Gaussian 09 GINC-KIMIK2068 CBGUSER 000219788 EM64L-G09RevD.01 27-Nov-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 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15496.inp" -scrdir="/scratch/" chk=000219788.chk nprocshared=4 mem=3GB #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 000219788 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 16 16 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 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 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 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 (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 1 1 2 2 3 3 3 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 14 14 3 35 4 36 4 5 6 7 8 9 15 16 10 17 18 11 19 20 12 21 22 13 23 24 13 25 26 14 27 28 14 29 30 31 32 33 34 1.4468 0.9761 1.4469 0.9761 1.5773 1.5402 1.5402 1.5402 1.5402 1.5316 1.1065 1.1115 1.5317 1.1115 1.1065 1.5317 1.1065 1.1115 1.5317 1.1115 1.1065 1.5332 1.1068 1.107 1.5332 1.107 1.1068 1.5332 1.1068 1.107 1.5332 1.107 1.1068 1.1077 1.1053 1.1077 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 15 3 3 3 10 10 17 4 4 4 11 11 19 4 4 4 12 12 21 5 5 5 13 13 23 6 6 6 13 13 25 7 7 7 14 14 27 8 8 8 14 14 29 9 9 9 10 10 31 11 11 11 12 12 33 1 2 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 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 35 36 4 5 6 5 6 6 3 7 8 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 10 31 32 31 32 32 12 33 34 33 34 34 110.1142 110.1147 102.0552 109.7786 109.7809 111.5641 111.5667 111.6747 102.0538 109.7795 109.7784 111.5655 111.5692 111.6736 113.0707 109.7593 107.8231 109.4439 110.1878 106.3261 113.0693 107.8226 109.7613 110.1869 109.4446 106.3262 113.0694 109.7605 107.8223 109.4426 110.1853 106.3311 113.069 107.8245 109.7592 110.1832 109.4429 106.3327 111.5415 110.006 109.4402 110.0338 109.8978 105.7574 111.5404 109.4406 110.0061 109.8992 110.0336 105.7568 111.5407 110.0057 109.4396 110.034 109.8993 105.7574 111.5402 109.4392 110.0068 109.899 110.0342 105.7573 110.7808 109.7159 110.2014 109.7159 110.2027 106.1168 110.7811 109.7156 110.2019 109.7154 110.2019 106.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 35 35 35 36 36 36 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 5 6 3 7 8 2 7 8 2 7 8 2 7 8 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 179.9783 -61.5849 61.5377 179.9908 -61.5712 61.5489 179.9917 62.8319 -62.8481 62.8328 -54.327 179.993 -62.8456 179.9946 54.3146 72.0499 -50.4611 -165.8805 -175.569 61.92 -53.4993 -49.9502 -172.4613 72.1194 -72.0469 165.8858 50.4655 175.5692 53.502 -61.9183 49.9519 -72.1153 172.4644 72.0422 -50.4672 -165.8927 -175.577 61.9136 -53.5119 -49.9547 -172.4641 72.1104 -72.0421 165.8943 50.4663 175.5756 53.512 -61.916 49.9554 -72.1082 172.4638 53.6169 -68.7728 175.4433 176.3035 53.9138 -61.8701 -67.1184 170.4919 54.7079 -53.6201 -175.4478 68.7686 67.113 -54.7147 -170.4983 -176.3089 61.8634 -53.9202 53.6196 -68.7696 175.4469 176.3059 53.9168 -61.8668 -67.1121 170.4988 54.7152 -53.6211 -175.4473 68.7688 67.1115 -54.7148 -170.4986 -176.3056 61.8681 -53.9157 -56.1845 65.1003 -178.4076 66.1892 -172.526 -56.0339 -177.746 -56.4612 60.0309 56.1863 -65.0985 178.4086 177.7485 56.4636 -60.0292 -66.1866 172.5285 56.0357 -56.185 65.0992 -178.4075 66.1879 -172.5279 -56.0346 -177.7462 -56.462 60.0313 56.1856 -65.0987 178.4081 177.7457 56.4614 -60.0318 -66.1886 172.5272 56.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7857 LenP2D= 26528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00448 0.00469 0.00501 0.00501 0.00597 0.00610 0.01071 0.01072 0.01814 0.01814 0.02004 0.02080 0.03570 0.03587 0.03820 0.03820 0.03967 0.03985 0.04146 0.04331 0.04727 0.04727 0.04822 0.04827 0.04945 0.04984 0.05406 0.05406 0.05766 0.05789 0.06211 0.06211 0.06650 0.06651 0.07292 0.07883 0.07886 0.07888 0.08198 0.08200 0.08204 0.08247 0.08346 0.08346 0.08353 0.08399 0.08506 0.08506 0.08535 0.09368 0.12024 0.12024 0.12195 0.12402 0.13969 0.13969 0.15155 0.15826 0.16000 0.16168 0.16925 0.16926 0.20538 0.20546 0.24232 0.27158 0.27434 0.27436 0.27762 0.27945 0.27946 0.28860 0.28862 0.28864 0.29076 0.29271 0.29340 0.32319 0.32438 0.32439 0.32441 0.32842 0.32845 0.32887 0.32920 0.32920 0.32921 0.32937 0.32938 0.32938 0.32948 0.32969 0.32969 0.32970 0.33098 0.33108 0.33263 0.35804 0.38660 0.51426 0.52144 RFO step: Lambda=-6.34763390D-07. 1 2 0.00088291 0.00000053 0.00000043 0.00000027 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.81853 1.87070 2.81853 1.87070 2.97901 2.93640 2.93637 2.93636 2.93641 2.92703 2.08785 2.08976 2.92700 2.08981 2.08776 2.92700 2.08777 2.08980 2.92703 2.08976 2.08785 2.91876 2.10180 2.09164 2.91871 2.09171 2.10187 2.91871 2.10187 2.09171 2.91876 2.09164 2.10180 2.09605 2.09243 2.09605 2.09243 1.88398 1.88398 1.80848 1.91659 1.91668 1.94913 1.94903 1.92095 1.80848 1.91668 1.91659 1.94897 1.94918 1.92095 1.97639 1.90571 1.88210 1.90378 1.91480 1.87857 1.97653 1.88164 1.90564 1.91484 1.90392 1.87878 1.97652 1.90562 1.88164 1.90393 1.91485 1.87877 1.97639 1.88210 1.90573 1.91479 1.90376 1.87857 1.94944 1.92233 1.90526 1.90614 1.93084 1.84715 1.95009 1.90502 1.92226 1.93056 1.90622 1.84696 1.95008 1.92226 1.90502 1.90623 1.93056 1.84698 