Gaussian 09 GINC-KIMIK2067 CBGUSER 000287530 EM64L-G09RevD.01 15-Apr-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 252.18009999999987 0 1 AuxInfo=1/0/N:12,20,10,8,6,4,5,7,9,17,15,11,16,19,18,13,14,3,2,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:46OOO1CCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s13;s14;s15;s16s17;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22301.inp" -scrdir="/scratch/" chk=000287530.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 000287530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 11 13 14 20 19 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 14 15 16 17 40 18 41 18 42 19 43 44 45 46 1.4694 1.3633 1.378 1.4483 1.2146 1.5347 1.5347 1.107 1.1074 1.5342 1.1069 1.1076 1.5345 1.107 1.1072 1.5332 1.1067 1.1094 1.5352 1.107 1.1069 1.5254 1.107 1.1145 1.5271 1.1076 1.1076 1.1029 1.102 1.0957 1.0959 1.0959 1.4416 1.3902 1.3828 1.4066 1.0858 1.4169 1.0868 1.3915 1.0944 1.4842 1.1026 1.0934 1.0934 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 14 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 1 1 1 9 9 35 10 10 10 37 37 38 1 1 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 18 2 2 2 44 44 45 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 37 38 39 38 39 39 14 15 15 13 16 16 17 40 40 18 41 41 18 42 42 17 19 19 18 43 43 44 45 46 45 46 46 117.8659 116.9802 111.4214 109.9487 109.8511 109.8534 109.8365 105.7752 111.3261 109.8648 109.7931 110.0357 109.8388 105.8361 111.4161 109.8988 109.8625 109.8642 109.8516 105.7943 111.3611 109.9142 109.9266 110.1997 109.2985 105.9979 111.4911 109.9614 109.9796 109.7717 109.7766 105.6981 112.4531 110.5214 109.5728 109.686 108.478 105.8979 111.7103 109.8662 109.8582 109.7033 109.7006 105.8329 102.6157 107.9667 108.7025 112.6838 113.7264 110.6296 111.189 111.6132 111.6191 107.4129 107.4157 107.3609 113.2727 126.8256 119.9016 112.7041 127.0679 120.228 119.3413 121.4534 119.2053 119.2333 121.1556 119.6111 120.8052 119.7601 119.4347 120.4906 119.5018 120.0076 122.9056 121.0815 116.0129 110.5336 110.5243 101.3732 112.1382 110.8854 110.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 20 20 14 14 14 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 1 1 15 15 1 1 14 14 2 2 13 13 13 13 40 40 14 14 41 41 15 15 42 42 16 16 17 17 1 1 1 1 1 2 2 2 2 2 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 13 13 14 14 20 20 20 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 9 35 36 14 15 13 16 44 45 46 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 2 16 2 16 17 40 17 40 18 41 18 41 18 42 18 42 17 19 17 19 16 19 16 19 3 43 3 43 178.3364 -62.4529 57.6008 -179.8919 0.1941 179.794 -0.2448 -62.2484 62.495 -179.8715 179.9649 -57.8868 58.1148 -57.9958 64.1525 -179.8459 58.0142 -179.8375 -63.8359 179.9874 57.9723 -58.0385 57.893 -64.1221 179.8671 -58.0535 179.9314 63.9206 179.8704 57.4564 -58.8473 57.821 -64.593 179.1032 -58.306 179.28 62.9762 -179.9949 58.0137 -57.9847 -57.9598 -179.9512 64.0504 58.0247 -63.9666 -179.9651 179.2528 -57.7991 58.5289 -58.4979 64.4502 -179.2218 57.6048 -179.4471 -63.1191 -179.9944 58.0191 -58.017 -57.8936 -179.8801 64.0838 57.8782 -64.1083 179.8556 -90.9161 153.2257 26.2966 145.6681 29.81 -97.1191 30.4352 -85.423 147.6479 -179.9941 60.0844 -60.0651 -57.914 -177.8354 62.015 57.9378 -61.9836 177.8668 -0.0046 -179.9688 179.9159 -0.0482 179.9645 -0.0419 0.0556 -179.9508 -179.9475 0.0533 0.0111 -179.9881 -0.0273 179.9788 179.979 -0.0149 0.0177 -179.9903 -179.9831 0.0089 -0.01 179.9981 179.984 -0.008 179.9594 -0.0409 -0.0486 179.9512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 249 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 11205 LenP2D= 34379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.47D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00300 0.00303 0.00309 0.00311 0.00324 0.00377 0.00512 0.00775 0.00975 0.01053 0.01698 0.01801 0.01966 0.01984 0.01990 0.02053 0.02085 0.02103 0.02116 0.02170 0.02182 0.03407 0.03410 0.03420 0.03445 0.03471 0.03484 0.03632 0.04768 0.04769 0.04772 0.04785 0.04803 0.04824 0.04855 0.05481 0.05524 0.05556 0.05800 0.06764 0.08303 0.08408 0.08413 0.08425 0.08433 0.08445 0.08627 0.09929 0.10615 0.11083 0.12219 0.12255 0.12262 0.12266 0.12280 0.12291 0.12441 0.13582 0.14762 0.15962 0.16000 0.16000 0.16002 0.16002 0.16004 0.16023 0.16121 0.16322 0.21726 0.21802 0.21905 0.21908 0.21911 0.21926 0.21994 0.22274 0.22520 0.23235 0.23646 0.24452 0.24604 0.25018 0.25214 0.26027 0.27641 0.28940 0.28985 0.29005 0.29011 0.29160 0.29498 0.29732 0.32147 0.32403 0.32683 0.32843 0.32857 0.32862 0.32875 0.32895 0.32916 0.32918 0.32923 0.32929 0.32935 0.32959 0.33023 0.33220 0.33409 0.33493 0.33835 0.34127 0.34144 0.34194 0.34300 0.34363 0.34425 0.34847 0.35231 0.35451 0.36343 0.38284 0.40419 0.41573 0.42474 0.45307 0.45999 0.47781 0.49628 0.52525 0.88011 RFO step: Lambda=-1.24976756D-08. 1 2 0.00133085 0.00000063 0.00000061 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.80124 2.62203 2.64203 2.76891 2.38714 2.91993 2.92052 2.09814 2.09745 2.91919 2.09906 2.09800 2.92017 2.09841 2.09825 2.91837 2.09879 2.09110 2.92140 2.09813 2.09827 2.88997 2.09694 2.09238 2.91780 2.09638 2.09643 2.09572 2.09749 2.08944 2.09099 2.09097 2.71700 2.68022 2.65736 2.65849 2.06616 2.69259 2.07062 2.67478 2.06897 2.79163 2.11974 2.09318 2.09317 2.07775 2.06259 2.04328 1.97724 1.90733 1.90662 1.90655 1.90816 1.85388 1.97579 1.90596 1.90612 1.91053 1.90689 1.85463 1.97927 1.90653 1.90714 1.90639 1.90664 1.85368 1.96603 1.90731 1.91741 1.90819 1.90081 1.86113 1.97793 1.90858 1.90826 1.90593 1.90548 1.85352 1.98466 1.91664 1.91699 1.87866 1.89719 1.86560 1.97284 1.90452 1.90513 1.91193 1.91164 1.85396 1.86645 1.90289 1.90368 1.94391 1.94126 1.90468 1.94697 1.93699 1.93712 1.88113 1.88118 1.87763 2.01891 2.17668 2.08759 2.01400 2.18615 2.08303 2.10375 2.09363 2.08581 2.10606 2.10317 2.07396 2.09658 2.11748 2.06913 2.08937 2.08041 2.11341 2.18487 2.09973 1.99858 1.94330 1.94344 1.83203 1.91363 1.91509 1.91479 3.12763 -1.05176 1.02658 -3.12612 0.01619 3.14081 0.00083 -1.06980 1.07173 -3.14077 -3.13318 -0.99995 1.02133 -1.00308 1.13014 -3.13176 1.01835 -3.13161 -1.11032 -3.14100 1.01149 -1.00954 1.01165 -1.11904 -3.14007 -1.01020 -3.14090 1.12125 3.14067 1.01606 -1.02017 1.01000 -1.11461 3.13235 -1.01427 -3.13888 1.10808 -3.13452 1.01797 -1.00465 -1.00374 -3.13444 1.12613 1.01693 -1.11377 -3.13638 -3.12952 -1.02346 1.02341 -1.00541 1.10065 -3.13566 1.02192 3.12798 -1.10833 3.14140 