Gaussian 09 GINC-KIMIK2022 CBGUSER 000241629 EM64L-G09RevD.01 15-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 296.2341999999998 0 1 AuxInfo=1/0/N:24,21,22,23,19,20,17,18,15,16,11,12,13,14,4,10,7,8,9,5,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s5;s6s8;s4;s7;s7;s8;s9;s10;s10;s13;s14s17;s11;s12;s19s20;s15;s16;s22s23;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25705.inp" -scrdir="/scratch/" chk=000241629.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 000241629 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 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 5 6 4 5 6 7 10 25 26 8 9 11 12 9 13 14 15 16 19 27 20 28 17 29 18 30 22 31 23 32 18 33 34 21 35 21 36 37 24 38 24 39 40 1.2028 1.2028 1.5421 1.5573 1.5573 1.5163 1.5052 1.1128 1.1128 1.4951 1.4951 1.4036 1.4037 1.4138 1.3854 1.3854 1.403 1.403 1.3971 1.0938 1.3971 1.0938 1.4089 1.0907 1.4089 1.0907 1.3972 1.0909 1.3972 1.0909 1.395 1.0908 1.0908 1.398 1.0892 1.398 1.0893 1.0881 1.3986 1.0889 1.3986 1.0889 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 10 10 25 1 1 3 2 2 3 3 3 11 5 5 9 6 6 8 4 4 15 7 7 19 7 7 20 8 8 17 9 9 18 10 10 22 10 10 23 13 13 18 14 14 17 11 11 21 12 12 21 19 19 20 15 15 24 16 16 24 22 22 23 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 6 7 6 7 7 10 25 26 25 26 26 3 8 8 3 9 9 11 12 12 9 13 13 8 14 14 15 16 16 19 27 27 20 28 28 17 29 29 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 110.0553 110.0556 109.1834 103.8684 111.7924 111.7945 113.2957 108.6261 108.6261 110.365 110.3652 105.2252 125.9083 126.4487 107.6339 125.9092 126.4476 107.6341 120.3804 120.3793 119.1888 110.3181 128.6525 121.0284 110.3182 128.6524 121.0283 120.1611 120.1621 119.674 120.2965 120.4841 119.2174 120.2964 120.4826 119.219 118.0713 120.8777 121.0509 118.0714 120.8778 121.0508 120.0471 119.9927 119.9596 120.0471 119.9928 119.9593 120.9001 119.2415 119.8583 120.9002 119.2415 119.8582 120.3031 119.6582 120.0385 120.3033 119.6593 120.0372 119.5906 120.2049 120.2038 120.2017 119.7992 119.9991 120.2017 119.7989 119.9994 119.8276 120.086 120.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 25 25 26 26 1 1 3 3 2 2 3 3 3 3 12 12 3 3 11 11 5 5 13 13 5 5 9 9 6 6 8 8 4 4 16 16 4 4 15 15 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 13 13 33 33 11 11 35 35 12 12 36 36 15 15 38 38 16 16 39 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 10 25 26 10 25 26 10 25 26 1 8 1 8 1 8 2 9 2 9 2 9 11 12 11 12 11 12 15 16 15 16 15 16 9 13 9 13 8 14 8 14 19 27 19 27 20 28 20 28 6 14 6 14 17 29 17 29 18 30 18 30 22 31 22 31 23 32 23 32 21 35 21 35 21 36 21 36 18 33 18 33 17 34 17 34 24 38 24 38 24 39 24 39 14 34 14 34 20 37 20 37 19 37 19 37 23 40 23 40 22 40 22 40 -56.944 -179.9655 66.0779 56.9417 -66.0798 179.9635 -179.9997 56.9788 -56.9779 -56.6161 122.3442 -174.4015 4.5588 64.8966 -116.1431 56.6159 -122.3433 174.4012 -4.558 -64.8984 116.1424 88.6848 -88.6841 -33.3299 149.3013 -149.2988 33.3323 -90.2991 90.3026 31.7574 -147.6409 147.6441 -31.7542 175.9569 -3.659 -2.9963 177.3879 -175.9578 3.6585 2.9942 -177.3894 -179.0033 0.4693 -1.6033 177.8693 179.0014 -0.471 1.6014 -177.8711 0.0013 -179.6491 179.6512 0.0008 179.7219 -0.197 0.1423 -179.7766 -179.7235 0.1957 -0.1433 179.7759 -179.1122 1.1876 0.289 -179.4111 179.1123 -1.188 -0.289 179.4108 0.5693 -179.6142 -178.9099 0.9065 -0.5654 179.6192 178.9137 -0.9018 -0.1427 179.9607 179.7761 -0.1205 0.1426 -179.9611 -179.7765 0.1199 -0.074 179.8962 179.6262 -0.4035 0.0739 -179.8964 -179.6259 0.4037 0.0004 -179.8954 179.8963 0.0006 0.4831 -179.8201 -179.3327 0.3641 -0.485 179.8182 179.3297 -0.3671 -0.1421 179.8529 179.8877 -0.1173 0.1421 -179.8528 -179.8876 0.1175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13956 LenP2D= 44950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00330 0.00536 0.00696 0.01105 0.01459 0.01532 0.01574 0.01723 0.02027 0.02056 0.02058 0.02067 0.02071 0.02081 0.02084 0.02087 0.02095 0.02106 0.02107 0.02107 0.02113 0.02117 0.02118 0.02118 0.02121 0.02122 0.02124 0.02158 0.02170 0.02175 0.02450 0.02913 0.03952 0.04619 0.05366 0.06036 0.08714 0.09428 0.12765 0.13048 0.15401 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16040 0.16155 0.19020 0.22000 0.22000 0.22002 0.22016 0.22046 0.22381 0.22747 0.23519 0.24057 0.24499 0.24582 0.24873 0.24941 0.25092 0.25113 0.26509 0.26859 0.28836 0.31679 0.31711 0.32119 0.32304 0.32520 0.33052 0.34449 0.34722 0.34725 0.34728 0.34732 0.34733 0.34765 0.34900 0.34912 0.34944 0.34953 0.35039 0.35068 0.35312 0.39373 0.41491 0.41661 0.41669 0.41728 0.42995 0.43510 0.44977 0.45260 0.45311 0.45540 0.45905 0.45988 0.46046 0.46388 0.46859 0.47070 0.48075 0.76715 1.03412 RFO step: Lambda=-4.99263322D-07. 1 2 3 0.00244351 0.00000299 0.00000000 0.00000116 0.00000060 0.00000060 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 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 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 2.38041 2.38049 2.97953 2.93974 2.93946 2.93599 2.87748 2.08884 2.08873 2.81484 2.81479 2.68292 2.68299 2.67883 2.66465 2.66477 2.68308 2.68315 2.66913 2.06794 2.66946 2.06803 2.67018 2.06815 2.67006 2.06816 2.67007 2.07199 2.66987 2.07208 2.69093 2.07009 2.07010 2.67028 2.07092 2.67021 2.07089 2.07065 2.67258 2.07103 2.67262 2.07105 2.07100 1.94739 1.94559 1.89088 1.79168 1.94284 1.94527 2.00871 1.85304 1.85435 1.93083 1.92908 1.88161 2.19501 2.19397 1.89391 2.19464 2.19409 1.89412 2.10238 2.10465 2.07345 1.91726 2.25079 2.11488 1.91711 2.25085 2.11497 2.10760 2.10556 2.06997 2.10309 2.09148 2.08860 2.10279 2.09239 2.08798 2.05720 2.10094 2.12504 2.05718 2.10072 2.12528 2.10735 2.08186 2.09398 2.10743 2.08226 2.09350 2.11108 2.09220 2.07990 2.11103 2.09223 2.07993 2.10232 2.08528 2.09559 2.10247 2.08513 2.09558 2.08217 2.10048 2.10054 2.09762 2.09047 2.09508 2.09761 2.09068 2.09488 2.08640 2.09840 2.09837 -0.99146 -3.13366 1.14949 1.00043 -1.14178 3.14137 -3.13616 1.00481 -0.99522 -0.90068 2.21603 -2.98618 0.13054 1.21407 -1.95240 0.89837 -2.21696 2.98512 -0.13021 -1.21683 1.95103 1.52599 -1.53567 -0.62148 2.60005 -2.61041 0.61111 -1.57494 1.57827 0.52508 -2.60490 2.60784 -0.52213 3.02979 -0.08719 -0.08694 3.07927 -3.02933 0.08796 0.08600 -3.07989 -3.07665 0.05894 -0.01358 3.12201 3.07651 -0.05872 0.01354 -3.12169 0.00059 -3.11892 3.11981 0.00030 3.12010 -0.01893 0.00556 -3.13346 -3.12080 0.01836 -0.00592 3.13324 -3.13383 0.00673 -0.00362 3.13694 3.13389 -0.00702 0.00367 -3.13724 0.00466 -3.13937 -3.13093 0.00822 -0.00460 3.13965 3.13065 -0.00829 -0.00578 3.14000 3.13320 -0.00421 0.00568 -3.13986 -3.13345 0.00420 0.00130 3.13648 -3.13926 -0.00408 -0.00138 -3.13656 3.13952 0.00435 0.00017 -3.13751 3.13761 -0.00007 0.00448 -3.14082 -3.13466 0.00322 -0.00451 3.14079 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0.00001 0.00013 0.00003 0.00026 0.00003 0.00026 0.00003 0.00011 0.00008 0.00010 0.00006 -0.00005 0.00004 0.00004 0.00010 0.00006 0.00009 0.00006 0.00007 0.00008 0.00006 0.00010 0.00006 0.00009 0.00034 -0.00001 0.00059 -0.00014 -0.00031 -0.00053 0.00029 0.00024 0.00054 -0.00058 -0.00026 -0.00021 -0.00001 0.00010 -0.00009 -0.00009 0.00015 -0.00006 0.00000 -0.00004 -0.00004 0.00011 -0.00016 0.00006 0.00010 -0.00015 0.00005 -0.00006 0.00009 -0.00004 0.00003 0.00003 -0.00007 0.00003 0.00005 -0.00007 0.00004 0.00029 -0.00032 0.00004 0.00029 -0.00033 0.00006 -0.00003 -0.00003 0.00003 -0.00001 -0.00003 -0.00009 -0.00026 0.00035 -0.00009 -0.00027 0.00036 0.00004 -0.00008 0.00004 0.00006 -0.00010 0.00004 -0.00012 0.00006 0.00006 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00237 -0.00199 -0.00211 -0.00234 -0.00197 -0.00209 -0.00261 -0.00223 -0.00235 0.00052 0.00055 0.00045 0.00048 0.00130 0.00133 -0.00086 -0.00082 -0.00054 -0.00051 -0.00124 -0.00121 -0.00173 -0.00049 -0.00236 -0.00111 -0.00168 -0.00043 0.00047 0.00093 0.00055 0.00101 -0.00025 0.00021 -0.00027 -0.00040 -0.00030 -0.00043 0.00041 0.00049 0.00038 0.00045 0.00065 0.00064 -0.00058 -0.00059 -0.00060 -0.00069 0.00062 0.00054 -0.00005 -0.00011 0.00007 0.00000 0.00000 0.00031 -0.00015 0.00017 0.00005 -0.00032 0.00013 -0.00024 -0.00004 0.00005 -0.00049 -0.00040 0.00002 0.00000 0.00046 0.00045 0.00038 -0.00014 0.00039 -0.00013 -0.00047 0.00002 -0.00038 0.00011 0.00016 0.00006 -0.00016 -0.00026 -0.00012 -0.00008 0.00025 0.00029 0.00017 0.00029 0.00008 0.00020 -0.00012 -0.00024 -0.00010 -0.00022 -0.00002 -0.00006 0.00007 0.00004 -0.00021 -0.00022 0.00031 0.00030 0.00025 0.00026 -0.00024 -0.00023 0.00018 0.00007 0.00006 -0.00006 -0.00020 -0.00009 -0.00008 0.00003 2.38015 2.38023 2.97893 2.94023 2.93985 2.93615 2.87777 2.08887 2.08877 2.81526 2.81521 2.68296 2.68296 2.67841 2.66465 2.66477 2.68310 2.68319 2.66924 2.06795 2.66959 2.06806 2.67044 2.06818 2.67032 2.06819 2.67019 2.07207 2.66997 2.07214 2.69089 2.07013 2.07014 2.67038 2.07098 2.67030 2.07095 2.07071 2.67266 2.07109 2.67272 2.07111 2.07109 1.94773 1.94558 1.89148 1.79154 1.94253 1.94474 2.00900 1.85328 1.85490 1.93025 1.92882 1.88140 2.19501 2.19407 1.89382 2.19456 2.19424 1.89406 2.10239 2.10460 2.07340 1.91737 2.25063 2.11493 1.91721 2.25071 2.11502 2.10755 2.10565 2.06992 2.10312 2.09152 2.08853 2.10282 2.09244 2.08791 2.05724 2.10123 2.12472 2.05722 2.10101 2.12495 2.10741 2.08183 2.09395 2.10746 2.08225 2.09347 2.11099 2.09193 2.08025 2.11094 2.09196 2.08028 2.10236 2.08519 2.09563 2.10253 2.08503 2.09562 2.08205 2.10054 2.10060 2.09759 2.09048 2.09509 2.09760 2.09067 2.09489 2.08637 2.09841 2.09839 -0.99382 -3.13565 1.14737 0.99809 -1.14374 3.13928 -3.13877 1.00258 -0.99757 -0.90016 2.21659 -2.98573 0.13102 1.21537 -1.95107 0.89751 -2.21778 2.98457 -0.13072 -1.21807 1.94982 1.52425 -1.53616 -0.62384 2.59893 -2.61209 0.61068 -1.57447 1.57920 0.52563 -2.60389 2.60760 -0.52192 3.02953 -0.08758 -0.08724 3.07884 -3.02892 0.08845 0.08638 -3.07944 -3.07600 0.05958 -0.01415 3.12142 3.07591 -0.05941 0.01416 -3.12115 0.00054 -3.11903 3.11988 0.00031 3.12009 -0.01862 0.00542 -3.13330 -3.12075 0.01804 -0.00579 3.13300 -3.13387 0.00678 -0.00411 3.13654 3.13390 -0.00702 0.00413 -3.13680 0.00504 -3.13951 -3.13055 0.00809 -0.00506 3.13967 3.13027 -0.00818 -0.00562 3.14005 3.13305 -0.00446 0.00556 -3.13994 -3.13320 0.00449 0.00147 3.13678 -3.13918 -0.00387 -0.00151 -3.13680 3.13942 0.00412 0.00014 -3.13757 3.13768 -0.00004 0.00427 -3.14104 -3.13435 0.00352 -0.00426 3.14105 3.13417 -0.00370 0.00124 3.13643 -3.13406 0.00114 -0.00122 -3.13641 3.13406 -0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000032 0.008513 0.002444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.700382e-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 1 2 3 3 3 3 4 4 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 5 6 4 5 6 7 10 25 26 8 9 11 12 9 13 14 15 16 19 27 20 28 17 29 18 30 22 31 23 32 18 33 34 21 35 21 36 37 24 38 24 39 40 1.2597 1.2597 1.5767 1.5556 1.5555 1.5537 1.5227 1.1054 1.1053 1.4895 1.4895 1.4197 1.4198 1.4176 1.4101 1.4101 1.4198 1.4199 1.4124 1.0943 1.4126 1.0944 1.413 1.0944 1.4129 1.0944 1.4129 1.0964 1.4128 1.0965 1.424 1.0954 1.0955 1.4131 1.0959 1.413 1.0959 1.0957 1.4143 1.0959 1.4143 1.096 1.0959 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 6 3 3 3 10 10 25 1 1 3 2 2 3 3 3 11 5 5 9 6 6 8 4 4 15 7 7 19 7 7 20 8 8 17 9 9 18 10 10 22 10 10 23 13 13 18 14 14 17 11 11 21 12 12 21 19 19 20 15 15 24 16 16 24 22 22 23 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 6 7 6 7 7 10 25 26 25 26 26 3 8 8 3 9 9 11 12 12 9 13 13 8 14 14 15 16 16 19 27 27 20 28 28 17 29 29 18 30 30 22 31 31 23 32 32 18 33 33 17 34 34 21 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 111.5772 111.4742 108.3395 102.6559 111.3165 111.4556 115.0906 106.1713 106.2466 110.6284 110.5279 107.8082 125.7651 125.7053 108.5128 125.7439 125.7124 108.525 120.4578 120.5874 118.7998 109.8509 128.9606 121.1736 109.8422 128.9644 121.1789 120.7569 120.6395 118.6004 120.4981 119.833 119.668 120.4812 119.8854 119.6325 117.8689 120.3749 121.7561 117.8679 120.3622 121.7698 120.7424 119.2817 119.9759 120.7467 119.3048 119.9485 120.9561 119.874 119.1694 120.953 119.8757 119.171 120.4539 119.4777 120.0683 120.4627 119.4693 120.0679 119.2993 120.3484 120.352 120.1846 119.775 120.0394 120.184 119.7871 120.0279 119.5417 120.2296 120.2277 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 7 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 25 25 26 26 1 1 3 3 2 2 3 3 3 3 12 12 3 3 11 11 5 5 13 13 5 5 9 9 6 6 8 8 4 4 16 16 4 4 15 15 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 13 13 33 33 11 11 35 35 12 12 36 36 15 15 38 38 16 16 39 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 