1.94945 1.90526 1.92233 1.93085 1.90613 1.84713 1.92105 1.90629 1.93008 1.90661 1.92982 1.86905 1.92105 1.90661 1.92982 1.90629 1.93008 1.86905 -3.13959 -1.05527 1.05935 3.13923 -1.05977 1.05485 -3.14130 1.07996 -1.07940 1.08000 -0.98192 -3.14128 -1.07936 -3.14128 0.98254 1.21387 -0.91092 -2.94729 -3.07331 1.08509 -0.95128 -0.89818 -3.02297 1.22384 -1.21475 2.94659 0.91026 3.07242 0.95059 -1.08574 0.89724 -1.22460 3.02225 1.21474 -0.91029 -2.94660 -3.07247 1.08569 -0.95062 -0.89726 -3.02228 1.22459 -1.21390 2.94727 0.91089 3.07325 0.95123 -1.08515 0.89815 -1.22386 3.02294 0.96015 -1.16121 3.10100 3.08602 0.96466 -1.05631 -1.14342 3.01840 0.99743 -0.95852 -3.09928 1.16333 1.14458 -0.99618 -3.01676 -3.08450 1.05793 -0.96265 0.95856 -1.16329 3.09931 3.08453 0.96268 -1.05791 -1.14454 3.01679 0.99620 -0.96010 -3.10097 1.16126 1.14346 -0.99740 -3.01837 -3.08599 1.05633 -0.96463 -0.97649 1.11667 -3.11391 1.15420 -3.03583 -0.98322 -3.10266 -1.00950 1.04310 0.97583 -1.11713 3.11342 3.10194 1.00898 -1.04366 -1.15525 3.03497 0.98233 -0.97586 1.11711 -3.11344 1.15523 -3.03500 -0.98235 -3.10196 -1.00899 1.04365 0.97647 -1.11669 3.11389 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2.81944 1.87036 2.97920 2.93597 2.93591 2.93592 2.93596 2.92685 2.08786 2.08997 2.92680 2.09000 2.08780 2.92680 2.08779 2.09001 2.92685 2.08996 2.08788 2.91874 2.10174 2.09174 2.91868 2.09181 2.10181 2.91869 2.10181 2.09181 2.91874 2.09174 2.10175 2.09603 2.09250 2.09603 2.09250 1.88428 1.88428 1.80824 1.91616 1.91627 1.94957 1.94932 1.92123 1.80824 1.91625 1.91618 1.94943 1.94947 1.92123 1.97676 1.90562 1.88227 1.90403 1.91484 1.87775 1.97685 1.88184 1.90550 1.91492 1.90420 1.87796 1.97685 1.90551 1.88185 1.90416 1.91492 1.87798 1.97676 1.88226 1.90560 1.91484 1.90407 1.87774 1.94965 1.92233 1.90520 1.90610 1.93093 1.84693 1.95026 1.90494 1.92224 1.93064 1.90621 1.84681 1.95029 1.92221 1.90495 1.90620 1.93064 1.84681 1.94962 1.90519 1.92235 1.93094 1.90611 1.84693 1.92134 1.90623 1.93020 1.90656 1.92993 1.86860 1.92134 1.90656 1.92993 1.90623 1.93020 1.86860 -3.13923 -1.05474 1.05969 3.13890 -1.05992 1.05452 3.14077 1.07928 -1.08100 1.07931 -0.98217 3.14073 -1.08096 3.14074 0.98046 1.21402 -0.91128 -2.94672 -3.07345 1.08443 -0.95101 -0.89742 -3.02272 1.22502 -1.21480 2.94609 0.91070 3.07276 0.95046 -1.08494 0.89658 -1.22571 3.02208 1.21485 -0.91061 -2.94604 -3.07266 1.08507 -0.95036 -0.89654 -3.02200 1.22576 -1.21397 2.94678 0.91136 3.07356 0.95112 -1.08429 0.89746 -1.22497 3.02280 0.95922 -1.16223 3.10029 3.08541 0.96396 -1.05671 -1.14484 3.01690 0.99622 -0.95783 -3.09874 1.16411 1.14581 -0.99511 -3.01544 -3.08405 1.05822 -0.96211 0.95775 -1.16417 3.09869 3.08396 0.96204 -1.05828 -1.14589 3.01537 0.99505 -0.95930 -3.10034 1.16216 1.14476 -0.99629 -3.01697 -3.08549 1.05665 -0.96403 -0.97557 1.11767 -3.11341 1.15523 -3.03471 -0.98262 -3.10187 -1.00863 1.04347 0.97503 -1.11801 3.11304 3.10122 1.00817 -1.04396 -1.15614 3.03401 0.98187 -0.97500 1.11804 -3.11301 1.15614 -3.03400 -0.98186 -3.10121 -1.00817 1.04396 0.97559 -1.11765 3.11344 3.10187 1.00863 -1.04347 -1.15523 3.03472 0.98262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000034 0.003370 0.000883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.019656e-06 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 1 1 2 2 3 3 3 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 14 14 3 35 4 36 4 5 6 7 8 9 15 16 10 17 18 11 19 20 12 21 22 13 23 24 13 25 26 14 27 28 14 29 30 31 32 33 34 1.4915 0.9899 1.4915 0.9899 1.5764 1.5539 1.5539 1.5539 1.5539 1.5489 1.1048 1.1059 1.5489 1.1059 1.1048 1.5489 1.1048 1.1059 1.5489 1.1059 1.1048 1.5445 1.1122 1.1068 1.5445 1.1069 1.1123 1.5445 1.1123 1.1069 1.5445 1.1068 1.1122 1.1092 1.1073 1.1092 1.1073 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 3 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 15 3 3 3 10 10 17 4 4 4 11 11 19 4 4 4 12 12 21 5 5 5 13 13 23 6 6 6 13 13 25 7 7 7 14 14 27 8 8 8 14 14 29 9 9 9 10 10 31 11 11 11 12 12 33 1 2 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 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 35 36 4 5 6 5 6 6 3 7 8 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 10 31 32 31 32 32 12 33 34 33 34 34 107.9443 107.9443 103.6185 109.8123 109.8179 111.6771 111.6709 110.0623 103.6185 109.8179 109.8123 111.668 111.6799 110.0624 113.2386 109.1892 107.8366 109.0783 109.7099 107.6339 113.2468 107.8098 109.1852 109.7121 109.0864 107.6462 113.2465 109.1843 107.8101 109.0873 109.7126 107.6457 113.239 107.8364 109.1901 109.7095 109.0774 107.6341 111.6945 110.1414 109.1636 109.2139 110.6291 105.8336 111.7319 109.1494 110.1373 110.6131 109.2182 105.8233 111.7313 110.1372 109.1495 109.2188 110.6128 105.8239 111.6951 109.1636 110.1414 110.6295 109.2134 105.833 110.0683 109.2222 110.5855 109.2406 110.5703 107.0886 110.0682 109.2407 110.5703 109.2221 110.5855 107.0885 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 35 35 35 36 36 36 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 5 6 3 7 8 2 7 8 2 7 8 2 7 8 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 13 23 24 13 23 24 13 23 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 -179.8852 -60.4623 60.6964 179.8649 -60.7201 60.4386 180.0165 