1.00942 -1.00973 -1.00961 -3.14159 1.12244 1.00997 -1.12201 -3.14116 -1.11772 3.08805 0.95915 3.03821 0.96080 -1.16811 1.02345 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0.00052 -0.00002 0.00008 -0.00012 -0.00002 -0.00005 0.00000 0.00006 0.00011 0.00009 0.00004 -0.00002 -0.00007 -0.00006 0.00002 -0.00011 -0.00002 0.00001 0.00000 0.00006 0.00005 0.00003 0.00004 -0.00006 -0.00005 0.00002 0.00007 0.00001 0.00006 -0.00001 -0.00001 0.00000 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00002 0.00001 0.00006 -0.00004 -0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 -0.00001 -0.00007 0.00008 0.00000 -0.00008 0.00009 0.00004 0.00002 -0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00090 0.00099 0.00091 -0.00077 -0.00068 0.00007 -0.00003 -0.00003 -0.00008 -0.00005 0.00022 0.00019 0.00016 0.00019 0.00016 0.00013 0.00020 0.00017 0.00014 -0.00027 -0.00025 -0.00024 -0.00025 -0.00022 -0.00021 -0.00025 -0.00023 -0.00022 -0.00004 -0.00001 0.00002 0.00000 0.00003 0.00006 0.00001 0.00004 0.00007 0.00012 0.00009 0.00009 0.00010 0.00007 0.00007 0.00009 0.00006 0.00006 0.00037 0.00038 0.00035 0.00034 0.00035 0.00032 0.00031 0.00032 0.00029 0.00008 0.00007 0.00008 0.00011 0.00010 0.00011 0.00011 0.00010 0.00011 -0.00024 -0.00029 -0.00022 -0.00022 -0.00026 -0.00020 -0.00021 -0.00026 -0.00019 0.00062 0.00061 0.00061 0.00062 0.00061 0.00061 0.00061 0.00060 0.00060 -0.00003 0.00006 -0.00012 -0.00002 -0.00003 0.00001 0.00006 0.00010 0.00009 0.00004 -0.00001 -0.00006 -0.00006 0.00002 -0.00009 -0.00002 0.00002 0.00001 0.00006 0.00005 0.00002 0.00003 -0.00005 -0.00004 0.00019 -0.00010 0.00018 -0.00011 2.80123 2.62202 2.64203 2.76894 2.38707 2.91994 2.92051 2.09814 2.09745 2.91917 2.09906 2.09800 2.92019 2.09841 2.09825 2.91839 2.09880 2.09110 2.92140 2.09813 2.09827 2.89000 2.09693 2.09238 2.91781 2.09638 2.09643 2.09573 2.09750 2.08944 2.09098 2.09097 2.71701 2.68019 2.65735 2.65850 2.06616 2.69261 2.07063 2.67476 2.06897 2.79166 2.11979 2.09317 2.09317 2.07774 2.06256 2.04324 1.97722 1.90732 1.90664 1.90654 1.90818 1.85388 1.97582 1.90592 1.90613 1.91051 1.90691 1.85462 1.97929 1.90652 1.90715 1.90637 1.90664 1.85367 1.96603 1.90730 1.91744 1.90817 1.90084 1.86109 1.97793 1.90860 1.90825 1.90596 1.90547 1.85352 1.98468 1.91660 1.91700 1.87868 1.89720 1.86559 1.97287 1.90451 1.90514 1.91193 1.91163 1.85396 1.86650 1.90287 1.90369 1.94397 1.94122 1.90462 1.94696 1.93701 1.93710 1.88113 1.88119 1.87763 2.01893 2.17666 2.08760 2.01402 2.18615 2.08302 2.10376 2.09364 2.08579 2.10607 2.10319 2.07392 2.09657 2.11741 2.06921 2.08936 2.08033 2.11349 2.18491 2.09975 1.99852 1.94328 1.94343 1.83203 1.91362 1.91512 1.91482 3.12853 -1.05077 1.02749 -3.12689 0.01551 3.14088 0.00081 -1.06983 1.07165 -3.14082 -3.13296 -0.99976 1.02149 -1.00289 1.13031 -3.13162 1.01855 -3.13144 -1.11019 -3.14128 1.01124 -1.00979 1.01141 -1.11927 -3.14029 -1.01046 -3.14113 1.12103 3.14063 1.01606 -1.02014 1.01000 -1.11457 3.13241 -1.01426 -3.13883 1.10815 -3.13440 1.01806 -1.00456 -1.00364 -3.13437 1.12620 1.01702 -1.11371 -3.13632 -3.12915 -1.02308 1.02376 -1.00507 1.10100 -3.13534 1.02223 3.12830 -1.10805 3.14148 1.00949 -1.00965 -1.00951 -3.14149 1.12255 1.01008 -1.12190 -3.14105 -1.11796 3.08777 0.95893 3.03799 0.96053 -1.16831 1.02324 -1.05422 3.10013 -3.13914 1.04603 -1.04100 -1.01132 -3.10933 1.08683 1.01562 -1.08239 3.11377 0.00314 -3.13988 -3.13921 0.00096 3.13985 -0.00158 -0.00092 3.14084 3.13957 -0.00125 -0.00045 -3.14127 0.00036 -3.14113 -3.14140 0.00029 -0.00010 3.14157 3.14073 -0.00078 0.00016 -3.14152 -3.14153 -0.00002 -3.14103 0.00076 0.00064 -3.14075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.004935 0.001330 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.556938e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 20 11 13 14 20 19 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 35 36 37 38 39 14 15 16 17 40 18 41 18 42 19 43 44 45 46 1.4823 1.3875 1.3981 1.4652 1.2632 1.5452 1.5455 1.1103 1.1099 1.5448 1.1108 1.1102 1.5453 1.1104 1.1103 1.5443 1.1106 1.1066 1.5459 1.1103 1.1104 1.5293 1.1097 1.1072 1.544 1.1094 1.1094 1.109 1.1099 1.1057 1.1065 1.1065 1.4378 1.4183 1.4062 1.4068 1.0934 1.4249 1.0957 1.4154 1.0949 1.4773 1.1217 1.1077 1.1077 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 14 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 1 1 1 9 9 35 10 10 10 37 37 38 1 1 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 18 2 2 2 44 44 45 1 2 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 13 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 9 35 36 35 36 36 37 38 39 38 39 39 14 15 15 13 16 16 17 40 40 18 41 41 18 42 42 17 19 19 18 43 43 44 45 46 45 46 46 118.1779 117.0712 113.2875 109.2817 109.2414 109.2373 109.3296 106.2197 113.2044 109.2032 109.2126 109.4654 109.2568 106.2625 113.404 109.2364 109.2708 109.2279 109.2422 106.2078 112.6454 109.281 109.8595 109.331 108.9081 106.6347 113.3273 109.3538 109.3353 109.202 109.1759 106.1987 113.7126 109.8154 109.8355 107.6396 108.7011 106.8911 113.0356 109.1212 109.1562 109.5453 109.5292 106.2243 106.9398 109.0275 109.0726 111.3781 111.2259 109.1303 111.5531 110.9814 110.9889 107.7806 107.7838 107.5804 115.6752 124.7148 119.61 115.394 125.2569 119.3491 120.5358 119.956 119.5083 120.6682 120.5026 118.8292 120.1251 121.3225 118.5523 119.7118 119.199 121.0892 125.1836 120.3059 114.5104 111.3431 111.3512 104.9677 109.6427 109.7267 109.7093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 20 20 14 14 14 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 1 1 15 15 1 1 14 14 2 2 13 13 13 13 40 40 14 14 41 41 15 15 42 42 16 16 17 1 1 1 1 1 2 2 2 2 2 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 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57.8687 -63.8623 179.4704 -58.1134 -179.8445 63.4882 -179.5948 58.3252 -57.562 -57.5101 -179.59 64.5228 58.2657 -63.8142 -179.7014 -179.3084 -58.6401 58.6372 -57.6057 63.0626 -179.6601 58.5516 179.22 -63.5028 179.9888 57.8355 -57.8533 -57.8467 -180.0 64.3112 57.8671 -64.2862 -179.975 -64.0406 176.9325 54.9551 174.0766 55.0497 -66.9277 58.6395 -60.3874 177.6353 -179.8955 59.898 -59.6798 -57.98 -178.1865 62.2357 58.1558 -62.0507 178.3715 0.1817 -179.9051 -179.857 0.0563 179.9017 -0.0908 -0.0559 179.9516 179.8788 -0.074 -0.0252 -179.978 0.0238 -179.9747 -179.9836 0.0179 -0.0068 179.9984 179.9468 -0.048 0.0079 -179.9975 -179.9936 0.001 -179.979 0.0493 