247531 0.003643130 -0.004064537 -0.002228796 -0.000037743 0.000728466 -0.000047921 0.000487313 -0.004147976 -0.003291543 0.001467750 -0.003043961 0.003659717 -0.004554528 -0.002235816 -0.001962056 0.004303491 -0.003004773 -0.000885808 -0.003014280 0.002070651 -0.002763878 0.004370837 0.001673897 0.000956299 0.001139839 0.004970450 -0.002109306 0.054043117 0.008907452 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.542273844871 -963.542308990962 -0.000035146092 -963.542308448411 0.000000542551 -963.542309298116 -0.000000849705 -963.542309365168 -0.000000067052 -963.542309387488 -0.000000022319 -963.542309388860 -0.000000001372 -963.542309388941 -0.000000000081 -963.542309388940 0.000000000000 -963.542309389 9 9.584384844261e+02 -6.323106511211e+03 2.358796432328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758321 -9.996194 -9.943846 -9.923659 -9.923400 -9.918592 -9.913536 -9.911892 -9.910854 -9.910514 -9.909706 -9.907265 -9.905912 -9.905028 -9.903996 -9.902692 -9.901976 -9.898982 -9.898813 -9.896427 -9.895779 -9.893727 -9.885659 -9.883426 -0.959080 -0.796825 -0.776556 -0.771725 -0.730978 -0.698177 -0.693563 -0.681235 -0.676798 -0.670599 -0.666474 -0.630355 -0.613975 -0.603960 -0.555538 -0.545482 -0.541545 -0.533611 -0.519380 -0.513422 -0.480123 -0.464901 -0.455655 -0.435988 -0.428471 -0.419033 -0.411424 -0.405530 -0.401632 -0.395889 -0.392223 -0.386603 -0.382195 -0.376422 -0.370256 -0.366575 -0.363260 -0.357970 -0.353399 -0.350962 -0.342764 -0.339158 -0.333930 -0.321554 -0.316872 -0.310867 -0.308858 -0.306080 -0.301334 -0.299124 -0.293554 -0.288562 -0.282751 -0.233290 -0.230119 -0.225265 -0.216513 -0.214449 -0.208829 -0.196769 -0.074383 -0.046474 -0.044523 -0.040224 -0.034369 -0.031499 -0.027937 0.073132 0.083840 0.084221 0.091262 0.094834 0.098271 0.104274 0.112899 0.115922 0.123121 0.127082 0.129666 0.133648 0.136364 0.140338 0.141645 0.144464 0.144962 0.152479 0.156273 0.161681 0.163766 0.170200 0.172930 0.179741 0.187664 0.188595 0.189570 0.192921 0.198522 0.201959 0.214484 0.223328 0.227383 0.231668 0.232884 0.241095 0.244608 0.253944 0.259148 0.262747 0.264618 0.272044 0.276095 0.278539 0.279026 0.292034 0.302447 0.303631 0.309439 0.320988 0.321655 0.327625 0.337282 0.343656 0.350994 0.355668 0.359884 0.361642 0.366051 0.370256 0.372417 0.373204 0.378191 0.381259 0.385370 0.390228 0.392408 0.400071 0.410047 0.411720 0.413484 0.421918 0.426989 0.429193 0.433600 0.437032 0.443075 0.444574 0.452152 0.463251 0.468667 0.479268 0.486987 0.494743 0.497449 0.501165 0.516479 0.517693 0.535179 0.541598 0.547055 0.553686 0.567417 0.576248 0.588390 0.589967 0.595203 0.595870 0.611773 0.617100 0.620614 0.631536 0.636322 0.641414 0.648236 0.654242 0.671747 0.673912 0.680636 0.693114 0.711796 0.722146 0.729911 0.734831 0.745991 0.763529 0.787063 0.792580 0.811016 0.854600 0.876937 0.890886 0.903252 0.915399 0.919690 0.932755 0.938729 0.942633 0.954367 0.966397 0.973453 0.981651 0.994276 1.009124 1.024704 1.030588 1.041946 1.056398 1.078225 1.084950 1.098767 1.103116 1.112170 1.125067 1.150505 1.155662 1.162580 1.173525 1.181423 1.209994 1.217733 1.232563 1.237140 1.261074 1.271719 1.285820 1.337696 1.350592 