61.8773 -61.845 61.8795 -56.2597 180.018 -61.8428 180.0179 56.2956 69.5494 -52.1921 -168.8674 -176.0877 62.1709 -54.5045 -51.4621 -173.2036 70.121 -69.6003 168.8273 52.1542 176.037 54.4645 -62.2086 51.4079 -70.1645 173.1624 69.5993 -52.1556 -168.8277 -176.0397 62.2055 -54.4666 -51.409 -173.1638 70.1641 -69.5511 168.8661 52.1901 176.0843 54.5015 -62.1744 51.4604 -70.1223 173.2017 55.0124 -66.5325 177.6741 176.816 55.2711 -60.5223 -65.5132 172.9419 57.1485 -54.9189 -177.5755 66.654 65.5796 -57.077 -172.8475 -176.7287 60.6147 -55.1558 54.9215 -66.6516 177.5772 176.7306 55.1575 -60.6137 -65.5775 172.8494 57.0782 -55.0097 -177.6723 66.535 65.5157 -57.1469 -172.9396 -176.8141 60.5232 -55.2694 -55.9487 63.9804 -178.4141 66.1309 -173.94 -56.3345 -177.7694 -57.8403 59.7652 55.9111 -64.0068 178.3855 177.7283 57.8104 -59.7972 -66.1912 173.8909 56.2833 -55.9124 64.0055 -178.3868 66.1897 -173.8924 -56.2847 -177.729 -57.8111 59.7966 55.9475 -63.9816 178.413 177.769 57.8398 -59.7656 -66.1322 173.9386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.573220 0.000000 1.446826 2.352567 0.000000 2.352546 1.446883 1.577314 0.000000 2.444073 2.860719 1.540163 2.577939 0.000000 2.444132 2.860925 1.540193 2.578003 2.548831 0.000000 2.860758 2.444163 2.577992 1.540200 3.008639 3.943176 0.000000 2.861000 2.444141 2.578042 1.540193 3.943152 3.008659 2.548845 0.000000 3.094095 4.217934 2.562588 3.957054 1.531646 2.962867 4.469572 5.139081 0.000000 3.094109 4.218090 2.562598 3.957094 2.962869 1.531653 5.139050 4.469628 2.523760 0.000000 4.218060 3.094084 3.957106 2.562617 4.469539 5.139078 1.531666 2.962901 5.966009 6.477907 0.000000 4.218234 3.094057 3.957143 2.562612 5.139018 4.469607 2.962900 1.531676 6.477899 5.966095 2.523795 0.000000 3.694041 4.473397 2.987338 4.426440 2.533989 2.533976 5.350429 5.350437 1.533192 1.533191 6.775284 6.775294 0.000000 4.473601 3.694010 4.426526 2.987367 5.350431 5.350463 2.534008 2.534009 6.775345 6.775362 1.533210 1.533210 7.385671 0.000000 2.628948 3.315827 2.179190 2.831634 1.106549 3.500605 2.653924 4.251277 2.167663 3.952217 4.109069 5.273152 3.486913 5.161302 0.000000 3.374074 2.426394 2.157673 2.734416 1.111522 2.870019 3.229000 4.174593 2.180929 3.418953 4.492302 5.206989 2.847196 5.482307 1.775223 0.000000 3.374142 2.426671 2.157706 2.734513 2.869990 1.111541 4.174727 3.228965 3.418890 2.180938 5.207158 4.492345 2.847130 5.482388 3.877938 2.746915 0.000000 2.629080 3.316093 2.179235 2.831722 3.500608 1.106538 4.251284 2.654002 3.952236 2.167669 5.273219 4.109208 3.486902 5.161352 4.327399 3.877945 1.775232 0.000000 3.315777 2.629094 2.831658 2.179235 2.653907 4.251294 1.106543 3.500627 4.109048 5.273145 2.167659 3.952252 5.161262 3.486920 2.078469 2.715573 4.388855 4.800745 0.000000 2.426538 3.374189 2.734570 2.157705 3.229194 4.174704 1.111535 2.869947 4.492586 5.207183 2.180925 3.418885 5.482533 2.847127 2.715775 3.772806 4.666787 4.388725 1.775287 0.000000 2.426901 3.374176 2.734665 2.157712 4.174811 3.229143 2.869948 1.111515 5.207349 4.492603 3.418853 2.180891 5.482593 2.847081 4.388884 4.666773 3.772702 2.715689 3.877907 2.746778 0.000000 3.316127 2.629038 2.831721 2.179213 4.251225 2.653955 3.500619 1.106545 5.273158 4.109165 3.952253 2.167674 5.161259 3.486926 4.800700 4.388634 2.715457 2.078675 4.327420 3.877895 1.775293 0.000000 2.868260 4.912052 2.888220 4.344423 2.175084 3.396923 4.712429 5.386675 1.106833 2.822427 6.243980 6.762378 2.176796 6.964836 2.466655 3.093900 4.112087 4.200402 4.455464 4.466912 5.224166 5.604625 0.000000 4.083200 4.821231 3.509217 4.739555 2.167945 3.965448 5.058056 6.050535 1.106992 3.484513 6.509495 7.300018 2.175177 7.488479 2.509413 2.476853 4.244539 5.001506 4.476876 5.139029 6.188002 6.225796 1.765214 0.000000 4.083209 4.821494 3.509239 4.739627 3.965474 2.167954 6.050548 5.058093 3.484522 1.106988 7.300085 6.509594 2.175191 7.488514 5.001511 4.244655 2.476902 2.509383 6.225862 6.187839 5.138961 4.476972 3.830052 4.325464 0.000000 2.868229 4.912158 2.888186 4.344420 3.396869 2.175088 5.386520 4.712536 2.822400 1.106828 6.762276 6.244099 2.176790 6.964811 4.200302 4.112086 3.093917 2.466705 5.604436 5.223856 4.466994 4.455711 2.670992 3.830037 1.765201 0.000000 4.912087 2.868176 4.344391 2.888207 4.712295 5.386572 2.175094 3.396935 6.243829 6.762243 1.106828 2.822450 6.964609 2.176812 4.455419 4.466522 5.223870 5.604600 2.466662 3.093904 4.112034 4.200383 6.693865 6.695850 7.509373 7.207160 0.000000 4.821396 4.083203 4.739632 3.509257 5.058053 6.050564 2.167961 3.965497 6.509545 7.300073 1.107000 3.484565 7.488469 2.175217 4.476921 5.138745 6.187848 6.225889 2.509381 2.476880 4.244521 5.001541 6.696064 6.954089 8.189622 7.509357 1.765218 0.000000 4.821651 4.083169 4.739682 3.509250 6.050529 5.058088 3.965495 2.167965 7.300104 6.509626 3.484563 1.107000 7.488481 2.175214 6.225868 6.187679 5.138720 4.477026 5.001539 4.244550 2.476836 2.509399 7.509534 8.189596 6.954152 6.696223 3.830099 4.325525 0.000000 4.912250 2.868156 4.344435 2.888211 5.386451 4.712449 3.396936 2.175115 6.762180 6.243991 2.822458 1.106825 6.964627 2.176813 5.604440 5.223632 4.466658 4.455687 4.200387 4.112066 3.093882 2.466686 7.207204 7.509208 6.696075 6.694058 2.671050 3.830105 1.765214 0.000000 