0.0264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,20,10,8,6,4,5,7,9,17,15,11,16,19,18,13,14,3,2,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:46OOO1CCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s13;s14;s15;s16s17;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.512155 0.000000 6.403793 6.064320 0.000000 5.543411 6.881993 11.473491 0.000000 4.440707 5.985697 10.662829 1.534674 0.000000 6.844274 8.024704 12.921312 1.534672 2.535905 0.000000 3.169084 5.022814 9.209631 2.534116 1.534250 3.899547 0.000000 8.017571 9.075152 13.832263 2.535657 3.900638 1.534471 5.069773 0.000000 2.337721 4.488082 8.562004 3.897732 2.533464 5.069367 1.533244 6.395314 0.000000 9.319517 10.288388 15.268118 3.901901 5.073164 2.537260 6.398085 1.535244 7.606625 0.000000 1.469383 3.977977 7.132133 5.076477 3.900144 6.399814 2.542458 7.612107 1.525378 8.921186 0.000000 10.519950 11.410163 16.244990 5.070120 6.395737 3.897538 7.604235 2.534468 8.912489 1.527104 10.146534 0.000000 1.363336 2.347405 5.044096 6.738645 5.739453 8.096068 4.386648 9.189226 3.634216 10.537442 2.427023 11.675573 0.000000 2.343036 1.377970 4.784720 7.419848 6.501861 8.703534 5.292732 9.744731 4.655659 11.050643 3.707340 12.153629 1.441560 0.000000 2.462433 3.639025 4.251381 7.543754 6.579821 8.969111 5.118388 10.024255 4.360076 11.422879 2.889427 12.526596 1.390247 2.451335 0.000000 3.626526 2.471430 3.626495 8.701231 7.842117 10.015830 6.582530 10.998074 5.963368 12.329809 4.871005 13.381237 2.448939 1.382790 2.830788 0.000000 3.709604 4.167908 2.846023 8.821277 7.921398 10.262128 6.457005 11.260729 5.749418 12.679184 4.293949 13.735139 2.414069 2.798226 1.406592 2.438137 0.000000 4.156710 3.727928 2.374227 9.335051 8.472083 10.732381 7.083361 11.703766 6.422241 13.095076 5.102108 14.130630 2.800495 2.415212 2.433003 1.416863 1.391501 0.000000 5.640352 4.975655 1.214612 10.753155 9.935982 12.160353 8.539245 13.084637 7.902723 14.488455 6.560541 15.480819 4.284696 3.769895 3.789886 2.506321 2.490984 1.484231 0.000000 3.958362 1.448283 6.422229 7.861649 7.077341 8.892248 6.265305 9.859968 5.830451 10.997481 5.420999 12.061064 3.685456 2.409803 4.855612 2.874637 5.088145 4.289070 5.233793 0.000000 5.863371 7.433571 11.530866 1.107040 2.177166 2.175944 2.766160 2.765723 4.192097 4.194812 5.202746 5.189427 6.980891 7.797677 7.607941 9.025370 8.877431 9.511948 10.906260 8.499045 0.000000 5.406901 6.427060 11.090688 1.107416 2.176196 2.176008 2.764938 2.766888 4.192049 4.195569 5.196236 5.190582 6.500846 7.020201 7.373906 8.248165 8.562886 8.950892 10.323090 7.292197 1.765926 0.000000 4.982773 6.744452 11.223495 2.176014 1.106938 2.766038 2.177829 4.193933 2.765751 5.191628 4.195100 6.577510 6.301333 7.187289 7.032275 8.531882 8.418344 9.078769 10.555298 7.894104 2.541528 3.093108 0.000000 4.436086 5.614910 10.768978 2.175603 1.107618 2.767009 2.175817 4.194314 2.766824 5.192668 4.186886 6.578131 5.763951 6.334183 6.777187 7.703634 8.084495 8.487572 9.949861 6.576268 3.093609 2.537442 1.766715 0.000000 7.207542 8.605481 13.387182 2.176517 2.767283 1.107029 4.194526 2.175897 5.189173 2.768155 6.583338 4.190280 8.503296 9.226611 9.305620 10.564332 10.649888 11.217056 12.670959 9.555180 2.540461 3.093364 2.535189 3.091089 0.000000 6.841791 7.753013 13.009804 2.176154 2.767300 1.107167 4.193943 2.175838 5.189961 2.768530 6.578673 4.190404 8.114067 8.579834 9.115385 9.908670 10.389142 10.745391 12.172530 8.499978 3.092977 2.538589 3.089177 2.535910 1.765940 0.000000 3.700207 5.753061 9.279765 2.761090 2.176103 4.190946 1.106708 5.184591 2.178867 6.577729 2.788509 7.680341 4.749673 5.808704 5.212563 7.003347 6.532978 7.313460 8.729605 7.045586 2.530465 3.081469 2.545942 3.093077 4.393939 4.732569 0.000000 2.913941 4.366821 8.722767 2.773480 2.178310 4.199186 1.109443 5.197036 2.169345 6.587625 2.768543 7.692668 4.003489 4.706207 4.859197 5.961925 6.093931 6.561855 7.984370 5.522003 3.101079 2.541320 3.096764 2.534176 4.740977 4.395094 1.769873 0.000000 7.925603 8.737274 13.517937 2.768286 4.196328 2.177111 5.190509 1.106989 6.580481 2.175359 7.694046 2.765996 9.018032 9.445883 9.898602 10.645070 11.061004 11.401378 12.735188 9.414362 3.089594 2.537268 4.736454 4.394916 3.093650 2.540185 5.363150 5.078579 0.000000 8.242931 9.501055 13.880720 2.768309 4.196322 2.177286 5.190740 1.106911 6.579785 2.175363 7.697808 2.765919 9.369197 10.036253 10.073530 11.257095 11.305636 11.846185 13.211575 10.376081 2.536219 3.091406 4.395698 4.736926 2.541091 3.093753 5.066675 5.380105 1.764582 0.000000 3.245848 5.453894 9.244318 4.201074 2.772855 5.197524 2.183151 6.587996 1.106958 7.695652 2.165582 9.053660 4.462883 5.566969 5.010530 6.838881 6.410384 7.197181 8.661978 6.793769 4.402293 4.741475 2.543447 3.095883 5.078636 5.376442 2.555493 3.094660 6.946587 6.718963 0.000000 2.323299 3.971015 8.689951 4.193183 2.766969 5.190425 2.176668 6.579927 1.114508 7.688284 2.155582 9.045583 3.667806 4.411314 4.649987 5.773438 5.968967 6.437735 7.915269 5.201299 4.736208 4.389921 3.094071 2.534587 5.371972 5.070493 3.098553 2.524398 6.708940 6.939466 1.772955 0.000000 9.590221 10.748441 15.664990 4.196696 5.193419 2.769091 6.582659 2.177019 7.687668 1.107588 9.054367 2.167788 10.854178 11.467970 11.689583 12.780179 12.995650 13.495874 14.920303 11.541083 4.395312 4.737441 5.073022 5.373283 2.537833 3.092647 6.709336 6.946230 3.093024 2.539482 7.616469 7.812815 0.000000 9.318438 10.078563 15.343866 4.196614 5.193425 2.768961 6.582430 2.176940 7.688263 1.107620 9.051130 2.167778 10.552034 10.954192 11.538881 12.243636 12.782997 13.106501 14.499436 10.683386 4.736617 4.395299 5.371449 5.073936 3.091802 2.538027 6.936202 6.714969 2.539184 3.092953 7.818328 7.608516 1.767197 0.000000 2.091691 4.468151 7.013602 5.974827 4.697502 7.222200 3.471412 8.498150 2.200146 9.754002 1.102872 11.025560 2.714878 4.039658 2.863210 5.073088 4.210389 5.135881 6.540087 5.893302 6.073106 6.199644 4.790553 4.950452 7.282648 7.389212 3.642294 3.839932 8.659225 8.568390 2.383348 2.699853 9.799445 9.879070 0.000000 2.100491 4.481559 6.959932 5.066903 4.142966 6.502833 2.643363 7.564590 2.212251 8.960443 1.102039 10.080806 2.691758 4.029860 2.807960 5.050830 4.155227 5.094880 6.495751 5.907257 4.985953 5.131310 4.486710 4.646650 6.726531 6.835029 2.485599 2.764464 7.609192 7.511578 2.801492 3.054324 9.124603 9.205176 1.813078 0.000000 11.436090 12.286693 17.254751 6.003896 7.242234 4.708343 8.528245 3.492538 9.774645 2.177651 11.063668 1.095694 12.621635 13.080419 13.502952 14.326006 14.727365 