18 18 18 18 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 10 25 26 10 25 26 10 25 26 1 8 1 8 1 8 2 9 2 9 2 9 11 12 11 12 11 12 15 16 15 16 15 16 9 13 9 13 8 14 8 14 19 27 19 27 20 28 20 28 6 14 6 14 17 29 17 29 18 30 18 30 22 31 22 31 23 32 23 32 21 35 21 35 21 36 21 36 18 33 18 33 17 34 17 34 24 38 24 38 24 39 24 39 14 34 14 34 20 37 20 37 19 37 19 37 23 40 23 40 22 40 22 -56.8062 -179.5457 65.8607 57.3204 -65.4191 179.9873 -179.689 57.5715 -57.0222 -51.6051 126.9694 -171.0953 7.4791 69.5612 -111.8643 51.4726 -127.0224 171.0345 -7.4604 -69.7191 111.7859 87.4325 -87.9876 -35.6082 148.9716 -149.5656 35.0142 -90.2373 90.4282 30.0848 -149.2498 149.4185 -29.9161 173.5944 -4.9955 -4.9812 176.429 -173.5678 5.0399 4.9277 -176.4645 -176.2789 3.3769 -0.7778 178.878 176.2709 -3.3645 0.7759 -178.8595 0.0337 -178.701 178.7522 0.0174 178.7683 -1.0843 0.3186 -179.5341 -178.8087 1.052 -0.3394 179.5213 -179.5554 0.3858 -0.2075 179.7337 179.5587 -0.4021 0.21 -179.7508 0.2671 -179.8725 -179.3893 0.4712 -0.2633 179.8888 179.373 -0.4748 -0.3311 179.9085 179.5194 -0.241 0.3253 -179.9005 -179.5333 0.2409 0.0742 179.7072 -179.8666 -0.2336 -0.0792 -179.7114 179.8814 0.2492 0.0096 -179.7661 179.7717 -0.004 0.2568 -179.9559 -179.6028 0.1845 -0.2586 179.9541 179.5883 -0.199 0.0606 179.7005 -179.5715 0.0685 -0.0581 -179.6981 179.5732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 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0.76144 0.94248 0.03903 0.23281 0.20137 1.17433 0.81397 0.75020 0.55658 0.93287 0.76213 0.94166 0.03967 0.23196 0.20173 1.17436 0.81396 0.75502 0.55422 0.78596 0.87602 0.96432 0.16654 0.09339 0.21242 1.17436 0.81396 0.75502 0.55423 0.78598 0.87456 0.96577 0.16651 0.09693 0.20892 1.17436 0.81399 0.75220 0.55148 0.93198 0.76465 0.93557 0.05615 0.23628 0.18990 1.17436 0.81399 0.75219 0.55148 0.93206 0.76582 0.93430 0.05667 0.23711 0.18863 1.17441 0.81409 0.75944 0.52297 0.79330 0.89343 0.92404 0.19997 0.16305 -0.02841 1.17441 0.81409 0.75944 0.52298 0.79336 0.88610 0.93131 0.20026 0.12339 0.01098 1.17438 0.81408 0.75416 0.52386 0.92946 0.75806 0.93544 0.02758 0.24090 0.09238 1.17438 0.81408 0.75416 0.52386 0.92940 0.75895 0.93461 0.02698 0.24299 0.09092 1.17439 0.81413 0.75540 0.52613 0.94436 0.76018 0.91698 0.14424 0.23756 -0.03099 1.17438 0.81410 0.75516 0.51455 0.92932 0.75867 0.93441 0.03074 0.24278 0.09236 1.17438 0.81410 0.75517 0.51455 0.92925 0.75828 0.93486 0.03015 0.24007 0.09566 1.17439 0.81414 0.75505 0.52368 0.94294 0.76355 0.91552 0.14717 0.23836 -0.03200 0.50818 0.23595 0.50818 0.23594 0.51302 0.20359 0.51302 0.20361 0.51360 0.20708 0.51360 0.20706 0.51723 0.21904 0.51722 0.21903 0.51677 0.24055 0.51677 0.24053 0.51939 0.25101 0.51939 0.25101 0.51969 0.24818 0.51971 0.25103 0.51971 0.25103 0.51986 0.24890 -1.4890 2.6484 0.3691 3.0606 -124.2650 -129.5013 -136.8759 -7.9658 -1.1061 1.0595 5.9490 0.7128 -6.6618 -7.9658 -1.1061 1.0595 22.4101 78.6803 0.2341 -37.8666 -2.1707 -1.0841 -6.8196 7.9685 8.1789 -4.5100 -4813.5225 -2646.2745 -1407.8959 34.3717 2.1275 -200.9280 -109.2271 -8.1502 -67.3985 -1359.7826 -1003.7757 -630.7161 -50.7881 -26.1819 -15.4018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,21,22,23,19,20,17,18,15,16,11,12,13,14,4,10,7,8,9,5,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s5;s6s8;s4;s7;s7;s8;s9;s10;s10;s13;s14s17;s11;s12;s19s20;s15;s16;s22s23;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.840340 0.000000 2.509458 2.509122 0.000000 3.095101 3.091601 1.576701 0.000000 1.259661 3.652875 1.555643 2.590377 0.000000 3.652974 1.259701 1.555495 2.588671 2.428975 0.000000 3.204194 3.207650 1.553661 2.537993 2.567314 2.569319 0.000000 2.448593 3.585681 2.471898 3.666020 1.489548 2.379414 3.512588 0.000000 3.585752 2.448680 2.471944 3.665243 2.379563 1.489521 3.513708 1.417574 0.000000 3.541017 3.544704 2.615481 1.522695 3.101498 3.104152 3.936343 3.846647 3.847644 0.000000 3.060634 4.608226 2.581818 3.353103 2.961938 3.837638 1.419742 4.104255 4.508039 4.736583 0.000000 4.604540 3.067580 2.583514 3.360127 3.834648 2.964096 1.419779 4.503203 4.102087 4.746751 2.444092 0.000000 3.113580 4.860350 3.852842 4.973288 2.616951 3.719849 4.786527 1.410073 2.463169 4.966563 5.157440 5.794828 0.000000 4.860425 3.113840 3.852950 4.972075 3.720056 2.617024 4.788336 2.463289 1.410137 4.967977 5.801717 5.155116 2.877521 0.000000 4.794771 3.350705 3.471778 2.558463 4.135842 3.347608 4.792235 4.506457 4.106459 1.419824 5.823825 5.298391 5.592871 4.927973 0.000000 3.345403 4.802719 3.471904 2.557007 3.347185 4.143239 4.787291 4.112921 4.515912 1.419862 5.279779 5.828146 4.935390 5.604880 2.441715 0.000000 4.502342 5.211972 4.838228 5.989882 3.851997 4.277378 5.771518 2.418180 2.804605 5.866439 6.304116 6.568770 1.412999 2.468556 6.211986 5.937200 0.000000 5.211937 4.502528 4.838282 5.989372 4.277530 3.851977 5.772293 2.804730 2.418166 5.866996 6.575444 6.299428 2.468652 1.412933 5.926762 6.224295 1.423981 0.000000 4.389335 5.580632 3.883074 4.562733 4.348382 4.986609 2.458881 5.388985 5.702797 6.020553 1.412445 2.820731 6.374333 6.906536 7.054186 6.609214 7.456961 7.687961 0.000000 5.574519 4.398190 3.884239 4.567922 4.982722 4.351806 2.458856 5.698116 5.388427 6.028608 2.820475 1.412619 6.899200 6.374341 6.628075 7.054127 7.681616 7.453882 2.438759 0.000000 5.495544 5.503730 4.401157 5.072057 5.197977 5.202044 2.849186 6.078020 6.080403 6.581955 2.452528 2.452755 7.157093 7.161414 7.409750 7.399541 8.083144 8.085089 1.413052 1.413015 0.000000 5.654099 4.500439 4.724379 3.859532 5.103487 4.491331 6.130943 5.275714 4.939777 2.462374 7.107793 6.687632 6.124091 5.525889 1.412943 2.821962 6.598383 6.331597 8.384025 8.031797 8.800283 0.000000 4.489910 5.665935 4.724388 3.858503 4.487529 5.112400 6.126985 4.943404 5.285286 2.462365 6.668818 7.114973 5.529490 6.137659 2.822018 1.412833 6.340060 6.611120 8.012804 8.387064 8.791586 2.443928 0.000000 5.531933 5.544902 5.245009 4.372472 5.254651 5.262062 6.704485 5.471782 5.475520 2.849804 7.475287 7.488879 6.098144 6.104671 2.450710 2.450628 6.661239 6.664127 8.809681 8.821292 9.420458 1.414267 1.414292 0.000000 4.118493 2.875516 2.163009 1.105364 3.510895 2.822404 2.693676 4.461058 4.166043 2.174024 3.682229 3.038844 5.832598 5.371449 2.708265 3.417871 6.736721 6.544192 4.669734 