4.398689 4.270162 3.382566 4.582734 2.821937 2.821904 5.568745 5.568675 2.173373 2.173371 6.888919 6.888863 1.107699 7.566115 3.832475 2.685106 2.684999 3.832420 5.294896 5.906022 5.905997 5.294752 3.089486 2.487259 2.487293 3.089482 6.901079 7.651657 7.651570 6.901028 0.000000 4.494019 5.578420 4.001394 5.492196 3.492450 3.492454 6.364641 6.364681 2.177815 2.177832 7.821126 7.821163 1.105338 8.425234 4.323317 3.847903 3.847856 4.323335 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5.098204 3.980953 2.179411 7.354029 6.561641 3.500672 1.106848 7.558597 2.194394 6.265190 6.226990 5.199885 4.515805 5.014215 4.236885 2.493625 2.505437 7.550720 8.240922 6.995126 6.745805 3.828660 4.356842 0.000000 4.981153 2.859837 4.360792 2.901508 5.408491 4.745419 3.399288 2.196045 6.804892 6.293893 2.816192 1.112226 7.030609 2.180211 5.618860 5.252215 4.523435 4.486714 4.199793 4.094201 3.105517 2.489216 7.237725 7.550909 6.744690 6.738220 2.644915 3.828311 1.770286 0.000000 4.440166 4.341850 3.417869 4.618280 2.829754 2.830919 5.624212 5.625306 2.178063 2.178281 6.954880 6.955335 1.109182 7.650221 3.835573 2.670686 2.672810 3.836932 5.349461 5.970842 5.972750 5.351284 3.093011 2.510685 2.510531 3.093204 6.957222 7.707969 7.708766 6.956752 0.000000 4.525455 5.670961 4.049595 5.539308 3.522850 3.523097 6.427053 6.427546 2.194147 2.193932 7.897806 7.898007 1.107265 8.520733 4.348131 3.856722 3.857771 4.348075 6.205375 6.479651 6.481061 6.205933 2.502004 2.542891 2.542617 2.501510 8.110900 8.562975 8.563526 8.110196 1.782725 0.000000 4.341839 4.440170 4.618275 3.417868 5.624859 5.624652 2.830894 2.829778 6.954953 6.955244 2.178281 2.178062 7.650214 1.109182 5.350460 5.972326 5.971276 5.350274 3.836912 2.672768 2.670732 3.835593 6.956319 7.708187 7.708534 6.957623 3.093208 2.510531 2.510687 3.093006 7.970916 8.627291 0.000000 5.670954 4.525464 5.539307 4.049596 6.427252 6.427351 3.523086 3.522859 7.897756 7.898054 2.193932 2.194148 8.520735 1.107265 6.205379 6.480778 6.479959 6.205925 4.348084 3.857747 3.856749 4.348122 8.109907 8.563140 8.563363 8.111171 2.501526 2.542608 2.542899 2.501989 8.627301 9.575029 1.782725 0.000000 0.989930 4.416972 2.028381 3.289206 2.657759 2.659696 3.807627 3.808867 2.747654 2.750389 5.241849 5.243116 3.296709 5.550734 2.919822 3.688565 3.690015 2.922254 4.089951 3.332411 3.334709 4.091426 2.224753 3.748683 3.752385 2.229328 5.909954 5.793450 5.795917 5.910373 4.183522 3.900251 5.287386 6.657265 0.000000 4.416972 0.989930 3.289207 2.028382 3.809223 3.807273 2.659882 2.657576 5.243382 5.241589 2.750547 2.747513 5.550741 3.296719 4.091955 3.335156 3.331976 4.089418 2.922549 3.690155 3.688430 2.919525 5.910594 5.796339 5.793037 5.909732 2.229508 3.752582 3.748501 2.224592 5.287397 6.657272 4.183531 3.900265 5.232714 0.000000 1.4936544 0.4167047 0.3921784 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7837 LenP2D= 26413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.12D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.715574628553 -619.808186300991 -0.092611672438 -620.091710925288 -0.283524624296 -620.094145426018 -0.002434500730 -620.098136844408 -0.003991418390 -620.098195276529 -0.000058432121 -620.098200571080 -0.000005294551 -620.097883237104 0.000317333976 -620.097883845567 -0.000000608463 -620.097883833350 0.000000012216 -620.097883885056 -0.000000051706 -620.097883885815 -0.000000000759 -620.097883885955 -0.000000000140 -620.097883885943 0.000000000011 -620.097883886 14 6.173046423767e+02 -3.508136547061e+03 1.239347491283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45617058e-05 -3.98652486e-04 -1.71461421e-05 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 8 8 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 -0.008315844 -0.000434904 0.022552955 0.008322469 0.000435318 -0.022516506 -0.010113917 0.000170814 -0.005421527 0.010101017 -0.000175022 0.005396620 -0.004480680 0.006131429 -0.010811539 -0.004573533 -0.005716974 -0.011021379 0.004561965 0.005710320 0.011011348 0.004472261 -0.006111481 0.010794252 0.004333014 0.005150143 -0.001574010 0.004242545 -0.005034985 -0.001857876 -0.004241940 0.005031099 0.001861003 -0.004326089 -0.005145163 0.001584889 0.007891806 -0.000055005 -0.000273184 -0.007887923 0.000056662 0.000265960 0.000113134 -0.001793466 0.001030881 0.001698901 -0.000998293 0.002723049 0.001711715 0.000883604 0.002755833 0.000126582 0.001783524 0.001120344 -0.000128301 -0.001786476 -0.001112186 -0.001705747 -0.000877498 -0.002755142 -0.001687886 0.000993752 -0.002721655 -0.000109492 0.001789607 -0.001023944 0.001287111 -0.000877962 0.003164986 -0.000336432 0.000724641 0.000689940 -0.000342757 -0.000753742 0.000658646 0.001296740 0.000722393 0.003269336 -0.001296001 -0.000722322 -0.003267577 0.000344514 0.000746879 -0.000661065 0.000337732 -0.000718987 -0.000691398 -0.001287722 0.000877885 -0.003169819 -0.001779639 0.000035395 -0.000870690 0.001785090 -0.000030672 0.000672713 0.001778052 -0.000036037 0.000869364 -0.001780527 0.000029426 -0.000670682 0.010584706 -0.000128482 0.005061865 -0.010594925 0.000124582 -0.005063806 0.022552955 0.005125823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -620.102906739512 -620.102921892402 -0.000015152890 -620.102921144559 