1.362749 1.379445 1.381426 1.399903 1.448991 1.469383 1.509552 1.537692 1.558140 1.776489 22.301827 22.395296 22.403037 22.499005 22.557277 22.574696 22.580451 22.586244 22.600341 22.603386 22.637279 22.649140 22.656048 22.687078 22.690544 22.696453 22.703242 22.713115 22.723029 22.785178 22.785503 22.801726 22.816004 41.586910 29.115766 15.955420 15.956725 15.955102 15.954731 15.955044 15.954788 15.954876 15.955359 15.955664 15.955513 15.953630 15.955355 15.953521 15.955211 15.954326 15.953707 15.954051 15.955463 15.955256 15.954420 15.953461 15.954994 15.954695 2.622717 1.441207 1.488135 1.484030 1.514079 1.505964 1.500903 1.528628 1.608224 1.596502 1.636990 1.547694 1.486577 1.509760 1.411048 1.417878 1.493398 1.444352 1.473086 1.531023 1.348905 1.104462 1.066146 1.279700 1.289391 1.232423 1.351043 1.319097 1.256570 1.252915 1.325216 1.321313 1.215611 1.202434 1.104506 1.400256 1.142251 1.272480 1.207207 1.458026 1.311688 1.156775 1.277391 1.108606 1.224531 1.222922 1.585721 1.272659 1.216537 1.383889 1.519269 1.477803 1.498421 1.314153 1.161893 1.256766 1.197581 1.264688 1.226619 2.072101 1.967354 1.436639 1.413628 1.458060 1.428546 1.450913 1.424450 1.226750 1.494298 1.545525 1.480205 1.294348 1.232768 1.220790 1.137685 1.226748 1.182800 1.125568 1.131195 1.240839 1.146502 1.159328 1.204446 1.188777 1.172280 1.153824 1.231375 1.178101 1.175298 1.224297 1.497739 1.325551 1.428692 1.473548 1.628513 1.378809 1.634633 1.305079 1.274468 1.274909 1.187670 1.203959 1.128051 1.132962 1.148151 1.253021 1.326511 1.439062 1.290351 1.383889 1.366155 1.335388 1.573797 1.393368 1.534114 1.662685 1.467966 1.673200 1.539724 1.474820 1.641966 1.864504 1.638155 2.010680 1.922159 1.681867 1.546070 1.757319 1.938176 1.864881 1.988588 1.932709 1.730389 1.549985 1.738603 2.250323 1.804168 2.103702 2.227620 1.873350 1.774711 2.350747 2.106062 2.117312 1.929080 1.840705 1.883274 1.757666 2.099126 2.100067 2.181968 1.867098 2.385928 2.115734 2.500374 2.137599 1.816871 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13253 0.85909 0.97531 0.87860 1.00656 1.08125 1.28131 0.31071 0.29599 0.37133 1.17435 0.81355 0.70792 0.75750 0.86792 0.86197 0.85309 0.02339 -0.00765 0.02631 1.17439 0.81378 0.74751 0.44292 0.87536 0.86584 0.83203 -0.14115 -0.02698 0.10188 1.17441 0.81376 0.74582 0.46609 0.83662 0.82707 0.90149 0.00261 0.08363 -0.10947 1.17441 0.81381 0.74625 0.46992 0.90211 0.85968 0.81064 -0.16262 -0.05686 0.11641 1.17474 0.81357 0.79661 0.40486 0.71395 0.79707 0.89878 0.11596 0.07158 0.08102 1.17440 0.81380 0.75313 0.43544 0.91643 0.84124 0.81559 -0.15782 0.05763 0.08755 1.17441 0.81379 0.75232 0.45867 0.85789 0.82166 0.88895 -0.00500 0.08305 -0.09548 1.17437 0.81392 0.75314 0.56566 0.94825 0.85643 0.81547 0.12801 0.13306 0.18187 1.17437 0.81396 0.75123 0.56945 0.86997 0.82472 0.92653 0.09704 0.10669 0.21974 1.17436 0.81394 0.75121 0.57117 0.92264 0.89712 0.80158 0.21336 0.05674 0.17662 1.17436 0.81396 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0.01256 0.15516 0.18876 0.51670 0.22386 0.51702 0.22253 0.51535 0.22019 0.51737 0.22559 0.50603 0.23897 0.50386 0.23858 0.50416 0.25322 0.51701 0.25447 0.51682 0.25126 0.50542 