15.109751 16.470778 12.899854 6.172825 6.173818 7.346457 7.347411 4.868336 4.868654 8.644567 8.655563 3.775820 3.775732 9.861820 9.854178 2.504688 2.504812 11.912590 11.050283 0.000000 10.496676 11.188348 16.028855 5.234586 6.621585 4.228275 7.730941 2.804721 9.089788 2.183127 10.254440 1.095940 11.589391 11.962654 12.475545 13.140690 13.621874 13.930707 15.236483 11.742770 5.414532 5.119798 6.973298 6.746172 4.761259 4.421570 7.848881 7.661050 2.582618 3.128252 9.358666 9.181313 3.091624 2.537039 11.195292 10.162596 1.766445 0.000000 10.738389 11.794848 16.336099 5.234516 6.621505 4.228319 7.731002 2.804648 9.089195 2.183182 10.257164 1.095916 11.864810 12.434373 12.614790 13.641498 13.821298 14.297219 15.637057 12.527526 5.118637 5.415994 6.746229 6.973930 4.421903 4.761443 7.649093 7.864241 3.128238 2.582496 9.190753 9.351145 2.537339 3.091663 11.125026 10.089545 1.766458 1.766036 0.000000 2.778876 4.511686 4.902179 7.368320 6.393662 8.803209 4.910886 9.865883 4.138010 11.269394 2.614357 12.378663 2.164954 3.448559 1.085777 3.916350 2.155881 3.407252 4.646123 5.816463 7.308209 7.329265 6.714314 6.736163 9.038198 9.055344 4.821425 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7.865706 2.845150 9.237078 2.198153 10.424828 1.106502 11.539133 11.726776 12.623951 12.952258 13.767989 13.928384 15.226321 11.218650 5.502392 5.208863 7.069891 6.849265 4.813288 4.474055 7.989795 7.805277 2.618609 3.167143 9.499519 9.335748 3.108345 2.547374 11.375848 10.525023 1.787203 0.000000 10.613253 11.332313 16.378836 5.317099 6.722942 4.284128 7.856778 2.843560 9.229407 2.198241 10.410988 1.106493 11.749578 12.115966 12.689471 13.343141 13.865563 14.177504 15.492225 11.941117 5.199088 5.497949 6.840905 7.076092 4.472504 4.816109 7.776843 7.994574 3.164544 2.616563 9.324655 9.498582 2.548923 3.108309 11.354647 10.363445 1.787233 1.785576 0.000000 2.761214 4.576419 5.018767 7.487845 6.435441 8.917932 4.962155 10.044349 4.091213 11.445847 2.571252 12.604982 2.180760 3.461500 1.093364 3.921147 2.165595 3.433223 4.682186 5.876091 7.416093 7.512277 6.689294 6.783142 9.095992 9.175906 4.859005 4.980005 10.069920 9.989562 4.467406 4.610011 11.577999 11.648238 2.329736 2.331120 13.577409 12.668370 12.601960 0.000000 4.567492 2.776465 3.957212 9.111143 8.538322 10.522805 7.207719 11.293880 6.977180 12.728766 5.891292 13.613765 3.455647 2.177667 3.923310 1.095726 3.441024 2.176353 2.694135 2.568933 9.280581 8.503063 9.343993 8.557087 11.181279 10.546431 7.432134 6.410328 10.815619 11.426783 7.935751 6.993166 13.271929 12.750846 6.123005 6.105077 14.630390 13.261851 13.764840 5.016632 0.000000 4.663514 5.333134 2.634662 9.663310 8.750310 11.152118 7.229327 12.161492 6.503305 13.622161 4.976538 14.682495 3.453081 3.938293 2.186148 3.439817 1.094854 2.164150 2.718532 6.205293 9.549519 9.521111 9.112283 9.068409 11.430910 11.408735 7.083682 7.020377 12.056524 12.069007 6.970328 6.915898 13.843888 13.833955 4.729026 4.720007 15.698648 14.639702 14.647466 2.514566 4.330624 0.000000 6.220515 5.026107 2.069791 11.065509 10.430978 12.539006 8.987828 13.326399 8.604748 14.802628 7.282577 15.682484 4.878609 4.051785 4.639775 2.647155 3.483231 2.194420 1.121719 4.915950 11.102012 10.548347 11.123084 10.554993 13.113997 12.650406 9.043180 8.329393 12.907206 13.352698 9.422355 8.746263 15.285795 14.899474 7.311677 7.293791 16.723671 15.371044 15.746185 5.604552 2.358422 3.819888 0.000000 4.630513 2.134301 6.202310 7.875594 7.615425 9.174450 6.528522 9.741894 6.737625 11.127496 6.086402 11.877236 4.105506 2.766542 5.136391 2.867872 5.186974 4.225930 4.957476 1.107661 8.134069 7.063699 8.590175 7.569663 9.994379 9.145984 6.850793 5.516050 9.103647 9.946938 7.818776 6.681838 11.806914 11.107202 6.643094 6.374296 12.879952 11.400304 12.085289 6.140450 2.364141 6.206602 4.562569 0.000000 4.629798 2.134401 6.205901 8.442243 7.916166 9.665254 6.878905 10.426964 6.745608 11.732362 6.092132 12.628262 4.106600 2.767449 5.138819 2.870085 5.190116 4.229036 4.960893 1.107660 8.869581 7.711795 8.838219 7.662645 10.431060 9.467484 7.408183 5.952797 9.849534 10.771534 7.804025 6.441676 12.365703 11.572874 6.398746 6.632620 13.572609 12.194726 12.952510 6.142969 2.366500 6.210099 4.565998 1.810714 0.000000 4.498926 2.046463 7.555309 7.132659 6.839516 8.262225 6.014825 8.891130 6.231962 10.159810 5.932268 10.979522 4.443311 3.318638 5.733810 3.952409 6.117371 5.372151 6.306420 1.099495 7.619312 6.283930 7.861014 6.562359 9.123914 8.043596 6.596229 4.976507 8.229979 9.281315 7.337836 5.924519 10.867412 9.986006 6.489424 6.473644 11.914015 10.489428 11.335181 6.622871 3.662609 7.200666 5.999564 1.804978 1.804784 0.000000 0.7408872 0.0776604 0.0733387 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= 234 234 234 234 234 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 14878 NPrTT= 74418 LenC2= 11210 LenP2D= 34286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.72D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 230 230 230 230 230 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.424621113094 -887.495161569002 -0.070540455908 -887.748806885215 -0.253645316213 -884.589545890333 3.159260994882 -887.545072987185 -2.955527096852 -887.850486578984 -0.305413591799 -887.864172492957 -0.013685913973 -887.865297375624 -0.001124882667 -887.865595518949 -0.000298143325 -887.865607049110 -0.000011530161 -887.865608957806 -0.000001908695 -887.865739656862 -0.000130699056 -887.865741873783 -0.000002216921 -887.865741295710 0.000000578073 -887.865741997259 -0.000000701549 -887.865742009754 -0.000000012494 -887.865742010022 -0.000000000269 -887.865742010061 -0.000000000039 -887.865742010082 -0.000000000021 -887.865742010 19 8.842148720311e+02 -4.933805196833e+03 1.729152152422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56016375e+00 1.46076160e-01 -7.90242154e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005371127 -0.000039445 0.000041695 -0.004639416 -0.000502322 -0.001646010 0.048096767 -0.029604496 0.045882659 -0.001362179 -0.002587332 -0.005473559 0.002260430 0.003339364 0.004928127 0.001447728 0.003037621 0.005364777 0.000848822 0.000545245 -0.004083426 -0.002607264 -0.002300018 -0.005032733 -0.002383987 -0.007041330 -0.000085820 -0.000841148 0.000608615 0.000481549 -0.000932016 0.002109011 -0.012446344 -0.006023324 0.000936889 -0.001360354 0.004854554 0.016032703 -0.009966470 -0.011460919 -0.012313724 0.004436412 0.008542969 -0.005306233 0.008178338 0.006852578 0.003196585 