0.000000747842 -620.102922460878 -0.000001316319 -620.102922474914 -0.000000014036 -620.102922478055 -0.000000003142 -620.102922478097 -0.000000000041 -620.102922478115 -0.000000000019 -620.102922478 8 6.168328634879e+02 -3.487640800728e+03 1.229373800364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747496 -18.747496 -9.945744 -9.945695 -9.889098 -9.889095 -9.889050 -9.889046 -9.886123 -9.886123 -9.877843 -9.877835 -9.877789 -9.877780 -0.921306 -0.909879 -0.742265 -0.734948 -0.681042 -0.667521 -0.658814 -0.633946 -0.561212 -0.555212 -0.528720 -0.516128 -0.489518 -0.483281 -0.440179 -0.440069 -0.404217 -0.395353 -0.388661 -0.386774 -0.382231 -0.363438 -0.359299 -0.354421 -0.339071 -0.331780 -0.323717 -0.322906 -0.311257 -0.302728 -0.291228 -0.284490 -0.281652 -0.275087 -0.271395 -0.265340 -0.264222 -0.250423 -0.239514 -0.211150 -0.201279 0.031019 0.051321 0.097270 0.102732 0.103745 0.110924 0.112489 0.113546 0.116016 0.124018 0.125424 0.132053 0.134416 0.157341 0.159315 0.165540 0.167209 0.171644 0.180118 0.192203 0.192273 0.194440 0.199217 0.204220 0.210534 0.210641 0.213232 0.218556 0.224902 0.230616 0.237375 0.240342 0.243503 0.251730 0.253857 0.267795 0.282243 0.289622 0.307976 0.308159 0.316917 0.324821 0.338889 0.342807 0.358861 0.363697 0.372042 0.376401 0.381113 0.392558 0.393784 0.412003 0.428962 0.436948 0.442245 0.448925 0.477206 0.481862 0.490693 0.499976 0.512698 0.523830 0.539772 0.553089 0.562517 0.595210 0.602797 0.608576 0.676477 0.699560 0.700812 0.706990 0.741700 0.796307 0.814703 0.834595 0.856540 0.861728 0.877980 0.912864 0.956380 0.959193 0.960336 0.972485 0.988078 0.988628 1.007856 1.036088 1.042000 1.044191 1.059060 1.103635 1.117598 1.126361 1.133932 1.146207 1.163901 1.166460 1.172168 1.174441 1.180392 1.194781 1.219472 1.245589 1.271747 1.330782 1.336796 1.347651 1.386200 1.406974 1.444301 1.520531 1.530300 1.798277 1.815586 22.443644 22.546507 22.599771 22.609110 22.625519 22.663252 22.681404 22.681806 22.690606 22.711906 22.718528 22.730627 41.584614 41.590463 29.117556 29.117616 15.961467 15.958757 15.958003 15.958135 15.958021 15.958207 15.958351 15.958420 15.955462 15.956149 15.955647 15.956719 2.413192 2.558929 1.486152 1.342278 1.526048 1.365040 1.417835 1.500080 1.450474 1.307430 1.437657 1.438519 1.597334 1.308235 1.139064 1.039519 1.128768 1.017758 1.036781 0.978167 1.464503 1.201965 1.422930 1.216909 1.277296 1.120296 1.241855 1.296650 1.281546 1.177697 1.152497 1.956859 1.392650 1.269557 1.332671 1.317112 1.561148 1.481030 1.671321 2.234502 2.127664 1.515278 1.382305 1.459433 1.237230 1.103293 1.170924 1.313401 1.040883 1.087559 1.173770 1.238224 1.440923 1.252603 1.004754 0.954794 1.560410 1.233434 1.531532 1.515908 1.288121 1.239009 1.616271 1.510086 1.389583 1.207612 1.146204 1.274262 1.217977 1.325398 1.183394 1.565062 1.505524 1.154050 1.915287 1.564335 1.634522 1.295912 1.184352 1.806965 1.647435 1.639846 1.844095 1.425779 1.335652 1.812628 1.616764 1.140213 2.073004 1.673679 2.045637 1.322162 2.182964 2.641754 2.099069 2.207234 2.806860 2.423881 2.588146 2.278771 2.461099 1.851119 2.022019 2.499734 2.224601 2.181101 2.154442 2.148531 1.876968 2.053054 2.333577 1.527135 2.022210 1.663820 2.648004 2.711503 2.680530 2.215641 3.049387 2.670434 2.831486 3.123741 3.091249 2.998143 2.964684 2.954068 3.115225 2.885327 2.749660 3.190938 2.854881 3.054123 2.760558 2.609251 2.633821 2.613770 2.941111 2.759519 2.572765 2.733213 2.760451 2.748484 2.809196 2.827984 2.686699 2.793965 2.743205 2.821625 2.749808 3.018989 2.989488 2.886395 2.959280 3.235079 5.076517 5.282649 57.422366 57.419479 57.415388 57.412294 57.411507 57.400601 57.364460 57.368524 57.395404 57.389500 57.396453 57.391739 105.846062 105.841516 6.168328634879D+02 PT1131.900S 2017-11-27T18:21:17.000+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 O O 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 -0.479655 -0.479679 0.317926 0.317952 -0.508680 -0.508866 -0.508820 -0.508715 -0.440386 -0.440312 -0.440317 -0.440366 -0.385909 -0.385908 0.224572 0.237653 0.237660 0.224611 0.224600 0.237666 0.237620 0.224584 0.185097 0.209067 0.209077 0.185065 0.185088 0.209065 0.209070 0.185084 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85942 0.94022 0.94056 1.09026 1.35264 0.99346 0.33493 0.54596 0.29843 1.13234 0.85942 0.94022 0.94056 1.09025 1.35264 0.99345 0.33493 0.54596 0.29843 1.17453 0.81376 0.73762 0.56771 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0.51563 0.26179 0.50931 0.25269 0.50931 0.25271 0.51562 0.26180 0.51474 0.30435 0.51461 0.27698 0.51461 0.27706 0.51471 0.30416 0.51470 0.30415 0.51461 0.27707 0.51461 0.27698 0.51475 0.30436 0.51285 0.28880 0.51541 0.28165 0.51285 0.28880 0.51541 0.28165 0.48910 0.18365 0.48910 0.18365 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 O O 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 -0.488206 -0.488206 0.310204 0.310204 -0.501678 -0.501665 -0.501663 -0.501681 -0.432086 -0.432179 -0.432197 -0.432066 -0.382854 -0.382854 0.222613 0.237953 0.238023 0.222549 0.222576 0.237998 0.237978 0.222585 0.180905 0.208407 0.208334 0.181138 0.181149 0.208327 0.208414 0.180893 0.198349 0.202942 0.198349 0.202942 0.327252 0.327252 0.00000 1.92105373e-06 -1.26919218e-05 