4.182314 4.885313 4.095880 4.596389 4.871304 0.000000 2.885954 4.114336 2.163986 1.105309 2.829333 3.510323 2.690155 4.172039 4.463761 2.172712 3.026700 3.683512 5.378937 5.834925 3.418372 2.703551 6.550601 6.740971 4.170289 4.667887 4.877925 4.595678 4.091417 4.868554 1.786295 0.000000 2.296018 5.132232 2.779978 3.436417 2.625196 4.178888 2.181504 3.895695 4.620394 4.621208 1.094306 3.438497 4.782656 5.950035 5.862397 4.868156 6.060665 6.552271 2.173157 3.914702 3.440161 7.031754 6.226235 7.191569 4.039988 2.921241 0.000000 5.131395 2.303929 2.783700 3.449308 4.177359 2.626704 2.182140 4.614538 3.890816 4.640509 3.438884 1.094353 5.941633 4.775924 4.896893 5.877376 6.542509 6.051629 3.914998 2.172970 3.440134 6.256549 7.051016 7.217482 2.938108 4.046991 4.348050 0.000000 2.941332 5.759643 4.368395 5.378330 2.908036 4.556480 5.209696 2.178699 3.453706 5.370809 5.305456 6.362243 1.094419 3.971843 6.174352 5.084915 2.195925 3.469329 6.494101 7.380917 7.444970 6.658291 5.661682 6.429071 6.336842 5.582090 4.726952 6.655068 0.000000 5.759614 2.941429 4.368290 5.376081 4.556538 2.907933 5.212324 3.453718 2.178624 5.372893 6.369879 5.304920 3.971844 1.094423 5.079845 6.186921 3.469343 2.196012 7.390073 6.496795 7.451982 5.662314 6.674238 6.439871 5.572770 6.337101 6.663283 4.721323 5.066091 0.000000 5.329174 2.724795 3.517294 2.757393 4.498750 3.117102 4.648667 4.798146 4.108418 2.177370 5.841500 4.859844 5.989865 4.838078 1.096450 3.435168 6.503378 6.010141 6.961116 6.162460 7.107236 2.178693 3.918465 3.443486 2.504356 3.744073 6.080041 4.276199 6.693657 4.779729 0.000000 2.725349 5.335940 3.517790 2.755404 3.122259 4.506957 4.639937 4.122146 4.812000 2.177695 4.836086 5.839547 4.855083 6.006740 3.435364 1.096497 6.029694 6.522810 6.136254 6.952963 7.088677 3.918456 2.178339 3.443275 3.742018 2.498283 4.243104 6.088440 4.795620 6.709611 4.340719 0.000000 5.254565 6.298692 5.875579 7.001858 4.775654 5.372035 6.773297 3.417161 3.899860 6.814605 7.194984 7.600514 2.176818 3.450856 7.167946 6.742472 1.095447 2.179057 8.311700 8.664471 8.990963 7.436601 7.026969 7.370641 7.790324 7.504784 6.871208 7.609262 2.534709 4.364551 7.516083 6.779920 0.000000 6.298642 5.254835 5.875650 7.001098 5.372192 4.775681 6.774432 3.899987 3.417175 6.815463 7.608064 7.190435 3.450958 2.176780 6.732099 7.181303 2.179077 1.095450 8.672129 8.309079 8.993988 7.019060 7.451306 7.375250 7.497648 7.794204 7.619954 6.861651 4.364502 2.534899 6.759521 7.536528 2.491836 0.000000 4.767908 6.621826 4.752674 5.361427 4.977239 5.946965 3.446981 6.056439 6.547293 6.765676 2.172403 3.916582 6.899236 7.756321 7.898410 7.185505 8.042336 8.419975 1.095885 3.434664 2.179316 9.186846 8.580988 9.493375 5.561171 4.805906 2.493379 5.010846 6.859277 8.316247 7.894440 6.573483 8.815240 9.412050 0.000000 6.615996 4.777784 4.754348 5.369205 5.942918 4.980494 3.446933 6.541193 6.054410 6.778359 3.916311 2.172457 7.746772 6.897068 7.210886 7.903189 8.410696 8.036358 3.434652 1.095870 2.179266 8.607877 9.196026 9.512487 4.820643 5.561533 5.010534 2.492840 8.304953 6.860110 6.606668 7.890159 9.401047 8.809388 4.344804 0.000000 6.495215 6.504181 5.496756 6.121611 6.260486 6.264862 3.944922 7.121529 7.124141 7.639207 3.446082 3.446318 8.149740 8.154601 8.457058 8.445741 9.052833 9.055054 2.182194 2.182199 1.095738 9.854382 9.844568 10.484474 5.881238 5.873351 4.344938 4.344812 8.403077 8.411077 8.121703 8.101123 9.928607 9.932112 2.515757 2.515767 0.000000 6.658696 4.840764 5.530028 4.733359 6.008970 5.061895 6.895071 6.032450 5.501538 3.451657 7.973039 7.289839 6.852116 5.875209 2.176108 3.917876 7.149414 6.705249 9.212101 8.629001 9.511988 1.095940 3.438814 2.180146 4.795969 5.544476 7.981931 6.720996 7.473701 5.827946 2.505010 5.014366 7.968726 7.261729 10.067714 9.100746 10.551148 0.000000 4.830451 6.671619 5.530177 4.732003 5.059713 6.019430 6.888966 5.509168 6.045822 3.451740 7.267368 7.977220 5.884456 6.871021 3.917945 2.176151 6.720823 7.169099 8.604582 9.210772 9.497847 3.438744 1.095952 2.180054 5.544490 4.790694 6.687088 7.998733 5.832414 7.494731 5.014387 2.504678 7.277514 7.991161 9.067208 10.072378 10.535018 4.347143 0.000000 6.472205 6.486779 6.308339 5.468377 6.234919 6.243060 7.785382 6.333976 6.338215 3.945721 8.548383 8.562680 6.809345 6.817042 3.444506 3.444404 7.250919 7.254419 9.891836 9.904275 10.513945 2.182172 2.182174 1.095924 5.946175 5.943237 8.229778 8.256978 7.106324 7.119246 4.349552 4.349237 7.857602 7.863303 10.559811 10.580486 11.579428 2.514652 2.514461 0.000000 0.3183263 0.2067036 0.1661608 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= 262 263 263 263 263 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13877 LenP2D= 44473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.701334178970 -996.819977428660 -0.118643249691 -996.925324278205 -0.105346849545 -996.285912789908 0.639411488298 -997.009312296915 -0.723399507007 -997.060870296426 -0.051557999511 -997.061046899964 -0.000176603538 -997.061081012193 -0.000034112230 -997.061086917256 -0.000005905063 -997.060954317021 0.000132600236 -997.060954537908 -0.000000220888 -997.060954891954 -0.000000354046 -997.060955134328 -0.000000242374 -997.060955166634 -0.000000032306 -997.060955167846 -0.000000001212 -997.060955167981 -0.000000000135 -997.060955167962 0.000000000018 -997.060955167988 -0.000000000026 -997.060955168 18 9.932229088732e+02 -6.200445215317e+03 2.270320308899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85815265e-01 1.04195196e+00 1.45214840e-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 8 8 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 0.006063886 -0.009930339 -0.082666557 0.005706214 -0.032270502 0.076767945 -0.004961647 0.004068394 0.000602278 0.005934784 -0.018954389 -0.002639857 -0.008595405 0.012084290 0.081120280 -0.008294525 0.033985846 -0.074725745 -0.001430533 0.003495857 0.000416082 0.008125572 -0.012373376 0.004840830 0.008119582 -0.010619234 -0.008047486 0.009153487 -0.003255469 -0.000321454 -0.002602820 0.001080523 -0.011797518 -0.002650193 -0.002236553 0.011608818 -0.005636472 0.010360525 -0.010155822 -0.005687764 0.007229151 0.012598542 0.001303394 -0.000738128 0.006718725 0.001377801 0.001097295 -0.006656269 -0.002214568 0.005908676 -0.016198510 -0.002287990 0.001181961 