0.000646746 -0.002707141 -0.014312848 0.010048966 0.011679680 0.012808296 -0.004750686 -0.044970604 0.016003179 -0.033591131 -0.014102149 -0.003340874 -0.003962708 -0.000454704 -0.001755010 0.001093275 0.000501542 0.001357817 -0.001062342 -0.000564847 -0.002039000 0.000992912 0.000597050 0.001420097 -0.000682445 -0.000588908 -0.001777173 0.001009900 0.000452973 0.001649293 -0.001005380 -0.000929397 -0.002076577 0.001249459 -0.000193792 -0.000366095 -0.001145369 0.000594419 0.001831180 -0.001066831 -0.000500854 -0.001823703 0.001224714 -0.002300329 -0.000903855 0.002266126 0.001972400 -0.002267328 0.005173986 0.000492687 -0.001309847 0.000551613 0.001109647 0.000735454 -0.000683876 0.001134697 -0.004306454 0.001783596 -0.002142891 -0.002835642 0.004051525 -0.006755815 0.000606620 -0.002224220 0.002796427 0.006255320 0.000276243 0.000058304 -0.003186754 0.006086690 -0.002686936 -0.004219522 0.001975729 0.002844573 0.004847603 -0.002587942 0.001889049 0.001239608 -0.000117997 0.001295289 0.010638095 -0.007860290 0.003728040 0.008246496 0.002622657 0.007416373 0.001895269 -0.005471009 0.003052749 0.006875223 -0.004060754 0.048096767 0.009225875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.879934979004 -887.880004763659 -0.000069784654 -887.879817416689 0.000187346969 -887.879819158034 -0.000001741344 -887.879817815001 0.000001343033 -887.879819757019 -0.000001942018 -887.879819807473 -0.000000050454 -887.879819809637 -0.000000002164 -887.879819809669 -0.000000000032 -887.879819809682 -0.000000000013 -887.879819810 10 8.833390356520e+02 -4.908814016063e+03 1.717124818342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212178 IEndB= 212178 NGot= 402653184 MDV= 402521403 LenX= 402521403 LenY= 402457458 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802807 -18.800880 -18.750155 -9.980993 -9.976589 -9.974801 -9.962408 -9.957836 -9.921620 -9.918626 -9.917698 -9.914648 -9.903134 -9.889122 -9.888068 -9.886464 -9.885657 -9.884799 -9.884031 -9.878098 -0.988862 -0.970859 -0.939003 -0.788951 -0.737508 -0.721606 -0.703115 -0.695406 -0.684888 -0.652387 -0.643452 -0.612029 -0.584292 -0.571357 -0.549352 -0.524217 -0.515031 -0.512496 -0.508372 -0.492165 -0.460279 -0.452697 -0.433620 -0.426248 -0.422865 -0.419504 -0.411739 -0.404134 -0.390534 -0.380202 -0.377828 -0.371074 -0.369341 -0.361613 -0.359415 -0.349093 -0.342206 -0.339891 -0.332728 -0.329122 -0.314641 -0.310150 -0.306329 -0.296750 -0.289049 -0.287296 -0.285033 -0.281262 -0.279205 -0.276470 -0.273522 -0.270692 -0.257975 -0.226134 -0.196935 -0.191420 -0.090530 -0.040456 0.004154 0.022624 0.058548 0.076516 0.082071 0.084746 0.089375 0.091078 0.098036 0.105262 0.107488 0.111605 0.123093 0.124620 0.138325 0.138697 0.141874 0.147923 0.151649 0.155129 0.159259 0.160513 0.161581 0.162739 0.165039 0.173476 0.177958 0.180084 0.183746 0.184541 0.187915 0.196186 0.199488 0.209725 0.213016 0.218030 0.224577 0.226841 0.233099 0.237000 0.242536 0.245059 0.252142 0.254969 0.257851 0.264050 0.270497 0.275712 0.280147 0.286975 0.294675 0.301844 0.305138 0.306530 0.308694 0.309672 0.318365 0.321496 0.326733 0.330670 0.340343 0.343191 0.356680 0.363401 0.366143 0.374201 0.378180 0.382159 0.393012 0.396220 0.403104 0.412330 0.413298 0.418777 0.423878 0.427207 0.431505 0.441159 0.452003 0.454973 0.465796 0.475465 0.494171 0.496521 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13234 0.85932 0.94696 0.90891 1.06213 1.11254 1.25259 0.26051 0.27356 0.42435 1.13234 0.85934 0.94769 0.90119 1.16625 1.04960 1.21075 0.37028 0.22054 0.38517 1.13256 0.85914 0.97812 0.86418 1.16834 1.19903 0.98965 0.32807 0.37891 0.32298 1.17431 0.81421 0.72342 0.61998 0.86292 0.88809 0.90044 0.06314 0.15412 0.18318 1.17431 0.81422 0.72349 0.62017 0.86187 0.88839 0.90173 0.05924 0.14557 0.18223 1.17431 0.81422 0.72394 0.61749 0.86238 0.88806 0.90065 0.06309 0.14832 0.17908 1.17429 0.81424 0.72364 0.61831 0.86283 0.89742 0.89791 0.05956 0.15664 0.16260 1.17432 0.81424 0.72488 0.61179 0.86194 0.88715 0.90014 0.05102 0.15055 0.17743 1.17428 0.81416 0.72355 0.63661 0.84874 0.89974 0.91770 0.04712 0.15949 0.19478 1.17431 0.81428 0.72450 0.60695 0.85794 0.88803 0.90259 0.07395 0.13861 0.17528 1.17443 0.81409 0.74622 0.63781 0.90600 0.74578 0.92500 0.11949 0.07725 0.17546 1.17426 0.81436 0.72498 0.68415 0.90042 0.89059 0.90755 0.19906 0.18434 0.21663 1.17442 0.81394 0.77548 0.31242 0.78454 0.90439 0.85140 0.00980 -0.02813 0.14084 1.17439 0.81393 0.76908 0.33055 0.86981 0.86173 0.81870 0.03756 -0.00998 0.13871 1.17431 0.81412 0.74699 0.52972 0.90614 0.90739 0.82876 -0.00050 0.18613 0.21887 1.17431 0.81401 0.74437 0.56270 0.89449 0.91100 0.83056 0.14701 0.19083 0.23444 1.17437 0.81398 0.74995 0.59032 0.91418 0.89106 0.80452 0.13783 0.12945 0.19989 1.17434 0.81395 0.75387 0.42868 0.89550 0.89145 0.83067 -0.10762 -0.17779 0.07712 1.17462 0.81393 0.79159 0.48933 0.87675 0.88524 0.72823 0.11123 0.17977 0.16816 1.17435 0.81431 0.74841 0.68932 0.96497 0.74548 0.92497 0.21710 0.08423 0.17374 0.51373 0.29521 0.51352 0.29058 0.51387 0.30079 0.51361 0.29128 0.51366 0.29811 0.51364 0.29626 0.51357 0.30357 0.51138 0.25580 0.51351 0.29804 0.51353 0.29885 0.51073 0.29533 0.51089 0.26801 0.51418 0.29127 0.51416 0.29095 0.51479 0.26358 0.51341 0.27693 0.51140 0.27341 0.51095 0.27927 0.51096 0.27930 0.51627 0.22352 0.51335 0.23962 0.50980 0.22025 0.51312 0.32998 0.51145 0.26634 0.51143 0.26605 0.51262 0.23822 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233207 -0.243153 -0.220964 -0.383809 -0.371210 -0.371537 -0.367450 -0.353466 -0.416166 -0.356426 -0.321521 -0.696333 0.260892 0.195518 -0.311929 -0.503718 -0.405557 0.419826 -0.218861 -0.536875 0.191054 0.195904 0.185341 0.195106 0.188231 0.190104 0.182854 0.232821 0.188446 0.187623 0.193946 0.221096 0.194550 0.194893 0.221626 0.209659 0.215190 0.209779 0.209745 0.260213 0.247030 0.269947 0.156900 0.222209 0.222518 0.249161 0.00000 -1.69419978e+00 1.43099266e-01 -6.19258558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3062 0.3637 -1.5740 4.5993 -166.2170 -105.4604 -122.6667 8.6546 -13.3027 -8.6253 -34.7690 25.9877 8.7814 8.6546 -13.3027 -8.6253 -308.3875 4.1338 -15.8206 71.2571 26.2844 -103.3733 11.9890 4.5126 -16.7223 -19.7912 -20905.6380 -1415.3588 -599.8444 243.0710 -504.2573 74.7138 66.5500 167.2437 107.1288 -3008.0924 -3101.0680 -323.2057 -83.6276 47.4956 16.4904 0 -887.8798198 8.568E-9 6.689E-6 -25.8499087,19.3211844,6.5287243,6.4344847,-9.8902643,-6.4127197 C01 [X(C17H26O3)] -1.6941998 