0.22992 0.51379 0.24462 0.51113 0.26386 0.50677 0.23498 0.51235 0.26503 0.51135 0.22568 0.51661 0.25607 0.51604 0.25490 0.51636 0.25783 0.51595 0.25604 0.51629 0.25560 0.51634 0.25370 0.51570 0.25409 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 O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.192679 -0.078354 0.314427 0.257972 0.326255 0.131851 0.262605 0.249740 -0.370187 -0.353697 -0.378752 -0.368382 -0.783665 -0.391569 -0.402228 -0.857179 -0.856113 -0.281874 -0.273802 -0.250536 -0.251941 -0.262130 -0.266927 -0.253459 0.259442 0.260449 0.264459 0.257043 0.255008 0.257561 0.242621 0.228516 0.231923 0.264660 0.241587 0.225007 0.258257 0.222624 0.262970 0.227323 0.229064 0.225809 0.228015 0.228113 0.229966 0.230210 0.00000 5.66829392e-01 8.52042168e-01 -5.15703004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4407 2.1657 -1.3108 2.9127 -130.3426 -135.6397 -141.0801 -4.3059 4.1117 4.7140 5.3449 0.0478 -5.3926 -4.3059 4.1117 4.7140 -14.6050 9.9882 -6.4681 23.1745 -14.3500 -9.3561 21.4956 -0.1652 -25.3707 -11.3737 -3606.4249 -3214.7892 -1818.6152 -12.8272 18.3916 46.3705 -63.5306 35.0287 74.9810 -1077.1123 -928.2757 -820.2567 50.8547 62.8052 -26.7763 0 -963.5423094 7.877E-9 3.2E-5 3.9737684,0.0355218,-4.0092902,-3.20131,3.0569629,3.5047447 C01 [X(C23H22O1)] 0.5668294 0.8520422 -0.515703 @ -0.000023181 0.000012866 0.000029369 0.000068932 0.000030827 -0.000156794 -0.000026282 -0.000023806 0.000012835 -0.000065670 0.000015763 0.000018703 0.000007554 -0.000091346 0.000011965 0.000084373 0.000002861 0.000114658 0.000010728 0.000018842 0.000041949 -0.000051587 -0.000022882 0.000026961 0.000031403 0.000030815 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-0.000007013 0.000008390 0.000013273 -0.000007867 0.000026692 -0.000029490 0.000016877 0.000017828 0.000013594 0.000010399 0.000009619 -0.000011028 0.000006598 0.000013698 0.000005806 0.000006633 -0.000017250 0.000014050 0.000016952 0.000002404 -0.000021230 0.000003300 -0.000006375 0.000006371 0.000001638 0.000018520 -0.000013667 0.000000734 -0.000003235 -0.000002381 -0.000012689 0.000013051 292.2454999999998 AuxInfo=1/0/N:16,17,13,24,22,23,20,21,18,19,14,15,11,12,9,10,7,8,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s7;s8;s9;s10;s14s18;s15s19;s11;s12;s22s23;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000232090 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2454999999998 0 1 AuxInfo=1/0/N:16,17,13,24,22,23,20,21,18,19,14,15,11,12,9,10,7,8,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s7;s8;s9;s10;s14s18;s15s19;s11;s12;s22s23;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6978.inp" -scrdir="/scratch/" chk=000232090-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 000232090 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 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 (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| 0.000226 0.000071 0.034543 0.008881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.929108e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2042.3292620936 284 664 284 84 84 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 46 46 46 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 