7.87325460e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -79.6805 -86.8151 -89.0016 -0.1054 4.0436 0.0345 5.4852 -1.6493 -3.8359 -0.1054 4.0436 0.0345 7.4827 8.0274 -0.3011 2.7243 2.4584 -0.3431 2.7950 2.7403 -0.0998 -0.1293 -3131.2006 -704.5892 -397.1742 6.1193 13.9167 6.9956 -2.4671 26.2927 -3.8162 -638.9507 -560.9918 -192.7814 -1.7685 -10.4860 0.9907 0 -620.1029225 5.896E-9 9.697E-5 4.0781458,-1.2262482,-2.8518976,-0.0783355,3.0063169,0.0256313 C01 [X(C12H22O2)] 0.0000019 -0.0000127 0.0000008 @ 0.000192664 -0.000004666 0.000241087 -0.000192801 0.000009399 -0.000241005 0.000144528 0.000003193 -0.000382486 -0.000144473 -0.000007328 0.000382051 0.000109270 -0.000175535 0.000204731 0.000107460 0.000167590 0.000203272 -0.000110154 -0.000165907 -0.000210490 -0.000106234 0.000175553 -0.000196723 -0.000056973 -0.000033700 -0.000047941 -0.000053200 0.000039461 -0.000033566 0.000054230 -0.000037651 0.000036065 0.000056275 0.000034930 0.000044408 -0.000079562 -0.000004344 0.000097419 0.000079255 0.000001770 -0.000097290 -0.000041270 0.000013658 -0.000048735 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AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000219788 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15987.inp" -scrdir="/scratch/" chk=000219788-Freq.chk nprocshared=4 mem=3GB #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 000219788 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 16 16 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 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 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 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 (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| 0.000348 0.000099 0.005510 0.001285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.461157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1021.3312579522 184 424 184 55 55 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 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.687533 0.000000 1.491503 2.411831 0.000000 2.411831 1.491503 1.576426 0.000000 2.492022 2.910513 1.553876 2.590227 0.000000 2.492094 2.909981 1.553861 2.590119 2.546679 0.000000 2.910304 2.492091 2.590070 1.553857 3.045463 3.970014 0.000000 2.910187 2.492025 2.590273 1.553879 3.970232 3.045942 2.546679 0.000000 3.119438 4.291755 2.590936 3.984930 1.548916 2.974393 4.514631 5.180030 0.000000 3.120198 4.290974 2.591032 3.984887 2.974031 1.548901 5.179881 4.515345 2.531462 0.000000 4.291197 3.120179 3.984851 2.591023 4.514946 5.179937 1.548900 2.974035 6.024101 6.534530 0.000000 4.291526 3.119469 3.984965 2.590947 5.179979 4.515036 2.974390 1.548919 6.534558 6.024462 2.531462 0.000000 3.735989 4.563956 3.036025 4.473642 2.559971 2.560508 5.413962 5.414604 1.544540 1.544517 6.852089 6.852354 0.000000 4.563950 3.735995 4.473640 3.036026 5.414290 5.414278 2.560495 2.559985 6.852093 6.852343 1.544516 1.544541 7.481758 0.000000 2.670476 3.353324 2.182610 2.837998 1.104842 3.499510 2.684797 4.270289 2.176817 3.962178 4.150280 5.309032 3.506795 5.221442 0.000000 3.424468 2.471668 2.165669 2.754721 1.105853 2.842069 3.291977 4.206580 2.185729 3.403981 4.560318 5.254470 2.849399 5.559106 1.784329 0.000000 3.424248 2.470233 2.165320 2.753844 2.842074 1.105878 4.205524 3.291773 3.405120 2.185764 5.253726 4.559347 2.850657 5.558197 3.851736 2.691518 0.000000 2.670204 3.353022 2.182511 2.838101 3.499402 1.104797 4.270400 2.685596 3.962049 2.176876 5.309255 4.150882 3.507154 5.221739 4.329389 3.851946 1.784454 0.000000 3.353476 2.670197 2.838003 2.182497 2.685017 4.270145 1.104800 3.499398 4.150359 5.308942 2.176888 3.962060 5.221157 3.507155 2.099169 2.787697 4.406623 4.811507 0.000000 2.470643 3.424247 2.753802 2.165319 3.291108 4.205690 1.105876 2.842072 4.558776 5.253806 2.185767 3.405098 5.557876 2.850631 2.786881 3.849477 4.696720 4.407144 1.784448 0.000000 2.471249 3.424468 2.754752 2.165670 4.206409 3.292630 2.842078 1.105855 5.254373 4.560866 3.404009 2.185728 5.559407 2.849429 4.407468 4.698114 3.850247 2.788667 3.851944 2.691526 0.000000 3.352875 2.670479 2.838098 2.182624 4.270547 2.685380 3.499514 1.104841 5.309346 4.150805 3.962167 2.176807 5.222029 3.506795 4.811606 4.407991 2.787867 2.099624 4.329389 3.851746 1.784332 0.000000 2.859774 4.981335 2.901473 4.360731 2.196040 3.399265 4.745155 5.408366 1.112224 2.816188 6.293632 6.804738 2.180215 7.030309 2.489237 3.105516 4.094197 4.199747 4.486482 4.522989 5.251924 5.618907 0.000000 4.100495 4.893146 3.534443 4.765127 2.179409 3.980963 5.097653 6.090006 1.106848 3.500670 6.561125 7.353997 2.194388 7.558201 2.505442 2.493638 4.236918 5.014211 4.515113 5.199086 6.226818 6.265563 1.770292 0.000000 4.101597 4.891464 3.534382 4.764776 3.980175 2.179239 6.089608 5.098479 3.500569 1.106884 7.353724 6.561388 2.194192 7.558374 5.013942 4.234961 2.493012 2.505944 6.264611 6.226362 5.201659 4.515692 3.828315 4.356842 0.000000 2.861731 4.981423 2.902556 4.361647 3.400226 2.196005 5.409676 4.746263 2.816785 1.112263 6.805865 6.294715 2.180280 7.031543 4.201561 4.094317 3.105475 2.488561 5.620315 5.252896 4.525536 4.486624 2.644918 3.828659 1.770231 0.000000 4.981605 2.861683 4.361590 2.902524 4.746011 5.409562 2.196001 3.400201 6.294465 