0.017195179 0.005003113 0.000203643 -0.007718712 0.005043188 -0.001917995 0.007478968 0.010926782 -0.000114971 0.000013952 -0.005516387 -0.001132417 0.009274431 -0.005419138 0.001481622 -0.009250343 -0.010245954 -0.000482135 -0.000083623 -0.000801191 0.004976435 -0.000716226 -0.000887475 0.004575233 0.002031063 -0.000316988 0.000442607 0.000833686 -0.000226446 0.000649041 -0.000593505 0.000273476 -0.000023324 -0.002825813 0.000259158 -0.000808922 0.002706874 0.002315330 -0.001134970 0.002391496 0.002270032 -0.000438616 -0.002692007 -0.001611788 0.002826924 -0.000644539 -0.001621003 0.002538034 0.001390088 0.002256678 0.000342505 -0.003922647 0.002236035 -0.000752830 0.003871559 0.005386448 -0.000165244 -0.000017279 -0.002602806 -0.000925187 0.004058182 -0.002604173 0.000225659 -0.004165438 -0.005539695 -0.000479621 -0.000079628 0.082666557 0.016061491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.076817496587 -997.076875212375 -0.000057715788 -997.076872939913 0.000002272462 -997.076875897970 -0.000002958057 -997.076875940677 -0.000000042707 -997.076875980161 -0.000000039483 -997.076875981636 -0.000000001475 -997.076875981647 -0.000000000011 -997.076875981667 -0.000000000021 -997.076875982 9 9.919750788287e+02 -6.134227833363e+03 2.237984666192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773924 -18.773912 -10.003799 -10.003792 -9.942141 -9.941778 -9.941503 -9.940929 -9.940641 -9.939108 -9.939092 -9.926889 -9.911493 -9.910353 -9.906974 -9.906727 -9.906532 -9.903400 -9.903241 -9.902430 -9.902004 -9.901888 -9.898753 -9.898715 -0.970182 -0.965947 -0.822100 -0.787857 -0.773498 -0.758567 -0.718770 -0.710997 -0.688229 -0.674412 -0.668850 -0.654685 -0.619606 -0.603059 -0.574564 -0.551198 -0.541076 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2.484528 2.546394 2.649430 2.624877 2.622814 2.304408 2.810936 2.534886 2.880146 2.814278 2.936736 2.929729 2.840817 2.914256 2.902276 2.915823 2.862297 2.892017 2.964135 2.950890 3.004229 3.017419 3.018883 2.873165 2.941899 2.644211 2.658789 2.800055 2.720215 2.620386 2.655092 2.683252 2.978072 2.871253 2.747602 2.893534 2.904018 2.855735 2.758507 3.346961 2.927881 2.791989 2.880849 2.980845 3.019111 5.233012 5.328728 57.412457 57.407360 57.406021 57.410686 57.413106 57.402308 57.406667 57.406111 57.407942 57.414247 57.399164 57.399789 57.396696 57.394078 57.396894 57.384440 57.399325 57.395907 57.406107 57.385766 57.382767 57.385030 105.840390 105.838857 9.919750788287D+02 PT4756.200S 2018-01-15T17:29:36.000+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 O O 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 -0.143942 -0.143985 -0.088930 -0.668829 -0.089188 -0.089145 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0.00016 -0.02845 -0.00539 -0.01318 -0.00078 0.00090 0.03987 0.00025 -0.04842 -0.04103 0.00003 0.01589 -0.03077 0.00833 0.00010 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.13253 0.85911 0.97489 0.87747 1.04880 1.24964 1.06854 0.36679 0.39784 0.21121 1.13253 0.85911 0.97492 0.87729 1.04909 1.21738 1.10046 0.36688 0.36942 0.23931 1.17431 0.81368 0.71275 0.67434 0.87030 0.87044 0.85966 0.05089 0.05533 0.00894 1.17428 0.81403 0.72121 0.72610 0.88150 0.83196 0.95289 0.09078 0.12185 0.31808 1.17462 0.81352 0.78485 0.42284 0.72523 0.86341 0.87117 0.16922 0.18020 0.07259 1.17462 0.81352 0.78481 0.42274 0.72554 0.86077 0.87360 0.16985 0.13733 0.11714 1.17442 0.81386 0.75164 0.41857 0.86019 0.78380 0.92689 -0.18079 0.21895 -0.20919 1.17436 0.81369 0.75583 0.47267 0.79865 0.88990 0.92255 0.15823 -0.01021 -0.25803 1.17435 0.81369 0.75581 0.47271 0.79875 0.88543 0.92695 0.15819 -0.02344 -0.24478 1.17440 0.81395 0.75376 0.40403 0.89361 0.77110 0.91722 -0.15561 0.21001 -0.26356 1.17437 0.81400 0.75073 0.56864 0.92471 0.75755 0.93639 0.03693 0.23570 0.19617 1.17437 0.81400 0.75072 0.56905 0.92436 0.75673 0.93729 0.03668 0.23466 0.19834 1.17439 0.81398 0.75574 0.56081 0.77182 0.87467 0.96167 0.17339 0.09115 0.20294 1.17439 0.81398 0.75573 0.56080 0.77187 0.87531 0.96102 0.17334 0.09346 0.20078 1.17439 0.81402 0.75239 0.56585 0.92218 0.75941 0.92986 0.05739 0.23848 0.18350 1.17439 0.81402 0.75244 0.56566 0.92261 0.75996 0.92883 0.05944 0.24028 0.17921 1.17445 0.81412 0.75980 0.53491 0.77929 0.89859 0.91352 0.20714 0.15522 -0.02619 1.17445 0.81412 0.75980 0.53489 0.77938 0.89108 0.92101 0.20740 0.11517 0.01362 1.17441 0.81411 0.75424 0.53508 0.91960 0.75483 0.93021 0.02662 0.24199 0.08965 1.17441 0.81411 0.75426 0.53486 0.91956 0.75570 0.92934 0.02690 0.24571 0.08515 1.17442 0.81415 0.75542 0.53870 0.93830 0.75522 0.90896 0.13961 0.24034 -0.02613 1.17442 0.81414 0.75488 0.52466 0.91888 0.75786 0.92734 0.03330 0.24631 0.08823 1.17442 0.81414 0.75488 0.52470 0.91869 0.75679 0.92865 0.03127 0.24167 0.09517 1.17442 0.81417 0.75498 0.53578 0.93468 0.75959 0.90775 0.14429 0.24207 -0.02792 0.51017 0.23845 0.51030 0.23846 0.51246 0.20615 0.51255 0.20655 0.51096 0.20939 0.51096 0.20940 0.51436 0.23012 0.51433 0.23047 0.51427 0.24500 0.51427 0.24497 0.51599 0.25739 0.51599 0.25741 0.51588 0.25493 0.51630 0.25888 0.51630 0.25885 0.51617 0.25709 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 O O 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 -0.186796 -0.186379 -0.090635 -0.632675 -0.077653 -0.079927 0.441669 0.282372 0.282341 0.481095 -0.395188 -0.396203 -0.380557 -0.380666 -0.397476 -0.396824 -0.210855 -0.210906 -0.240759 -0.240002 -0.238997 -0.240022 -0.240377 -0.239814 0.251376 0.251249 0.281385 0.280897 0.279653 0.279639 0.255521 0.255195 0.240725 0.240756 0.226627 0.226603 0.229198 0.224816 0.224853 0.226739 0.00000 -3.98846702e-01 1.19379789e+00 1.64749413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0138 3.0343 0.4188 3.2265 -123.7137 -127.8723 -137.8580 -8.2854 -1.1588 1.5493 6.1010 1.9424 -8.0434 -8.2854 -1.1588 1.5493 32.9592 92.7997 -0.3064 -41.5919 -10.9730 -2.3455 -3.2634 7.9376 10.0541 -5.5067 -4806.4319 -2912.8866 -1447.7908 -29.0093 -6.2245 -302.3358 -130.3436 -17.3815 -84.5745 -1410.6624 -1011.2014 -678.0489 -56.9634 -33.9146 -38.3925 0 -997.076876 9.902E-9 7.881E-5 4.5359437,1.4440973,-5.980041,-6.1600066,-0.8615614,1.1518612 C01 [X(C22H16O2)] -0.3988467 1.1937979 0.1647494 @ 0.000012032 0.000004849 0.000046593 -0.000020144 -0.000005983 -0.000056782 0.000142125 -0.000399387 -0.000063694 0.000133595 0.000245147 0.000024054 -0.000046442 0.000031038 -0.000177764 0.000015714 -0.000002246 0.000183472 -0.000034160 0.000172483 0.000068425 -0.000030692 0.000016874 0.000349317 -0.000045309 0.000104483 -0.000337052 -0.000046273 -0.000017233 0.000007255 -0.000029401 -0.000044840 -0.000025511 -0.000054549 -0.000041181 -0.000006687 0.000083100 -0.000081679 -0.000103814 0.000079739 -0.000106834 0.000071023 0.000019448 -0.000001257 -0.000037806 0.000008428 -0.000020030 0.000022058 -0.000059526 0.000067246 0.000087279 -0.000054529 0.000092857 -0.000070900 0.000019158 0.000033748 0.000019083 0.000027942 0.000036242 -0.000011932 0.000047431 -0.000027420 0.000002725 -0.000021754 -0.000010755 0.000021919 -0.000011120 -0.000006527 -0.000021563 -0.000008726 -0.000000399 0.000001154 -0.000038643 -0.000026556 0.000002677 -0.000037451 -0.000033858 -0.000009153 0.000003885 -0.000003048 0.000004675 -0.000001698 0.000003903 0.000003196 -0.000031312 0.000035511 -0.000002952 -0.000037533 0.000036036 0.000009034 0.000016713 -0.000010241 0.000024829 0.000012678 -0.000008525 -0.000018961 0.000007759 -0.000001102 -0.000052943 0.000005586 -0.000014068 0.000044248 0.000003329 -0.000007984 -0.000024281 0.000000111 -0.000009423 0.000028349 0.000024345 -0.000004273 0.000003512 -0.000011757 0.000002178 0.000019139 -0.000007281 0.000004933 -0.000020680 -0.000034817 -0.000002681 -0.000001539 296.2341999999998 AuxInfo=1/0/N:24,21,22,23,19,20,17,18,15,16,11,12,13,14,4,10,7,8,9,5,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s5;s6s8;s4;s7;s7;s8;s9;s10;s10;s13;s14s17;s11;s12;s19s20;s15;s16;s22s23;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241629 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,21,22,23,19,20,17,18,15,16,11,12,13,14,4,10,7,8,9,5,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s5;s6s8;s4;s7;s7;s8;s9;s10;s10;s13;s14s17;s11;s12;s19s20;s15;s16;s22s23;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27111.inp" -scrdir="/scratch/" chk=000241629-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 000241629 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 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000487 0.000093 0.048311 0.017053 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.319096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1907.1911889142 272 640 272 82 82 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 40 40 40 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 0 296.2341999999998 AuxInfo=1/0/N:24,21,22,23,19,20,17,18,15,16,11,12,13,14,4,10,7,8,9,5,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s5;s6s8;s4;s7;s7;s8;s9;s10;s10;s13;s14s17;s11;s12;s19s20;s15;s16;s22s23;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.840340 0.000000 2.509458 2.509122 0.000000 3.095101 3.091601 1.576701 0.000000 1.259661 3.652875 1.555643 2.590377 0.000000 3.652974 1.259702 1.555494 2.588672 2.428974 0.000000 3.204194 3.207651 1.553662 2.537993 2.567314 2.569319 0.000000 2.448593 3.585681 2.471898 3.666020 1.489548 2.379413 3.512589 0.000000 3.585752 2.448680 2.471944 3.665243 2.379563 1.489521 3.513709 1.417574 0.000000 3.541017 3.544703 2.615481 1.522695 3.101498 3.104151 3.936343 3.846646 3.847643 0.000000 3.060634 4.608227 2.581819 3.353103 2.961938 3.837638 1.419743 4.104255 4.508040 4.736583 0.000000 4.604540 3.067581 2.583514 3.360127 3.834648 2.964096 1.419779 4.503203 4.102088 4.746751 2.444093 0.000000 3.113581 4.860350 3.852842 4.973289 2.616951 3.719849 4.786528 1.410074 2.463169 4.966563 5.157441 5.794829 0.000000 4.860425 3.113840 3.852950 4.972075 3.720056 2.617024 4.788337 2.463289 1.410137 4.967977 5.801718 5.155116 2.877521 0.000000 4.794770 3.350705 3.471777 2.558463 4.135842 3.347609 4.792235 4.506457 4.106459 1.419823 5.823825 5.298392 5.592871 4.927972 0.000000 3.345402 4.802719 3.471904 2.557007 3.347185 4.143239 4.787291 4.112921 4.515912 1.419862 5.279779 5.828146 4.935390 5.604880 2.441715 0.000000 4.502343 5.211973 4.838229 5.989883 3.851997 4.277377 5.771519 2.418181 2.804605 5.866439 6.304117 6.568770 1.412999 2.468556 6.211986 5.937200 0.000000 5.211938 4.502528 4.838282 5.989372 4.277531 3.851977 5.772293 2.804730 2.418166 5.866995 6.575445 6.299429 2.468652 1.412934 5.926762 6.224296 1.423980 0.000000 4.389335 5.580632 3.883074 4.562733 4.348382 4.986609 2.458881 5.388985 5.702797 6.020553 1.412445 2.820730 6.374333 6.906537 7.054186 6.609214 7.456961 7.687961 0.000000 5.574519 4.398191 3.884239 4.567923 4.982721 4.351806 2.458856 5.698116 5.388427 6.028608 2.820475 1.412619 6.899200 6.374342 6.628076 7.054127 7.681616 7.453882 2.438758 0.000000 5.495543 5.503730 4.401157 5.072057 5.197977 5.202044 2.849185 6.078020 6.080403 6.581954 2.452528 2.452754 7.157093 7.161414 7.409750 7.399540 8.083143 8.085089 1.413051 1.413014 0.000000 5.654099 4.500439 4.724379 3.859532 5.103488 4.491332 6.130943 5.275714 4.939778 2.462375 7.107794 6.687633 6.124092 5.525889 1.412943 2.821962 6.598383 6.331597 8.384025 8.031797 8.800283 0.000000 4.489910 5.665935 4.724388 3.858503 4.487530 5.112400 6.126986 4.943404 5.285286 2.462365 6.668819 7.114974 5.529491 6.137659 2.822018 1.412834 6.340060 6.611120 8.012804 8.387065 8.791586 2.443927 0.000000 5.531932 5.544901 5.245008 4.372472 5.254651 5.262062 6.704485 5.471781 5.475520 2.849804 7.475287 7.488878 6.098144 6.104670 2.450709 2.450628 6.661239 6.664126 8.809681 8.821292 9.420457 1.414267 1.414291 0.000000 4.118492 2.875516 2.163009 1.105365 3.510896 2.822405 2.693676 4.461059 4.166044 2.174024 3.682229 3.038844 5.832599 5.371450 2.708265 3.417871 6.736721 6.544193 4.669734 4.182314 4.885313 4.095881 4.596390 4.871304 0.000000 2.885954 4.114336 2.163986 1.105309 2.829334 3.510323 2.690155 4.172039 4.463761 2.172711 3.026700 3.683512 5.378937 5.834925 3.418372 2.703550 6.550602 6.740971 4.170289 4.667887 4.877924 4.595678 4.091417 4.868554 1.786295 0.000000 2.296018 5.132233 2.779979 3.436417 2.625196 4.178888 2.181504 3.895695 4.620394 4.621208 1.094306 3.438497 4.782656 5.950036 5.862397 4.868156 6.060665 6.552272 2.173158 3.914702 3.440160 7.031754 6.226236 7.191569 4.039988 2.921241 0.000000 5.131395 2.303929 2.783699 3.449308 4.177358 2.626704 2.182139 4.614538 3.890816 4.640507 3.438884 1.094354 5.941633 4.775924 4.896892 