0 292.2454999999998 AuxInfo=1/0/N:16,17,13,24,22,23,20,21,18,19,14,15,11,12,9,10,7,8,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s7;s8;s9;s10;s14s18;s15s19;s11;s12;s22s23;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.465187 0.000000 2.774897 1.563680 0.000000 3.222147 1.575470 2.598049 0.000000 3.715652 1.561467 2.606868 2.548262 0.000000 1.257365 1.592366 2.532087 2.533084 2.588419 0.000000 3.044360 2.620447 1.434925 3.942678 3.300326 3.041250 0.000000 4.631518 2.637797 3.382461 1.438169 3.039935 3.894765 4.779779 0.000000 3.731383 2.584838 1.417829 2.879463 3.636277 3.677970 2.446425 3.257297 0.000000 3.106651 2.595543 3.522260 1.421743 3.747818 2.772770 4.759581 2.451275 3.707266 0.000000 4.599844 2.618149 2.963481 3.764045 1.417509 3.628256 3.198643 4.026668 3.953768 5.047430 0.000000 4.492509 2.580765 3.920652 2.963629 1.422745 3.246777 4.686528 3.242682 4.837112 3.953506 2.426829 0.000000 2.404545 2.712600 3.920486 3.446298 3.002787 1.521999 4.286230 4.680155 5.120031 3.543498 4.066768 3.065320 0.000000 4.148928 3.908621 2.457439 5.041977 4.585450 4.377501 1.418830 5.719320 2.788388 5.816809 4.264677 6.000354 5.668937 0.000000 5.580504 3.923826 4.649270 2.457764 4.385778 4.959563 6.077101 1.420142 4.297856 2.785671 5.413812 4.327988 5.638029 6.943403 0.000000 3.043075 3.122277 2.618065 4.652375 3.441575 2.958733 1.523786 5.648544 3.880901 5.371301 3.261705 4.658863 3.764598 2.504467 6.982361 0.000000 5.497222 3.146685 3.576000 2.625118 2.971252 4.664676 4.803214 1.523340 3.413316 3.889188 3.452564 3.296661 5.431638 5.605497 2.504356 5.711002 0.000000 4.679590 3.900682 2.476976 4.281207 4.846458 4.846724 2.847487 4.549628 1.410821 5.005676 4.871892 6.128861 6.323320 2.428039 5.477774 4.365650 4.501783 0.000000 4.427210 3.913999 4.766036 2.482219 4.910774 4.162290 6.071615 2.853673 4.662564 1.411385 6.211851 4.890680 4.759449 7.032144 2.426225 6.769731 4.372163 5.872648 0.000000 4.863465 4.427775 2.864549 5.199665 5.239997 5.139559 2.476720 5.647614 2.438141 5.940468 5.002858 6.630560 6.562431 1.409964 6.713351 3.829100 5.500324 1.409724 6.969728 0.000000 5.524732 4.443884 5.240314 2.869073 5.174258 5.090400 6.647551 2.482410 4.923302 2.437910 6.369987 5.048345 5.690318 7.540660 1.410121 7.482075 3.832532 6.093823 1.408966 7.326871 0.000000 5.869660 3.917515 4.372037 4.897414 2.467713 4.816489 4.513036 4.943931 5.286885 6.181429 1.413341 2.807452 4.923542 5.475459 6.233248 4.362984 4.144711 6.141536 7.250869 6.223198 7.275725 0.000000 5.783100 3.892189 5.071328 4.311250 2.472314 4.533145 5.667576 4.329534 5.978288 5.322383 2.813784 1.409933 4.130031 6.916339 5.316676 5.487616 4.019145 7.182327 6.153151 7.596802 6.149268 2.433989 0.000000 6.382031 4.428920 5.265043 5.132721 2.867926 5.196601 5.606408 5.085832 6.178805 6.309334 2.453635 2.449481 4.958110 6.703752 6.206190 5.371856 4.408470 7.199466 7.239515 7.432319 7.194382 1.412054 1.414573 0.000000 4.104106 2.766847 2.172888 2.427850 3.823967 3.951904 3.439296 2.512494 1.093074 3.179943 4.374873 4.793258 5.315413 3.881006 3.339700 4.778446 2.888417 2.157437 3.885354 3.418934 3.964733 5.636434 5.968460 6.340264 