6.805721 1.112261 2.816778 7.031262 2.180285 4.486394 4.525122 5.252628 5.620363 2.488583 3.105475 4.094317 4.201512 6.738076 6.745474 7.551357 7.239599 0.000000 4.891809 4.101572 4.764732 3.534375 5.097930 6.089649 2.179238 3.980185 6.560869 7.353690 1.106884 3.500566 7.557981 2.194186 4.514996 5.200883 6.226204 6.264982 2.505952 2.493025 4.235002 5.013939 6.744343 6.994367 8.240407 7.551533 1.770237 0.000000 4.892792 4.100529 4.765170 3.534451 6.089968 5.098204 3.980953 2.179411 7.354028 6.561640 3.500671 1.106848 7.558597 2.194394 6.265190 6.226990 5.199885 4.515805 5.014214 4.236885 2.493625 2.505437 7.550719 8.240922 6.995126 6.745805 3.828660 4.356842 0.000000 4.981153 2.859837 4.360793 2.901508 5.408491 4.745420 3.399289 2.196046 6.804892 6.293894 2.816191 1.112226 7.030610 2.180210 5.618861 5.252215 4.523436 4.486715 4.199793 4.094201 3.105517 2.489217 7.237725 7.550910 6.744691 6.738221 2.644915 3.828311 1.770287 0.000000 4.440166 4.341850 3.417869 4.618281 2.829754 2.830919 5.624211 5.625306 2.178062 2.178281 6.954881 6.955335 1.109183 7.650221 3.835573 2.670687 2.672810 3.836932 5.349461 5.970842 5.972750 5.351284 3.093010 2.510685 2.510532 3.093204 6.957222 7.707970 7.708766 6.956753 0.000000 4.525455 5.670960 4.049594 5.539308 3.522849 3.523096 6.427052 6.427546 2.194147 2.193932 7.897806 7.898006 1.107265 8.520733 4.348130 3.856722 3.857771 4.348075 6.205375 6.479651 6.481061 6.205932 2.502004 2.542890 2.542618 2.501511 8.110899 8.562975 8.563526 8.110196 1.782725 0.000000 4.341840 4.440169 4.618275 3.417868 5.624859 5.624652 2.830894 2.829778 6.954953 6.955244 2.178281 2.178062 7.650214 1.109182 5.350461 5.972326 5.971276 5.350275 3.836913 2.672768 2.670732 3.835593 6.956319 7.708187 7.708533 6.957623 3.093208 2.510531 2.510686 3.093006 7.970917 8.627291 0.000000 5.670954 4.525464 5.539308 4.049596 6.427252 6.427351 3.523087 3.522859 7.897757 7.898054 2.193932 2.194148 8.520735 1.107265 6.205379 6.480778 6.479959 6.205925 4.348084 3.857747 3.856749 4.348122 8.109907 8.563141 8.563363 8.111171 2.501527 2.542608 2.542899 2.501989 8.627302 9.575029 1.782724 0.000000 0.989929 4.416971 2.028380 3.289206 2.657758 2.659696 3.807626 3.808866 2.747654 2.750388 5.241849 5.243115 3.296708 5.550733 2.919822 3.688565 3.690014 2.922254 4.089951 3.332410 3.334708 4.091425 2.224753 3.748684 3.752384 2.229328 5.909953 5.793450 5.795916 5.910372 4.183523 3.900251 5.287385 6.657265 0.000000 4.416972 0.989930 3.289207 2.028381 3.809223 3.807274 2.659882 2.657577 5.243382 5.241589 2.750547 2.747512 5.550741 3.296719 4.091955 3.335156 3.331976 4.089418 2.922548 3.690155 3.688430 2.919525 5.910594 5.796339 5.793037 5.909732 2.229508 3.752582 3.748502 2.224592 5.287398 6.657272 4.183531 3.900265 5.232714 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/rA:36OOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s6;s7;s8;s9s10;s11s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4936547 0.4167047 0.3921784 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= 8256 NPrTT= 40830 LenC2= 7837 LenP2D= 26413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.12D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.735296213371 -619.823942329311 -0.088646115940 -620.094643674093 -0.270701344782 -620.097856070226 -0.003212396133 -620.103102204006 -0.005246133780 -620.103158004370 -0.000055800363 -620.103161043603 -0.000003039233 -620.102916021725 0.000245021877 -620.102916635208 -0.000000613482 -620.102916620537 0.000000014671 -620.102916660496 -0.000000039959 -620.102916661372 -0.000000000877 -620.102916661468 -0.000000000095 -620.102916661469 -0.000000000002 -620.102916661 14 6.168329082745e+02 -3.487640922019e+03 1.229373839131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024842. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.16D+02 2.82D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 5.95D+00 4.05D-01. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 8.52D-03 1.14D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 2.04D-06 1.68D-04. 46 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 2.23D-10 1.77D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 1.02D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 481 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.628 -0.011 120.602 -0.586 -0.001 111.930 211.538 -0.030 191.229 -1.018 -0.012 211.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2101.900S 2017-11-27T18:30:10.000+01:00 -18.74750 -18.74750 -9.94574 -9.94570 -9.88910 -9.88910 -9.88905 -9.88904 -9.88612 -9.88612 -9.87784 -9.87784 -9.87779 -9.87778 -0.92131 -0.90988 -0.74227 -0.73495 -0.68104 -0.66752 -0.65881 -0.63395 -0.56121 -0.55521 -0.52872 -0.51613 -0.48952 -0.48328 -0.44018 -0.44007 -0.40422 -0.39535 -0.38866 -0.38677 -0.38223 -0.36344 -0.35930 -0.35442 -0.33907 -0.33178 -0.32372 -0.32291 -0.31126 -0.30273 -0.29123 -0.28449 -0.28165 -0.27509 -0.27140 -0.26534 -0.26422 -0.25042 -0.23951 -0.21115 -0.20128 0.03102 0.05132 0.09727 0.10273 0.10375 0.11092 0.11249 0.11355 0.11602 0.12402 0.12542 0.13205 0.13441 0.15734 0.15932 0.16554 0.16721 0.17164 0.18012 0.19220 0.19227 0.19444 0.19922 0.20422 0.21053 0.21064 0.21323 0.21856 0.22490 0.23062 0.23738 0.24034 0.24350 0.25173 0.25386 