5.877375 6.542509 6.051629 3.914998 2.172971 3.440134 6.256549 7.051015 7.217481 2.938107 4.046990 4.348050 0.000000 2.941333 5.759643 4.368395 5.378330 2.908036 4.556480 5.209696 2.178699 3.453706 5.370809 5.305456 6.362243 1.094420 3.971843 6.174352 5.084915 2.195925 3.469329 6.494101 7.380917 7.444970 6.658291 5.661682 6.429071 6.336843 5.582090 4.726953 6.655068 0.000000 5.759614 2.941429 4.368289 5.376081 4.556538 2.907933 5.212325 3.453718 2.178624 5.372893 6.369880 5.304920 3.971843 1.094423 5.079845 6.186921 3.469343 2.196012 7.390072 6.496795 7.451981 5.662315 6.674238 6.439871 5.572771 6.337101 6.663283 4.721323 5.066090 0.000000 5.329173 2.724795 3.517293 2.757393 4.498750 3.117102 4.648667 4.798145 4.108418 2.177369 5.841500 4.859844 5.989864 4.838078 1.096450 3.435168 6.503378 6.010141 6.961116 6.162461 7.107235 2.178693 3.918465 3.443485 2.504356 3.744073 6.080041 4.276198 6.693657 4.779729 0.000000 2.725348 5.335939 3.517789 2.755404 3.122259 4.506956 4.639937 4.122146 4.811999 2.177695 4.836086 5.839547 4.855083 6.006739 3.435363 1.096497 6.029694 6.522810 6.136253 6.952963 7.088676 3.918457 2.178339 3.443274 3.742018 2.498282 4.243104 6.088439 4.795620 6.709610 4.340719 0.000000 5.254565 6.298691 5.875579 7.001858 4.775653 5.372035 6.773297 3.417161 3.899859 6.814605 7.194984 7.600514 2.176817 3.450856 7.167946 6.742472 1.095447 2.179057 8.311700 8.664470 8.990962 7.436601 7.026969 7.370640 7.790324 7.504784 6.871208 7.609261 2.534709 4.364551 7.516083 6.779919 0.000000 6.298642 5.254835 5.875650 7.001098 5.372192 4.775681 6.774432 3.899987 3.417175 6.815463 7.608065 7.190436 3.450958 2.176780 6.732099 7.181303 2.179076 1.095450 8.672129 8.309080 8.993987 7.019061 7.451307 7.375250 7.497649 7.794204 7.619954 6.861652 4.364503 2.534899 6.759521 7.536527 2.491836 0.000000 4.767908 6.621827 4.752675 5.361428 4.977239 5.946965 3.446981 6.056439 6.547293 6.765676 2.172403 3.916582 6.899236 7.756321 7.898411 7.185506 8.042337 8.419976 1.095885 3.434663 2.179316 9.186846 8.580989 9.493375 5.561171 4.805907 2.493379 5.010847 6.859277 8.316247 7.894440 6.573484 8.815239 9.412051 0.000000 6.615995 4.777785 4.754348 5.369206 5.942918 4.980494 3.446933 6.541193 6.054410 6.778359 3.916311 2.172456 7.746773 6.897068 7.210887 7.903189 8.410697 8.036359 3.434652 1.095870 2.179266 8.607877 9.196027 9.512486 4.820643 5.561533 5.010534 2.492841 8.304953 6.860111 6.606668 7.890158 9.401047 8.809388 4.344803 0.000000 6.495215 6.504182 5.496757 6.121611 6.260486 6.264862 3.944922 7.121530 7.124142 7.639207 3.446082 3.446318 8.149741 8.154602 8.457058 8.445741 9.052834 9.055055 2.182194 2.182199 1.095739 9.854383 9.844568 10.484474 5.881238 5.873351 4.344938 4.344812 8.403077 8.411077 8.121703 8.101123 9.928607 9.932113 2.515757 2.515766 0.000000 6.658696 4.840764 5.530028 4.733359 6.008970 5.061896 6.895071 6.032450 5.501539 3.451657 7.973040 7.289839 6.852117 5.875209 2.176108 3.917876 7.149414 6.705249 9.212101 8.629002 9.511988 1.095940 3.438814 2.180146 4.795969 5.544476 7.981932 6.720996 7.473701 5.827946 2.505010 5.014366 7.968726 7.261730 10.067715 9.100746 10.551148 0.000000 4.830451 6.671619 5.530177 4.732002 5.059713 6.019430 6.888966 5.509167 6.045822 3.451741 7.267368 7.977220 5.884456 6.871021 3.917945 2.176151 6.720823 7.169099 8.604582 9.210772 9.497847 3.438744 1.095953 2.180054 5.544491 4.790694 6.687088 7.998733 5.832413 7.494731 5.014387 2.504678 7.277513 7.991161 9.067209 10.072378 10.535019 4.347143 0.000000 6.472204 6.486779 6.308339 5.468377 6.234919 6.243060 7.785382 6.333976 6.338215 3.945721 8.548383 8.562680 6.809345 6.817041 3.444506 3.444404 7.250919 7.254418 9.891836 9.904275 10.513944 2.182172 2.182173 1.095924 5.946176 5.943236 8.229777 8.256977 7.106323 7.119246 4.349552 4.349237 7.857601 7.863302 10.559811 10.580486 11.579428 2.514652 2.514461 0.000000 C22H16O2 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 0 296.2341999999998 AuxInfo=1/0/N:24,21,22,23,19,20,17,18,15,16,11,12,13,14,4,10,7,8,9,5,6,3,1,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1,24.1/rA:40O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s5;s6s8;s4;s7;s7;s8;s9;s10;s10;s13;s14s17;s11;s12;s19s20;s15;s16;s22s23;s4;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3183263 0.2067036 0.1661608 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= 15576 NPrTT= 80752 LenC2= 13877 LenP2D= 44473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 265 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.730300370822 -996.833854560839 -0.103554190017 -996.916269310685 -0.082414749846 -996.391225964172 0.525043346513 -997.041586630684 -0.650360666512 -997.076697008944 -0.035110378261 -997.077135427581 -0.000438418636 -997.077158099800 -0.000022672220 -997.077167972021 -0.000009872221 -997.076860322717 0.000307649304 -997.076860604343 -0.000000281627 -997.076860894777 -0.000000290433 -997.076861223111 -0.000000328334 -997.076861290508 -0.000000067397 -997.076861291871 -0.000000001364 -997.076861292113 -0.000000000241 -997.076861292174 -0.000000000061 -997.076861292137 0.000000000037 -997.076861292 18 9.919751222104e+02 -6.134228133999e+03 2.237984961582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447734. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 6.43D+02 1.41D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.26D+02 4.15D+00. 120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 7.09D-01 7.97D-02. 120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 3.99D-04 1.61D-03. 100 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 6.06D-08 2.63D-05. 18 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 6.65D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.94D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 601 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.361 -32.168 194.446 0.164 0.583 228.242 454.612 -80.610 334.463 0.479 2.253 591.