0.000000 2.355517 2.784678 3.621453 2.183202 4.072888 2.342591 4.628246 3.448094 4.009280 1.092821 5.349476 4.367901 3.095688 5.698772 3.877381 5.054356 4.794569 5.216656 2.149331 5.966500 3.412749 6.538301 5.758839 6.722483 3.721234 0.000000 4.582572 2.833609 2.563731 4.099681 2.178853 3.852265 2.479404 4.411192 3.480915 5.368030 1.093916 3.425527 4.576053 3.325544 5.823499 2.753650 3.793886 4.145299 6.579136 4.079940 6.777981 2.164745 3.906980 3.434443 4.122749 5.603078 0.000000 4.383113 2.764633 4.278211 2.668331 2.181639 3.181263 5.204479 3.033506 5.091618 3.337526 3.424086 1.095504 2.857003 6.547154 3.861993 5.230420 3.529255 6.466723 4.119281 7.101234 4.343056 3.902084 2.163497 3.433476 4.875241 3.777927 4.339382 0.000000 2.491524 3.612016 4.615793 4.322889 4.051492 2.141876 4.787353 5.638893 5.808090 4.160104 5.016616 4.149638 1.101417 6.086949 6.519890 4.090964 6.472495 6.915367 5.317671 7.043280 6.404827 5.866558 5.139420 5.926323 6.062167 3.461543 5.421011 3.895379 0.000000 3.185451 2.989684 4.150764 3.964446 2.725270 2.191130 4.338013 5.022932 5.458718 4.367477 3.533984 2.705686 1.102981 5.733345 6.102698 3.592774 5.492921 6.622239 5.590332 6.743953 6.359102 4.166192 3.486838 4.152836 5.746726 4.078080 4.145711 2.820819 1.806653 0.000000 3.091734 3.025737 4.451839 3.266467 3.230914 2.171985 5.082503 4.367515 5.489340 3.193888 4.481765 2.866661 1.105638 6.472794 5.123341 4.751226 5.260781 6.798380 4.194384 7.228735 5.068584 5.231110 3.930110 5.013253 5.468018 2.911262 5.144721 2.288229 1.794800 1.773191 0.000000 4.761144 4.783924 3.445240 6.031955 5.324309 5.055674 2.166766 6.757541 3.885617 6.776777 4.845264 6.723611 6.214979 1.097307 8.010253 2.652790 6.595657 3.422517 8.033275 2.170984 8.597120 5.923258 7.540509 7.203975 4.978129 6.564056 3.864686 7.331412 6.517987 6.185288 7.119060 0.000000 6.619383 4.798978 5.421257 3.444605 5.053593 5.958571 6.831723 2.164767 4.943530 3.882508 5.920138 4.927516 6.608954 7.610619 1.097033 7.794112 2.647000 5.999279 3.419958 7.275198 2.169822 6.585652 5.710152 6.506887 3.961022 4.973925 6.332259 4.555714 7.533707 6.980412 6.076402 8.681869 0.000000 2.601919 3.547892 3.146196 4.966178 4.137733 2.896719 2.167091 6.139045 4.349863 5.407021 4.218463 5.236419 3.640672 2.990365 7.383144 1.105943 6.433938 4.813886 6.800395 4.265895 7.688455 5.327814 6.164933 6.211483 5.205800 4.876684 3.814612 5.634279 3.673724 3.671462 4.694950 3.034252 8.283936 0.000000 3.094471 2.784510 2.834079 4.348473 2.720132 2.596358 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4.585075 4.433657 4.319128 6.495035 6.299666 2.579218 6.690607 1.104544 4.872293 4.797214 5.980960 3.975305 5.003203 4.905719 5.233895 3.307276 5.566803 4.687755 4.484651 7.524091 6.587647 6.267592 7.307001 2.280176 7.422756 6.415628 7.344948 1.783736 0.000000 5.220215 2.889280 2.889188 2.856710 2.761890 4.481462 3.972213 2.195849 2.713631 4.214550 2.905088 3.521311 5.418949 4.647057 3.368182 4.979978 1.101135 3.665680 4.930862 4.540866 4.597808 3.755750 4.254833 4.367253 2.492143 4.966154 2.968761 3.979967 6.424483 5.415905 5.472450 5.612897 3.605272 5.783945 4.769199 5.579325 1.772675 1.783670 0.000000 5.560203 