0.1430993 -0.6192586 @ -0.000003805 0.000010257 0.000021323 -0.000006227 -0.000003611 -0.000001012 -0.000011155 0.000012141 -0.000026281 -0.000001859 0.000000405 -0.000000363 0.000006648 -0.000000658 0.000002868 0.000003035 -0.000002375 -0.000000283 -0.000006053 0.000004328 -0.000001501 -0.000003187 0.000001295 0.000000664 -0.000005084 -0.000011152 -0.000003754 0.000001452 -0.000004805 0.000004004 0.000011191 0.000000587 -0.000019900 -0.000004393 0.000004568 -0.000002125 0.000012831 -0.000003266 -0.000005083 0.000005169 -0.000001178 0.000000851 -0.000006328 0.000003074 0.000002010 -0.000010227 0.000002499 -0.000006301 0.000001688 0.000008619 -0.000000890 0.000004577 -0.000018957 -0.000003655 0.000008742 0.000002984 0.000044313 -0.000000487 0.000010913 -0.000008419 -0.000000003 0.000001029 0.000000579 -0.000000662 -0.000002392 0.000000631 -0.000001345 0.000000123 -0.000000081 -0.000000934 -0.000001460 -0.000000500 0.000001711 0.000000073 0.000000105 -0.000000602 -0.000000697 0.000001619 0.000000388 0.000001140 0.000000442 -0.000001231 -0.000002058 0.000002405 -0.000001236 -0.000002293 0.000001999 0.000000298 -0.000001093 0.000000761 -0.000002896 0.000002117 -0.000002778 -0.000000503 -0.000000073 0.000003615 0.000000750 0.000000556 -0.000000749 0.000000435 0.000000534 0.000000792 0.000006637 -0.000001408 0.000008798 -0.000001846 -0.000000213 -0.000000828 -0.000000130 -0.000002757 0.000003423 -0.000003005 -0.000003124 0.000000176 0.000002963 0.000000089 0.000000712 0.000001521 -0.000000860 -0.000001504 0.000003021 0.000000745 -0.000001862 -0.000004772 -0.000003381 -0.000001564 0.000004969 0.000001250 -0.000013446 0.000000331 -0.000001860 -0.000000512 0.000000160 -0.000000035 0.000001765 -0.000000550 0.000000376 -0.000000468 252.18009999999987 AuxInfo=1/0/N:12,20,10,8,6,4,5,7,9,17,15,11,16,19,18,13,14,3,2,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:46OOO1CCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s13;s14;s15;s16s17;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000287530 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:12,20,10,8,6,4,5,7,9,17,15,11,16,19,18,13,14,3,2,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:46OOO1CCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s13;s14;s15;s16s17;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23035.inp" -scrdir="/scratch/" chk=000287530-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 000287530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000165 0.000041 0.068481 0.025450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.437189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1420.4703232880 252 584 252 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,20,10,8,6,4,5,7,9,17,15,11,16,19,18,13,14,3,2,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:46OOO1CCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s13;s14;s15;s16s17;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.638535 0.000000 6.535982 6.157314 0.000000 5.391731 6.562383 11.561019 0.000000 4.391310 5.975357 10.797728 1.545159 0.000000 6.792165 7.894022 13.071456 1.545471 2.581504 0.000000 2.987114 4.817273 9.279348 2.579686 1.544770 3.963089 0.000000 7.912909 8.739108 13.952087 2.583339 3.965444 1.545288 5.163014 0.000000 2.420160 4.754473 8.714942 3.955894 2.570674 5.152150 1.544337 6.501372 0.000000 9.293437 10.117540 15.445812 3.966588 5.164087 2.582593 6.509648 1.545939 7.734698 0.000000 1.482350 4.119661 7.238943 5.153042 3.945941 6.494218 2.573582 7.736258 1.529307 9.062754 0.000000 10.459293 11.088498 16.395660 5.160542 6.506666 3.961538 7.740194 2.577214 9.062536 1.544034 10.313371 0.000000 1.387516 2.397070 5.156434 6.632063 5.731016 8.079146 4.273728 9.116672 3.726527 10.540351 2.462729 11.639023 0.000000 2.391877 1.398102 4.887567 7.189241 6.469329 8.613132 5.107554 9.524813 4.799651 10.952056 3.757526 11.958358 1.437773 0.000000 2.485608 3.705107 4.345437 7.585215 6.624521 9.049840 5.119634 10.112297 4.398051 11.545584 2.898706 12.655916 1.418311 2.468586 0.000000 3.684385 2.490359 3.686826 8.517721 7.840828 9.963864 6.441713 10.819543 6.102973 12.268732 4.916579 13.221305 2.454900 1.406215 2.827788 0.000000 3.752127 4.238281 2.941516 8.855930 7.972134 10.344586 6.455312 11.340133 5.798534 12.801067 4.305220 13.854483 2.453213 2.843732 1.406812 2.456190 0.000000 4.222789 3.774589 2.434860 9.278453 8.514200 10.765046 7.030003 11.670543 6.532056 13.141957 5.145988 14.124789 2.837816 2.460011 2.445680 1.424858 1.415434 0.000000 5.699174 4.993404 1.263219 10.692301 9.974122 12.187399 8.485932 13.042253 8.003556 14.526853 6.598161 15.461494 4.314959 3.800137 3.805127 2.503250 2.518970 1.477267 0.000000 4.103497 1.465246 6.457375 7.518263 7.110802 8.768274 6.081528 9.462626 6.148407 10.801384 5.583943 11.655677 3.737521 2.442586 4.910136 2.880911 5.137892 4.305452 5.207241 0.000000 5.612294 6.906623 11.481633 1.110288 2.180198 2.179896 2.804756 2.812294 4.243581 4.252606 5.269975 5.276903 6.757079 7.386482 7.575454 8.647276 8.811540 9.299590 10.680845 7.900970 0.000000 5.210323 5.942799 11.220484 1.109925 2.179407 2.180823 2.810834 2.812955 4.247790 4.257803 5.282550 5.281133 6.368732 6.714694 7.449091 8.016399 8.640975 8.899587 10.275808 6.748937 1.775699 0.000000 4.985856 6.863202 11.318693 2.179541 1.110774 2.804332 2.182597 4.248756 2.799676 5.273696 4.227340 6.679480 6.320027 7.219723 7.044748 8.571110 8.428277 9.115816 10.581054 8.073965 2.538948 3.094888 0.000000 4.515249 5.878117 11.038475 2.179247 1.110213 2.813858 2.179479 4.254710 2.798110 5.287061 4.231980 6.689857 5.888809 6.516056 6.894891 7.919066 8.235378 8.692286 10.156690 6.936907 3.095169 2.530275 1.776816 0.000000 7.186192 8.582059 13.497647 2.179990 2.809968 1.110430 4.248451 2.179718 5.266648 2.807451 6.663794 4.247754 8.501588 9.185147 9.355302 10.542620 10.693157 11.240429 12.682122 9.562897 2.534545 3.095940 2.574746 3.140404 0.000000 6.878040 7.828683 13.277912 2.180375 2.809608 1.110348 4.253424 2.179843 5.270705 2.813559 6.674762 4.251973 8.197693 8.655578 9.254694 10.033213 10.554582 10.913408 12.344609 8.636864 3.095660 2.537069 3.124145 2.585000 1.776013 0.000000 3.378423 5.288264 9.189081 2.810606 2.180104 4.249768 1.110633 5.281496 2.180373 6.686353 2.805754 7.817758 4.475002 5.392718 5.113075 6.622979 6.402566 7.067641 8.481212 6.560614 2.577844 3.140030 2.536620 3.095600 4.436896 4.786675 0.000000 2.627074 3.922016 8.835664 2.819875 2.184537 4.264224 1.106565 