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5089.600S 2018-01-15T17:51:11.000+01:00 -18.77391 -18.77390 -10.00379 -10.00378 -9.94215 -9.94177 -9.94150 -9.94091 -9.94063 -9.93910 -9.93909 -9.92689 -9.91150 -9.91036 -9.90698 -9.90673 -9.90653 -9.90340 -9.90325 -9.90243 -9.90200 -9.90189 -9.89875 -9.89871 -0.97018 -0.96594 -0.82209 -0.78786 -0.77350 -0.75856 -0.71877 -0.71099 -0.68823 -0.67441 -0.66885 -0.65468 -0.61960 -0.60306 -0.57456 -0.55120 -0.54108 -0.53854 -0.52468 -0.51575 -0.50749 -0.46990 -0.45533 -0.45186 -0.43907 -0.43296 -0.41937 -0.41406 -0.40682 -0.40555 -0.39978 -0.39601 -0.38925 -0.37761 -0.37576 -0.37217 -0.36301 -0.35974 -0.35093 -0.35022 -0.34819 -0.33309 -0.33026 -0.32517 -0.32212 -0.31369 -0.30875 -0.30144 -0.29179 -0.29089 -0.25875 -0.25810 -0.23428 -0.22644 -0.22409 -0.22137 -0.21141 -0.20875 -0.12444 -0.10451 -0.04523 -0.03881 -0.03378 -0.03115 -0.02471 -0.02211 0.08434 0.08585 0.09533 0.09671 0.09832 0.10149 0.10775 0.11178 0.12141 0.12688 0.13024 0.13122 0.13494 0.14003 0.14382 0.14621 0.14950 0.16349 0.16429 0.17666 0.18262 0.18304 0.18797 0.19024 0.19452 0.20350 0.20770 0.21897 0.22102 0.23056 0.23069 0.23609 0.24586 0.26005 0.26470 0.26903 0.27574 0.27743 0.28070 0.28742 0.28794 0.29802 0.30330 0.30959 0.31469 0.31551 0.32063 0.32448 0.33209 0.33312 0.34045 0.34454 0.34473 0.34666 0.35255 0.35894 0.36051 0.36277 0.37084 0.37331 0.37664 0.37849 0.38737 0.38794 0.39618 0.40005 0.40542 0.40681 0.41591 0.42123 0.42456 0.42521 0.43111 0.44096 0.44305 0.45013 0.45623 0.46368 0.46533 0.47552 0.49178 0.49295 0.49772 0.50747 0.52488 0.52716 0.53061 0.55060 0.56521 0.56673 0.58941 0.59101 0.59354 0.59658 0.59916 0.61271 0.61794 0.62613 0.63247 0.63793 0.64982 0.65996 0.66760 0.67400 0.68598 0.70213 0.70936 0.73098 0.73625 0.74327 0.76579 0.78184 0.80105 0.82343 0.83218 0.83311 0.84399 0.85348 0.89902 0.90148 0.91488 0.91735 0.92063 0.93522 0.95581 0.97311 0.97666 0.98028 0.98190 0.98757 1.01558 1.04036 1.06385 1.06846 1.09435 1.09711 1.10956 1.12823 1.15087 1.15694 1.15960 1.19977 1.21626 1.23127 1.23477 1.24637 1.26528 1.28284 1.31835 1.34438 1.36797 1.41045 1.42172 1.44520 1.51238 1.52262 1.73827 1.80332 22.25633 22.34234 22.38014 22.48727 22.54064 22.54932 22.55830 22.56260 22.56640 22.59133 22.61931 22.64103 22.65834 22.67589 22.69077 22.69345 22.69622 22.70359 22.74114 22.77135 22.78513 22.79021 41.55996 41.58874 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 O O 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 -0.186919 -0.186483 -0.091434 -0.632412 -0.077161 -0.079584 0.441780 0.282146 0.282318 0.480917 -0.395264 -0.396058 -0.380462 -0.380657 -0.397355 -0.396756 -0.210878 -0.210896 -0.240743 -0.239975 -0.239018 -0.240021 -0.240354 -0.239863 0.251355 0.251252 0.281391 0.280883 0.279636 0.279657 0.255480 0.255166 0.240736 0.240751 0.226606 0.226590 0.229212 0.224809 0.224833 0.226776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.186919 -0.186483 -0.091434 -0.129805 -0.077161 -0.079584 0.441780 0.282146 0.282318 0.480917 -0.113873 -0.115175 -0.100825 -0.101000 -0.141874 -0.141591 0.029858 0.029855 -0.014137 -0.013385 -0.009806 -0.015211 -0.015521 -0.013087 0.00000 -3.34482072e-01 1.22444040e+00 -7.53242376e-03 2.70361349e+02 -3.21678608e+01 1.94446460e+02 1.63727353e-01 5.83219263e-01 2.28241922e+02 -9.5188 -4.9278 -0.0004 0.0003 0.0005 0.4725 14.1633 21.4323 30.3993 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6301 21.4269 30.3441 48.4274 67.8448 103.5028 106.6136 148.5952 165.2479 166.5922 188.6276 229.7638 239.3665 245.3627 296.2748 328.2632 337.1175 389.1538 403.0512 405.3397 425.8900 447.6575 479.3742 519.6714 526.3685 533.7469 567.6256 600.7803 615.0165 617.5374 659.4290 677.1143 689.3784 700.6073 706.2277 709.1921 753.5299 770.6485 784.0505 785.5029 812.1997 822.7919 857.6889 863.6672 873.7894 907.5729 913.4249 931.9688 936.3303 956.5379 980.3167 985.5436 989.3166 990.4859 991.6193 995.8435 1000.5615 1012.1339 1012.3720 1014.6874 1028.0837 1033.2410 1082.8127 1085.8617 1097.9740 1102.9385 1167.3374 1172.0897 1175.1402 1177.0414 1184.4677 1191.2980 1205.7286 1216.5047 1228.5487 1249.7193 1282.5663 1314.3424 1331.2107 1334.2821 1373.4418 1381.4236 1409.2437 1434.3371 1441.5644 1453.4017 1454.7754 1459.6144 1481.5752 1483.7394 1585.1940 1586.7933 1591.0411 1601.2338 1605.3406 1613.0509 1622.2669 1645.2238 3007.1295 3070.3979 3120.6680 3124.8514 3126.2485 3135.5301 3137.1325 3137.5626 3146.8554 3150.3391 3151.3485 3158.5220 3162.5349 3163.1565 3167.0400 3172.3144 3.8369 6.0171 4.3139 5.6855 4.1461 4.1084 6.0284 8.6129 8.0495 4.4889 5.2944 4.6493 6.0756 7.3879 5.5939 10.6984 1.9854 4.1095 2.8949 2.8376 3.5457 4.3286 3.7656 5.0845 7.5388 6.9700 4.9948 5.2513 6.3933 6.2886 4.6533 6.1415 5.9353 3.7382 1.9661 1.7719 1.8600 1.8634 1.5353 3.6966 3.4454 3.8971 1.2436 1.2421 3.9713 2.2691 2.0387 1.5881 1.5575 3.7349 1.3834 1.5591 6.0246 5.6522 1.3724 1.3366 1.3234 2.0904 1.3645 2.5836 2.2402 2.3416 2.2200 1.6819 1.5907 4.3029 1.5546 1.0534 1.0518 1.9805 2.0323 1.1361 1.1333 2.6612 1.3279 3.6172 1.6383 1.4976 1.3711 1.2608 6.2570 7.4126 7.8912 2.2623 2.1749 2.5476 2.1856 1.2140 2.0568 2.2586 7.3685 6.4140 6.0147 7.6406 5.8524 6.0284 9.2396 12.3348 1.0593 1.1037 1.0845 1.0848 1.0877 1.0889 1.0864 1.0924 1.0965 1.0929 1.0902 1.0948 1.1016 1.0956 1.1008 1.1003 0.0004 0.0016 0.0023 0.0079 0.0112 0.0259 0.0404 0.1120 0.1295 0.0734 0.1110 0.1446 0.2051 0.2621 0.2893 0.6792 0.1329 0.3667 0.2771 0.2747 0.3789 0.5111 0.5098 0.8090 1.2306 1.1699 0.9482 1.1167 1.4248 1.4130 1.1922 1.6590 1.6619 1.0811 0.5778 0.5251 0.6223 0.6520 0.5561 1.3438 1.3391 1.5544 0.5390 0.5459 1.7865 1.1012 1.0022 0.8127 0.8045 2.0134 0.7833 0.8922 3.4741 3.2671 0.7951 0.7810 0.7806 1.2617 0.8240 1.5672 1.3950 1.4729 1.5336 1.1684 1.1299 3.0840 1.2482 0.8527 0.8558 1.6166 1.6799 0.9500 0.9707 2.3204 1.1809 3.3284 1.5878 1.5243 1.4316 1.3225 6.9540 8.3344 9.2334 2.7422 2.6629 3.1707 2.7253 1.5239 2.6601 2.9295 10.9092 9.5153 8.9708 11.5422 8.8863 9.2416 14.3268 19.6713 5.6436 6.1307 6.2224 6.2411 6.2636 6.3074 6.2997 6.3358 6.3978 6.3906 6.3790 6.4352 6.4915 6.4585 6.5054 6.5243 0.0036 3.3530 0.1134 0.9303 0.1425 0.1150 2.7104 0.1030 7.6181 1.0449 0.0656 0.3354 1.6381 0.1983 0.1205 10.7737 0.6009 0.0658 0.0065 0.0223 1.0213 0.0070 0.8137 17.3651 1.2996 7.3372 51.2937 12.8095 0.0021 0.0276 0.0012 1.4689 0.1231 13.5051 29.1968 76.5287 0.4291 76.1614 75.4488 0.0028 2.1012 0.0012 1.0061 0.0209 20.5623 2.3547 1.4431 14.8675 3.8269 20.0152 0.7721 2.1921 0.6375 0.1303 0.0033 0.9434 0.6265 0.3931 0.0040 1.0252 10.5925 16.5171 0.3176 21.3818 1.2895 6.2856 7.7023 0.0014 0.1235 19.0062 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