4.758395 3.460254 4.853508 5.708616 5.756766 3.942860 4.903723 2.173599 5.483321 5.767304 6.912044 7.241495 3.428820 5.608850 5.460539 4.840979 1.095620 6.132234 2.182012 6.202155 6.982721 7.957335 8.000166 2.475196 5.789140 5.078903 7.186017 7.843307 7.593981 7.626218 4.338109 6.001073 5.879199 6.053178 5.916558 5.818998 4.977387 4.102455 0.000000 4.797030 4.768520 5.584149 3.464565 5.837477 4.725447 6.805629 3.948919 5.491330 2.173066 7.169057 5.778116 5.211120 7.738703 3.427860 7.431695 5.467234 6.622911 1.095515 7.680857 2.182210 8.223941 7.039960 8.181080 4.760395 2.461415 7.523123 4.929430 5.577564 6.146885 4.615059 8.702576 4.336579 7.318333 7.230408 8.522511 5.999887 5.865735 6.005509 6.848021 0.000000 5.839413 5.523542 3.960295 6.259022 6.298651 6.196733 3.464481 6.641624 3.437798 6.960239 5.960508 7.695134 7.614076 2.179155 7.646356 4.682533 6.426886 2.184018 7.931395 1.095806 8.256069 7.105643 8.616135 8.368203 4.329775 6.970968 4.978178 8.188460 8.046415 7.783081 8.306251 2.502591 8.146665 5.065106 5.577435 4.711384 7.176354 6.804881 5.446876 2.528859 8.607501 0.000000 6.529383 5.539486 6.303032 3.964635 6.230300 6.143115 7.713515 3.468984 5.889804 3.437963 7.412076 6.011913 6.676795 8.558541 2.179533 8.571217 4.683489 6.977746 2.183878 8.260826 1.095647 8.260066 7.028097 8.104395 4.881089 4.322156 7.833112 5.257422 7.345110 7.363624 5.982147 9.624442 2.501471 8.756297 8.296358 9.582655 5.212349 4.632852 5.511263 6.966702 2.530519 9.144612 0.000000 6.650773 4.788846 4.972182 5.838069 3.451734 5.689789 4.889598 5.832371 5.814849 7.154403 2.171902 3.903270 5.859757 5.634431 7.128763 4.714028 4.876010 6.466652 8.239923 6.382753 8.231753 1.095990 3.431778 2.178814 6.266726 7.494529 2.478456 4.997714 6.741552 5.060021 6.256367 5.938420 7.410362 5.744403 4.086287 4.634531 4.287148 5.622924 4.347011 7.289175 9.226887 7.148781 9.211031 0.000000 6.513507 4.751391 6.042112 4.943803 3.457307 5.257317 6.699841 4.882618 6.907358 5.791023 3.909594 2.170706 4.637606 7.976102 5.649234 6.480482 4.684240 8.158926 6.451370 8.638507 6.384059 3.432034 1.095975 2.182152 6.792957 6.248875 5.002675 2.479541 5.581830 4.039767 4.226110 8.610080 5.974070 7.083058 5.473346 7.044695 3.732429 5.467105 5.102038 8.894923 7.270661 9.669267 7.156122 4.345460 0.000000 7.440787 5.524525 6.328731 6.186349 3.963573 6.253838 6.604321 6.046069 7.214215 7.348152 3.448479 3.444528 5.906246 7.642656 7.086682 6.300748 5.274497 8.184740 8.219843 8.377490 8.102247 2.183698 2.185480 1.095649 7.369080 7.776121 4.338731 4.338496 6.828289 5.034968 5.924644 8.076382 7.286485 7.150389 5.371879 6.483959 4.300420 5.988732 5.270420 8.962688 9.155866 9.270872 8.960239 2.519085 2.522507 0.000000 C23H22O 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 0 292.2454999999998 AuxInfo=1/0/N:16,17,13,24,22,23,20,21,18,19,14,15,11,12,9,10,7,8,6,5,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:46O1CC3C3C3C3C3C3C3C3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s3;s4;s5;s5;s6;s7;s8;s7;s8;s9;s10;s14s18;s15s19;s11;s12;s22s23;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2842935 0.2572737 0.1996452 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= 