5.295967 2.171869 6.705743 2.804804 7.836291 3.835020 4.400797 4.897379 5.748950 6.139720 6.506264 7.939798 5.093762 3.137094 2.596457 3.099638 2.537215 4.794168 4.460377 1.778098 0.000000 7.796740 8.289522 13.678869 2.816908 4.257361 2.181242 5.288468 1.110283 6.688503 2.179846 7.829541 2.803452 8.933683 9.178305 10.017849 10.436109 11.180528 11.378845 12.710352 8.868668 3.142267 2.590266 4.787321 4.447337 3.096255 2.534109 5.471259 5.186707 0.000000 8.062714 8.996599 13.883109 2.810683 4.253488 2.181055 5.278094 1.110355 6.680172 2.179559 7.813770 2.803229 9.205443 9.671092 10.102846 10.918092 11.302944 11.684054 13.029299 9.764873 2.582580 3.132367 4.445810 4.789062 2.538517 3.096212 5.160403 5.469087 1.775795 0.000000 3.374981 5.827713 9.341170 4.252566 2.810676 5.278161 2.185896 6.687597 1.109651 7.819230 2.144430 9.197474 4.572541 5.764703 4.997520 7.008571 6.399822 7.288888 8.737872 7.237964 4.444586 4.789799 2.581624 3.135356 5.156311 5.457097 2.536240 3.092810 7.046715 6.812317 0.000000 2.632058 4.627231 9.002124 4.252503 2.809992 5.282412 2.184356 6.690984 1.107242 7.827318 2.156530 9.204403 3.957162 4.855679 4.786748 6.195616 6.146268 6.753859 8.221060 5.942676 4.785503 4.445751 3.133899 2.580439 5.460214 5.165375 3.098355 2.529815 6.819750 7.041618 1.780811 0.000000 9.578933 10.657347 15.800690 4.248801 5.276895 2.808061 6.681095 2.178109 7.805668 1.109357 9.178627 2.181928 10.860938 11.401047 11.779513 12.736654 13.077147 13.527089 14.937170 11.450511 4.438320 4.786423 5.150308 5.464053 2.575570 3.135666 6.799898 7.048610 3.093437 2.532963 7.731838 7.943500 0.000000 9.357187 10.068917 15.622648 4.253686 5.280717 2.808762 6.690097 2.178581 7.813542 1.109382 9.192866 2.181738 10.632648 10.987353 11.707660 12.327228 12.972501 13.265501 14.660962 10.697919 4.786240 4.451658 5.448221 5.167998 3.126699 2.583003 7.039392 6.832850 2.534022 3.093603 7.939667 7.748334 1.774574 0.000000 2.121127 4.624504 7.087200 6.086424 4.758432 7.338731 3.536670 8.657384 2.192065 9.920709 1.109010 11.228053 2.751091 4.094240 2.844517 5.109760 4.187046 5.156757 6.553579 6.066490 6.248138 6.274252 4.896207 4.920413 7.424071 7.446908 3.810905 3.833113 8.796492 8.771453 2.466902 2.516675 9.977839 10.000621 0.000000 2.122408 4.610368 7.072724 5.283410 4.254034 6.690229 2.811308 7.827726 2.190860 9.206863 1.109946 10.384073 2.742077 4.080064 2.837304 5.093393 4.175974 5.141654 6.537517 6.049867 5.164385 5.463756 4.452976 4.785089 6.811773 7.042683 2.586621 3.118166 7.957852 7.746964 2.544084 3.092803 9.288532 9.465864 1.807951 0.000000 11.417549 12.066244 17.441589 6.100270 7.360963 4.781178 8.670188 3.540677 9.930980 2.204747 11.235555 1.105684 12.627864 12.958624 13.650055 14.239497 14.870458 15.153241 16.502728 12.623329 6.265274 6.271703 7.455279 7.469408 4.934661 4.941437 8.785738 8.806953 3.820500 3.819331 10.011837 10.021465 2.529648 2.530518 12.113208 11.339992 0.000000 10.413712 10.778961 16.207968 5.322261 6.726843 4.285258 7.865707 2.845149 9.237079 2.198153 10.424829 1.106501 11.539133 11.726776 12.623952 12.952258 13.767989 13.928384 15.226321 11.218651 5.502392 5.208863 7.069891 6.849265 4.813288 4.474055 7.989796 7.805277 2.618609 3.167143 9.499520 9.335748 3.108344 2.547375 11.375849 10.525024 1.787203 0.000000 10.613253 11.332314 16.378837 5.317100 6.722942 4.284129 7.856779 2.843560 9.229408 2.198241 10.410989 1.106494 11.749578 12.115966 12.689472 13.343141 13.865563 14.177504 15.492225 11.941117 5.199089 5.497949 6.840905 7.076092 4.472505 4.816109 7.776843 7.994574 3.164544 2.616563 9.324656 9.498582 2.548922 3.108309 11.354648 10.363446 1.787232 1.785576 0.000000 2.761214 4.576419 5.018768 7.487845 6.435440 8.917932 4.962154 10.044349 4.091212 11.445846 2.571252 12.604981 2.180760 3.461500 1.093364 3.921147 2.165595 3.433224 4.682186 5.876092 7.416092 7.512277 6.689293 6.783142 9.095992 9.175906 4.859004 4.980005 10.069919 9.989562 4.467406 4.610011 11.577998 11.648237 2.329736 2.331120 13.577408 12.668370 12.601960 0.000000 4.567492 2.776465 3.957211 9.111143 8.538322 10.522805 7.207719 11.293881 6.977180 12.728766 5.891292 13.613765 3.455647 2.177667 3.923310 1.095726 3.441024 2.176352 2.694135 2.568933 9.280581 8.503063 9.343993 8.557087 11.181279 10.546432 7.432134 6.410329 10.815620 11.426783 7.935751 6.993166 13.271929 12.750846 6.123005 6.105078 14.630391 13.261852 13.764840 5.016633 0.000000 4.663514 5.333134 2.634662 9.663310 8.750310 11.152118 7.229326 12.161492 6.503304 13.622161 4.976538 14.682495 3.453081 3.938293 2.186148 3.439818 1.094854 2.164150 2.718532 6.205293 9.549519 9.521111 9.112283 9.068409 11.430910 11.408735 7.083682 7.020377 12.056524 12.069007 6.970329 6.915898 13.843888 13.833955 4.729026 4.720007 15.698648 14.639702 14.647466 2.514566 4.330624 0.000000 6.220515 5.026106 2.069791 11.065509 10.430978 12.539005 8.987827 13.326398 8.604748 14.802628 7.282577 15.682484 4.878608 4.051784 4.639775 2.647155 3.483231 2.194419 1.121719 4.915950 11.102011 10.548347 11.123083 10.554993 13.113996 12.650405 9.043179 8.329392 12.907206 13.352698 9.422355 8.746262 15.285794 14.899473 7.311677 7.293791 16.723671 15.371044 15.746185 5.604552 2.358421 3.819888 0.000000 4.630514 2.134301 6.202311 7.875594 7.615425 9.174450 6.528522 9.741894 6.737625 11.127496 6.086402 11.877235 4.105506 2.766542 5.136392 2.867873 5.186975 4.225930 4.957476 1.107660 8.134069 7.063699 8.590175 7.569663 9.994379 9.145984 6.850793 5.516050 9.103647 9.946938 7.818777 6.681838 11.806914 11.107201 6.643095 6.374297 12.879952 11.400304 12.085289 6.140451 2.364143 6.206603 4.562569 0.000000 4.629798 2.134400 6.205901 8.442243 7.916166 9.665254 6.878905 10.426964 6.745607 11.732361 6.092132 12.628262 4.106600 2.767449 5.138818 2.870085 5.190116 4.229035 4.960892 1.107660 8.869581 7.711795 8.838219 7.662645 10.431061 9.467484 7.408183 5.952796 9.849534 10.771533 7.804025 6.441676 12.365703 11.572874 6.398746 6.632620 13.572608 12.194726 12.952510 6.142969 2.366500 6.210099 4.565997 1.810714 0.000000 4.498926 2.046463 7.555310 7.132658 6.839516 8.262224 6.014825 8.891130 6.231962 10.159809 5.932268 10.979521 4.443312 3.318638 5.733810 3.952408 6.117371 5.372151 6.306420 1.099495 7.619311 6.283929 7.861013 6.562359 9.123914 8.043596 6.596229 4.976507 8.229980 9.281314 7.337836 5.924518 10.867412 9.986006 6.489425 6.473645 11.914015 10.489428 11.335182 6.622871 3.662609 7.200666 5.999564 1.804978 1.804785 0.000000 