0.26779 0.28224 0.28962 0.30798 0.30816 0.31692 0.32482 0.33889 0.34281 0.35886 0.36370 0.37204 0.37640 0.38111 0.39256 0.39379 0.41200 0.42896 0.43695 0.44225 0.44893 0.47721 0.48186 0.49069 0.49998 0.51270 0.52384 0.53977 0.55309 0.56252 0.59521 0.60280 0.60857 0.67648 0.69956 0.70081 0.70699 0.74170 0.79631 0.81471 0.83459 0.85654 0.86173 0.87798 0.91286 0.95638 0.95919 0.96034 0.97249 0.98808 0.98863 1.00786 1.03609 1.04200 1.04419 1.05906 1.10364 1.11760 1.12636 1.13393 1.14621 1.16390 1.16646 1.17217 1.17444 1.18039 1.19478 1.21947 1.24559 1.27174 1.33078 1.33680 1.34765 1.38620 1.40697 1.44430 1.52053 1.53030 1.79828 1.81559 22.44364 22.54651 22.59977 22.60911 22.62552 22.66325 22.68140 22.68181 22.69061 22.71191 22.71853 22.73063 41.58461 41.59046 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 O O 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 -0.488203 -0.488203 0.310203 0.310203 -0.501741 -0.501559 -0.501557 -0.501743 -0.432072 -0.432231 -0.432250 -0.432052 -0.382834 -0.382834 0.222620 0.237964 0.237999 0.222532 0.222560 0.237975 0.237990 0.222592 0.180902 0.208409 0.208337 0.181142 0.181154 0.208330 0.208415 0.180890 0.198342 0.202941 0.198343 0.202941 0.327247 0.327248 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 O O C C C C C C C C C C C C -0.160955 -0.160955 0.310203 0.310203 -0.041156 -0.041028 -0.041023 -0.041162 -0.042761 -0.042752 -0.042766 -0.042746 0.018449 0.018450 0.00000 -1.71195860e-06 -1.27992154e-05 -2.35764223e-07 1.56628278e+02 -1.10160409e-02 1.20601802e+02 -5.85548209e-01 -9.40961982e-04 1.11929679e+02 -10.9557 -0.0011 -0.0010 -0.0009 10.9767 21.5313 61.2728 75.3677 124.6090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.2728 75.3677 124.5981 150.6583 184.1560 193.5193 208.1864 221.3419 254.6144 264.5295 283.8027 300.4202 307.5279 345.2751 380.4006 389.6520 419.4745 474.9571 476.3687 480.9366 484.9516 497.4450 636.4338 678.2213 769.1283 769.8019 772.9777 829.0953 834.7447 846.4661 856.7595 902.5444 917.5911 919.7636 921.8608 925.4401 928.5790 950.8185 996.4810 1036.7904 1051.4131 1055.5322 1067.6272 1068.9362 1096.3856 1099.6358 1119.9980 1131.7576 1137.5195 1164.7860 1195.5114 1198.7362 1232.8277 1236.2814 1254.3017 1268.8254 1273.4063 1273.5181 1278.9176 1297.7212 1313.4223 1322.9206 1333.8076 1335.9581 1338.9968 1346.6991 1347.1455 1351.6021 1359.1346 1380.6113 1449.7711 1454.9258 1455.0325 1458.0629 1468.2023 1470.4359 1471.0536 1471.1500 1482.2225 1482.4125 2944.2125 2944.3392 2946.1581 2946.4839 2970.2386 2970.3050 2996.4115 2999.5079 3000.1439 3003.7657 3023.6113 3024.5364 3028.2016 3029.0793 3035.3682 3035.7412 3061.0699 3066.6630 3068.1524 3071.3898 3572.2541 3572.9168 3.6796 2.9828 2.7544 3.0882 1.2453 1.1552 1.7751 1.8302 3.7607 4.4648 2.9710 2.3936 2.6889 1.9246 1.8349 2.7530 3.0427 1.8625 3.4473 3.3220 3.3588 1.7492 2.2328 3.2142 4.1645 1.4630 1.5099 2.2595 1.7825 2.6506 1.6651 2.3641 2.9876 1.7789 1.6761 1.9828 1.5696 2.4473 2.2780 2.0050 1.7534 1.4191 1.8790 1.2811 1.5300 1.4195 1.9517 1.6833 1.6834 2.6691 1.6154 1.4074 1.9312 1.3473 1.2621 1.2690 1.4810 1.3886 1.2255 1.4681 1.4926 1.3825 1.4453 1.3650 1.4760 1.5160 1.4945 1.7183 1.4950 1.6174 1.0862 1.0838 1.0868 1.0880 1.0832 1.0831 1.0859 1.0862 1.0888 1.0904 1.0671 1.0672 1.0672 1.0675 1.0611 1.0613 1.0614 1.0620 1.0617 1.0627 1.0920 1.0907 1.0903 1.0896 1.1030 1.1023 1.1028 1.1023 1.1015 1.1014 1.0652 1.0653 0.0081 0.0100 0.0252 0.0413 0.0249 0.0255 0.0453 0.0528 0.1436 0.1841 0.1410 0.1273 0.1498 0.1352 0.1564 0.2463 0.3154 0.2475 0.4609 0.4527 0.4654 0.2550 0.5329 0.8711 1.4515 0.5108 0.5316 0.9151 0.7318 1.1190 0.7201 1.1346 1.4821 0.8867 0.8392 1.0005 0.7974 1.3036 1.3327 1.2698 1.1421 0.9315 1.2619 0.8624 1.0836 1.0113 1.4424 1.2703 1.2834 2.1336 1.3603 1.1915 1.7293 1.2133 1.1699 1.2037 1.4150 1.3269 1.1810 1.4567 1.5170 1.4256 1.5150 1.4354 1.5591 1.6199 1.5980 1.8494 1.6271 1.8164 1.3451 1.3517 1.3556 1.3628 1.3758 1.3797 1.3845 1.3851 1.4094 1.4118 5.4498 5.4507 5.4579 5.4605 5.5156 5.5166 5.6150 5.6297 5.6303 5.6494 5.8818 5.8787 5.8908 5.8904 5.9874 5.9850 6.0881 6.1080 6.1090 6.1217 8.0090 8.0128 6.5185 0.5860 0.0000 0.9277 0.0000 212.7004 0.0000 16.5863 13.4967 0.0000 0.0000 2.6062 0.0000 0.0000 1.6642 2.4266 0.0000 1.6192 8.7622 0.0001 0.0000 0.0000 14.0768 0.0000 39.3705 0.0006 0.8356 10.8461 0.0000 0.0000 27.8670 1.1485 62.0005 0.0008 0.0000 0.0008 36.9223 0.0000 8.1529 0.0000 1.2073 3.0037 0.0000 0.0000 2.5626 0.0000 101.7945 0.0000 7.8658 0.0000 7.0444 75.6076 0.0000 0.0000 11.6653 0.0000 0.0149 0.0003 0.0644 0.0000 0.0000 5.7983 0.0000 0.0299 0.0000 6.1226 18.6740 0.0000 45.8598 0.0000 9.9584 0.0000 0.0000 9.9698 0.0000 33.2370 12.7118 0.0003 22.5671 0.0000 0.0037 39.3246 128.6769 0.0005 68.6009 0.0288 0.0006 49.3233 12.5481 0.0000 0.0001 158.9670 107.3863 0.0001 113.0609 0.0001 0.0002 81.6417 34.0433 0.0002 0.0003 2.4123 8 8 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 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.04 0.00 0.00 0.04 0.00 -0.03 -0.03 0.13 0.03 -0.03 -0.13 0.03 -0.03 -0.13 -0.03 -0.03 0.13 -0.03 -0.03 0.12 0.03 -0.03 -0.12 0.03 -0.03 -0.12 -0.03 -0.03 0.12 0.00 -0.10 0.00 0.00 -0.10 0.00 -0.05 0.03 0.22 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