17766 NPrTT= 90670 LenC2= 16251 LenP2D= 52201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.35D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 276 277 277 278 279 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -963.129318252902 -963.172949198923 -0.043630946021 -963.371259951897 -0.198310752973 -962.763185720583 0.608074231313 -963.501094637875 -0.737908917291 -963.540780407845 -0.039685769970 -963.542213089509 -0.001432681664 -963.542341197535 -0.000128108026 -963.542374919527 -0.000033721992 -963.542381140205 -0.000006220678 -963.542330348400 0.000050791805 -963.542330479724 -0.000000131325 -963.542330704602 -0.000000224878 -963.542331014663 -0.000000310061 -963.542331069848 -0.000000055185 -963.542331071217 -0.000000001369 -963.542331071483 -0.000000000266 -963.542331071501 -0.000000000018 -963.542331071405 0.000000000095 -963.542331071 19 9.584383319678e+02 -6.323106336942e+03 2.358796411809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518550. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.80D+02 7.61D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 9.52D+01 1.72D+00. 138 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 4.27D-01 4.60D-02. 138 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.28D-04 7.24D-04. 89 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 3.47D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 4.65D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.78D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 653 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.987 -7.243 246.440 6.333 -2.269 204.885 504.799 -16.720 449.803 10.959 -19.512 400.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7117.100S 2017-12-20T17:31:43.000+01:00 -18.75834 -9.99620 -9.94384 -9.92366 -9.92340 -9.91859 -9.91354 -9.91189 -9.91085 -9.91051 -9.90970 -9.90726 -9.90591 -9.90502 -9.90400 -9.90269 -9.90199 -9.89898 -9.89881 -9.89643 -9.89578 -9.89372 -9.88566 -9.88343 -0.95909 -0.79683 -0.77656 -0.77172 -0.73098 -0.69818 -0.69356 -0.68123 -0.67679 -0.67060 -0.66647 -0.63035 -0.61398 -0.60396 -0.55554 -0.54548 -0.54154 -0.53361 -0.51938 -0.51342 -0.48013 -0.46491 -0.45566 -0.43599 -0.42847 -0.41903 -0.41142 -0.40553 -0.40163 -0.39589 -0.39222 -0.38660 -0.38219 -0.37642 -0.37026 -0.36658 -0.36326 -0.35797 -0.35340 -0.35096 -0.34277 -0.33916 -0.33393 -0.32155 -0.31687 -0.31087 -0.30886 -0.30608 -0.30134 -0.29912 -0.29356 -0.28856 -0.28275 -0.23329 -0.23012 -0.22527 -0.21651 -0.21444 -0.20883 -0.19677 -0.07438 -0.04647 -0.04452 -0.04023 -0.03437 -0.03149 -0.02793 0.07312 0.08384 0.08422 0.09126 0.09483 0.09826 0.10427 0.11290 0.11592 0.12311 0.12708 0.12966 0.13365 0.13637 0.14034 0.14164 0.14446 0.14496 0.15248 0.15627 0.16168 0.16377 0.17020 0.17291 0.17973 0.18765 0.18859 0.18956 0.19293 0.19853 0.20195 0.21449 0.22332 0.22738 0.23163 0.23290 0.24109 0.24463 0.25394 0.25914 0.26273 0.26461 0.27205 0.27609 0.27856 0.27902 0.29203 0.30243 0.30365 0.30942 0.32101 0.32164 0.32763 0.33727 0.34365 0.35099 0.35567 0.35989 0.36166 0.36606 0.37024 0.37242 0.37320 0.37821 0.38128 0.38534 0.39021 0.39240 0.40007 0.41005 0.41173 0.41346 0.42191 0.42700 