C17H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,20,10,8,6,4,5,7,9,17,15,11,16,19,18,13,14,3,2,1/CRV:10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1/rA:46OOO1CCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s13;s14;s15;s16s17;s3s18;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7408871 0.0776604 0.0733387 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= 14878 NPrTT= 74418 LenC2= 11210 LenP2D= 34286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.72D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 230 230 230 230 230 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -887.456757229466 -887.489548134160 -0.032790904694 -887.726117918098 -0.236569783938 -884.742761148685 2.983356769413 -887.579310881064 -2.836549732379 -887.864674105819 -0.285363224755 -887.877854417552 -0.013180311732 -887.879443592691 -0.001589175140 -887.879881733430 -0.000438140738 -887.879896070474 -0.000014337044 -887.879806190294 0.000089880180 -887.879806655463 -0.000000465169 -887.879805911938 0.000000743524 -887.879808497078 -0.000002585140 -887.879808599427 -0.000000102349 -887.879808606070 -0.000000006643 -887.879808606296 -0.000000000226 -887.879808606338 -0.000000000042 -887.879808606344 -0.000000000005 -887.879808606 19 8.833389483009e+02 -4.908813732815e+03 1.717124652620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212602 IEndB= 212602 NGot= 402653184 MDV= 402520979 LenX= 402520979 LenY= 402457034 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 6.36D+02 1.70D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.90D+02 2.70D+00. 138 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.10D+00 8.89D-02. 136 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.73D-04 2.98D-03. 68 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 5.15D-08 2.35D-05. 7 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.28D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.67D-15 3.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 627 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.762 4.684 196.182 30.248 -7.334 138.993 489.924 15.165 353.548 89.519 -27.496 241.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3978.300S 2018-04-15T10:12:52.000+02:00 -18.80280 -18.80088 -18.75016 -9.98099 -9.97661 -9.97480 -9.96241 -9.95783 -9.92163 -9.91863 -9.91770 -9.91466 -9.90314 -9.88912 -9.88807 -9.88646 -9.88566 -9.88480 -9.88403 -9.87810 -0.98886 -0.97086 -0.93900 -0.78895 -0.73751 -0.72161 -0.70311 -0.69541 -0.68489 -0.65239 -0.64345 -0.61203 -0.58429 -0.57136 -0.54935 -0.52422 -0.51503 -0.51250 -0.50837 -0.49217 -0.46028 -0.45270 -0.43362 -0.42625 -0.42286 -0.41950 -0.41174 -0.40413 -0.39053 -0.38020 -0.37783 -0.37108 -0.36934 -0.36162 -0.35942 -0.34909 -0.34221 -0.33989 -0.33273 -0.32912 -0.31464 -0.31015 -0.30633 -0.29675 -0.28905 -0.28730 -0.28503 -0.28126 -0.27921 -0.27647 -0.27352 -0.27069 -0.25797 -0.22613 -0.19694 -0.19142 -0.09053 -0.04046 0.00415 0.02262 0.05855 0.07651 0.08208 0.08474 0.08937 0.09107 0.09802 0.10526 0.10748 0.11160 0.12309 0.12462 0.13832 0.13870 0.14187 0.14791 0.15164 0.15513 0.15926 0.16051 0.16159 0.16273 0.16503 0.17347 0.17796 0.18008 0.18374 0.18453 0.18792 0.19619 0.19949 0.20972 0.21300 0.21802 0.22457 0.22684 0.23310 0.23700 0.24254 0.24507 0.25211 0.25496 0.25784 0.26405 0.27049 0.27571 0.28015 0.28697 0.29466 0.30185 0.30513 0.30651 0.30869 0.30966 0.31836 0.32148 0.32673 0.33067 0.34031 0.34318 0.35667 0.36341 0.36614 0.37420 0.37819 0.38210 0.39301 0.39620 0.40305 0.41232 0.41330 0.41876 0.42386 0.42719 0.43150 0.44114 0.45198 0.45493 0.46580 0.47547 0.49417 0.49652 0.50063 0.50644 0.51677 0.52841 0.54442 0.55082 0.55195 0.57989 0.59077 0.62206 0.64047 0.64366 0.65620 0.69698 0.71749 0.73219 0.74123 0.75197 0.76547 0.80977 0.82939 0.83126 0.84271 0.85701 0.86400 0.86947 0.88674 0.90843 0.92069 0.94705 0.95699 0.96723 0.97871 0.98097 0.98488 1.00359 1.01130 1.02034 1.02276 1.03279 1.03990 1.05452 1.05824 1.08381 1.08590 1.08916 1.09793 1.11620 1.13592 1.14282 1.14583 1.16066 1.16807 1.17752 1.18021 1.18934 1.20234 1.22174 1.25303 1.26297 1.30220 1.32381 1.35285 1.38616 1.44547 1.46758 1.54021 1.67717 1.77737 1.81028 22.25726 22.47743 22.49734 22.50803 22.52860 22.55795 22.57086 22.59495 22.60413 22.63321 22.65734 22.66206 22.67617 22.68717 22.69240 22.71311 22.77666 41.53289 41.55372 41.56310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.233175 -0.243105 -0.220955 -0.383837 -0.371231 -0.371560 -0.367404 -0.353476 -0.416372 -0.356356 -0.321492 -0.696444 0.261007 0.195549 -0.312034 -0.503877 -0.405470 0.419809 -0.218864 -0.536921 0.191057 0.195925 0.185357 0.195106 0.188248 0.190105 0.182854 0.232848 0.188461 0.187624 0.193998 0.221144 0.194541 0.194873 0.221612 0.209652 0.215213 0.209807 0.209770 0.260207 0.247072 0.269928 0.156890 0.222225 0.222526 0.249166 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 O O O C C C C C C C C C C C C C C C C C -0.233175 -0.243105 -0.220955 0.003144 0.009232 0.006793 0.048299 0.022609 -0.001230 0.033058 0.109772 -0.061655 0.261007 0.195549 -0.051827 -0.256805 -0.135542 0.419809 -0.061975 0.156996 0.00000 -1.67877698e+00 3.22054432e-01 -5.93601538e-01 2.91761537e+02 4.68404268e+00 1.96182434e+02 3.02477772e+01 -7.33434788e+00 1.38993257e+02 -4.6602 -0.0004 0.0006 0.0012 2.8496 7.0779 14.4246 16.1184 38.4640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2180 15.9368 37.7937 43.2296 51.9548 80.6178 89.3282 92.6014 100.1417 113.8215 117.5096 138.1696 142.5829 154.6306 160.9791 170.9660 222.3146 229.9863 241.9733 252.4588 282.5244 286.6480 295.8326 335.4561 344.1264 388.6824 429.1333 451.8462 465.4748 488.2535 520.7642 585.0798 592.2583 624.7530 721.4983 722.2943 730.9842 742.5521 755.1057 762.2128 796.5462 820.8042 849.9604 855.7221 887.9849 892.7345 901.0371 914.9600 950.9021 953.8374 989.7447 998.9870 999.2522 1001.1135 1014.3916 1049.1877 1059.3702 1079.6572 1081.6674 1090.4697 1112.6661 1118.4893 1123.9778 1145.9497 1156.0407 1177.8389 1187.6616 1203.9705 1221.1552 1224.6770 1236.8053 1260.1332 1263.3851 1270.3566 1280.4914 1285.8488 1289.3878 1293.2762 1297.8309 1305.2644 1334.9907 1352.4425 1354.4184 1357.1313 1366.9464 1368.2220 1388.2742 1404.4561 1421.6612 1443.8748 1448.9639 1460.4068 1460.7114 1464.9516 1468.2054 1469.8246 1471.2659 1471.6514 1478.2083 1478.7063 1485.1126 1488.5409 1507.2763 1570.8658 1596.5216 1619.5076 2849.6684 2948.1341 2949.8292 2952.2767 2953.2578 2958.3950 2958.8374 2964.4698 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