0.42921 0.43359 0.43703 0.44308 0.44458 0.45215 0.46325 0.46866 0.47925 0.48697 0.49474 0.49745 0.50114 0.51648 0.51770 0.53518 0.54158 0.54707 0.55368 0.56741 0.57624 0.58838 0.58996 0.59519 0.59586 0.61176 0.61709 0.62060 0.63153 0.63632 0.64141 0.64822 0.65423 0.67171 0.67390 0.68062 0.69313 0.71178 0.72215 0.72989 0.73481 0.74598 0.76353 0.78707 0.79258 0.81101 0.85459 0.87692 0.89088 0.90325 0.91539 0.91968 0.93275 0.93873 0.94264 0.95437 0.96639 0.97343 0.98164 0.99427 1.00914 1.02471 1.03060 1.04195 1.05640 1.07822 1.08496 1.09877 1.10311 1.11217 1.12506 1.15050 1.15566 1.16257 1.17352 1.18142 1.21000 1.21773 1.23255 1.23713 1.26107 1.27171 1.28583 1.33769 1.35058 1.36273 1.37945 1.38143 1.39992 1.44898 1.46937 1.50955 1.53770 1.55814 1.77648 22.30183 22.39529 22.40304 22.49900 22.55728 22.57469 22.58045 22.58624 22.60034 22.60338 22.63728 22.64914 22.65604 22.68708 22.69054 22.69645 22.70324 22.71311 22.72303 22.78518 22.78550 22.80173 22.81600 41.58690 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 O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.192579 -0.078761 0.314551 0.258240 0.326259 0.131830 0.262610 0.249744 -0.370052 -0.353817 -0.378801 -0.368446 -0.783640 -0.391510 -0.402359 -0.857194 -0.856143 -0.281888 -0.273734 -0.250528 -0.251942 -0.262117 -0.266950 -0.253455 0.259374 0.260570 0.264460 0.257054 0.255032 0.257582 0.242641 0.228504 0.231896 0.264655 0.241594 0.225014 0.258251 0.222617 0.262966 0.227299 0.229064 0.225787 0.228021 0.228111 0.229975 0.230214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O C C C C C C C C C C C C C C C C C C C C C C C -0.192579 -0.078761 0.314551 0.258240 0.326259 0.131830 0.262610 0.249744 -0.110678 -0.093247 -0.114341 -0.111391 -0.028385 -0.163006 -0.170463 -0.125932 -0.112310 -0.054589 -0.044670 -0.024740 -0.023921 -0.034006 -0.036975 -0.023241 0.00000 4.84246517e-01 9.29832023e-01 -4.63401552e-01 2.66987051e+02 -7.24336240e+00 2.46439791e+02 6.33257139e+00 -2.26944701e+00 2.04885242e+02 -10.3890 -6.8678 0.0006 0.0006 0.0008 5.0519 42.3276 59.6969 62.1310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.3018 59.6911 62.1003 68.0013 81.1194 87.6577 112.9892 136.9776 172.1123 180.9340 198.3123 206.7809 220.0920 224.6785 233.4762 254.4995 270.2309 278.1403 296.1897 304.8124 317.7924 346.3227 403.6409 417.5142 421.0728 457.6522 460.9874 493.7487 503.1119 536.9074 540.5021 544.2859 556.0753 585.3503 617.8315 634.4610 637.2615 664.7287 715.8057 725.0921 730.4129 751.7793 756.6884 760.4158 779.4822 793.8224 865.9645 869.7669 871.6544 875.9423 882.2462 906.6763 943.3127 953.0721 961.1252 980.4072 984.8470 989.6692 991.3315 991.7524 994.3425 995.3413 1002.1396 1018.6804 1032.3026 1043.1343 1045.5646 1060.0667 1063.3678 1086.2817 1091.0548 1115.9140 1143.8065 1161.1452 1166.3729 1173.6386 1176.5699 1180.2037 1184.2877 1200.3298 1215.9617 1221.5744 1291.3706 1301.4919 1321.9276 1352.4426 1359.8038 1368.2464 1371.8354 1394.8811 1401.9195 1427.2255 1429.4495 1432.7688 1441.0616 1453.6626 1465.3869 1469.1626 1481.1725 1481.7164 1482.5295 1485.5050 1486.7184 1578.3222 1580.4179 1584.7822 1603.1650 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