Gaussian 09 GINC-KIMIK2024 CBGUSER 000244495 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:10,11,13,6,7,18,16,17,14,15,4,5,9,12,8,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,14.3/rA:42OOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s6;s7;s9;s9;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17831.inp" -scrdir="/scratch/" chk=000244495.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244495 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 16 16 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 4 8 5 8 4 5 6 7 19 20 21 22 10 23 24 11 25 26 9 27 12 13 28 29 30 31 32 33 34 14 15 35 36 37 16 38 17 39 18 40 18 41 42 1.4418 1.4331 1.4433 1.434 1.5504 1.5496 1.5447 1.5448 1.1021 1.1057 1.1042 1.1023 1.5248 1.1167 1.1063 1.5258 1.108 1.1094 1.5444 1.1087 1.5142 1.5315 1.1244 1.0968 1.0951 1.0968 1.0974 1.0964 1.0951 1.4034 1.4032 1.0968 1.0943 1.0994 1.398 1.0878 1.3964 1.093 1.3978 1.088 1.399 1.088 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 6 1 1 1 3 3 19 2 2 2 3 3 21 3 3 3 10 10 23 3 3 3 11 11 25 1 1 1 2 2 9 8 8 8 12 12 13 6 6 6 29 29 30 7 7 7 32 32 33 9 9 14 9 9 9 35 35 36 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 5 6 7 6 7 7 3 19 20 19 20 20 3 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 2 9 27 9 27 27 12 13 28 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 35 36 37 36 37 37 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 114.4386 114.18 106.6991 109.7552 108.6044 108.7804 109.6911 113.1119 110.7737 108.8178 101.8249 112.5513 112.3472 109.9685 110.8236 101.8783 108.8986 112.6875 112.2748 109.7493 114.5934 107.3404 109.584 109.4875 109.6119 105.8402 113.9659 109.7393 108.8087 109.2515 109.1559 105.5794 110.0492 105.6159 109.571 108.6833 108.9694 113.8861 113.6863 109.418 105.4524 110.6303 108.5723 108.8614 111.6086 112.091 110.5772 107.9367 106.8931 107.4976 111.5449 110.9187 112.1502 107.2462 107.4651 107.2672 119.3448 121.2269 119.4152 110.9598 111.9584 110.9826 107.7709 107.2324 107.7348 120.163 120.2326 119.6025 120.2295 119.378 120.383 120.2402 119.7736 119.9861 120.2285 119.8261 119.9453 119.7226 120.1461 120.1311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 2 2 2 27 27 27 8 8 13 13 28 28 8 8 8 12 12 12 28 28 28 9 9 15 15 9 9 14 14 12 12 38 38 12 12 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 1 2 2 2 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 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 8 8 8 5 5 5 8 8 8 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 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 18 18 18 18 3 19 20 2 9 27 3 21 22 1 9 27 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 13 28 12 13 28 12 13 28 14 15 14 15 14 15 35 36 37 35 36 37 35 36 37 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 57.0821 -67.1542 176.7447 -56.3241 -173.4583 63.4771 -57.3315 -177.4434 66.6451 56.3527 171.5603 -63.8131 -53.3104 68.7677 -166.4461 64.3918 -173.5301 -48.7439 -171.4855 -49.4074 75.3788 53.5083 166.9421 -68.5152 -64.8342 48.5996 173.1423 170.9683 -75.5979 48.9448 65.9234 -55.8973 -170.3912 -177.6784 60.5009 -53.993 -55.5323 -177.353 68.1531 177.5591 54.681 -60.3843 61.2963 -61.5818 -176.6471 -60.3391 176.7828 61.7175 -58.6057 62.6096 -177.4583 62.036 -176.7486 -56.8165 177.7237 -61.0609 58.8712 56.3346 175.8169 -64.2694 179.4785 -61.0392 58.8745 -65.5305 53.9518 173.8655 60.5063 -175.2583 -58.3169 -57.5464 66.689 -176.3697 -179.2174 -54.982 61.9594 -123.7057 57.6174 112.7162 -65.9607 -6.6839 174.6392 -176.274 63.2721 -57.1515 -50.2689 -170.7227 68.8537 68.9568 -51.497 -171.9207 -178.45 2.0453 0.2511 -179.2535 178.461 -2.6593 -0.2149 178.6647 -0.0219 -179.8929 179.4859 -0.3851 -0.0508 179.8855 -178.9191 1.0172 -0.2447 179.9381 179.626 -0.1912 0.2811 -179.9017 -179.6552 0.1621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11355 LenP2D= 36778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 8.67D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00199 0.00314 0.00382 0.00400 0.00448 0.00473 0.00647 0.01159 0.01517 0.01882 0.02045 0.02080 0.02097 0.02106 0.02111 0.02116 0.02117 0.02123 0.03345 0.03459 0.03747 0.04035 0.04170 0.04643 0.04737 0.04829 0.04964 0.05080 0.05356 0.05404 0.05423 0.05528 0.05571 0.05601 0.05603 0.05648 0.05669 0.05817 0.06574 0.07685 0.08832 0.08864 0.09266 0.10284 0.11656 0.11712 0.12065 0.12450 0.12638 0.13024 0.14851 0.15556 0.15723 0.15803 0.15908 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16010 0.16040 0.16072 0.16073 0.16252 0.16518 0.19039 0.20762 0.20960 0.21996 0.22012 0.22208 0.22418 0.23657 0.26127 0.26872 0.26919 0.28069 0.28696 0.29225 0.29727 0.29882 0.30274 0.31080 0.31782 0.32350 0.32688 0.32817 0.32991 0.33027 0.33116 0.33248 0.33389 0.33448 0.33847 0.33969 0.34028 0.34050 0.34071 0.34160 0.34184 0.34277 0.34328 0.34909 0.35032 0.35045 0.35058 0.35154 0.36004 0.37037 0.39067 0.40369 0.41595 0.42789 0.45407 0.45811 0.45948 0.48882 RFO step: Lambda=-3.38539993D-08. 1 2 0.00055782 0.00000023 0.00000021 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.79027 2.75584 2.79116 2.76407 2.93791 2.93986 2.94509 2.94412 2.10719 2.08173 2.08262 2.10715 2.91746 2.08884 2.09527 2.92093 2.09893 2.09497 2.91168 2.11845 2.89266 2.92950 2.09337 2.08861 2.09015 2.08868 2.08717 2.08875 2.08871 2.67834 2.68370 2.08590 2.09142 2.08396 2.67173 2.07335 2.66889 2.06789 2.67058 2.07156 2.67365 2.07200 2.07143 1.92998 1.93212 1.84588 1.93678 1.88116 1.90505 1.91334 1.97697 1.95274 1.90697 1.83571 1.91236 1.95533 1.89858 1.94973 1.82842 1.90570 1.95406 1.91795 1.90552 2.02174 1.88133 1.89026 1.90633 1.90291 1.85407 2.01776 1.89513 1.89540 1.90070 1.89987 1.84753 1.94848 1.89472 1.89202 1.91922 1.87782 1.93171 1.98367 1.91836 1.82496 1.96093 1.87774 1.89047 1.95210 1.96061 1.91984 1.88561 1.86622 1.87537 1.94716 1.92590 1.95422 1.87765 1.88169 1.87389 2.09120 2.12511 2.06653 1.92405 1.93768 1.93473 1.88993 1.89288 1.88310 2.11374 2.08120 2.08820 2.10578 2.08237 2.09484 2.09478 2.09219 2.09621 2.10210 2.08884 2.09225 2.08343 2.09963 2.10013 1.02538 -1.09547 -3.13096 -1.03114 3.13363 1.03426 -1.02164 -3.14064 1.10342 1.03148 3.13563 -1.04238 -0.96943 1.14830 -3.02604 1.09431 -3.07114 -0.96230 -3.01490 -0.89716 1.21168 0.96673 3.01129 -1.15125 -1.11806 0.92650 3.04715 2.99040 -1.24822 0.87242 1.13363 -1.00715 -3.00626 -3.12202 1.02039 -0.97872 -0.98504 -3.12581 1.15826 -3.12516 1.01660 -0.98462 1.15684 -0.98458 -2.98581 -0.97552 -3.11694 1.16502 -1.06944 1.05451 -3.14057 1.05808 -3.10115 -1.01305 3.07713 -1.08211 1.00599 1.05867 -3.13823 -1.05208 -3.08605 -0.99977 1.08639 -1.07949 1.00679 3.09294 0.99126 -3.07725 -1.05147 -1.14502 1.06965 3.09543 3.06581 -1.00270 1.02308 -1.99976 1.17055 2.09120 -1.02168 0.01200 -3.10088 3.06803 0.97372 -1.11906 -0.98778 -3.08209 1.10831 1.08395 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0.00006 -0.00007 0.00002 -0.00004 -0.00004 0.00006 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00004 0.00008 -0.00015 0.00000 -0.00004 0.00007 0.00001 0.00008 0.00011 -0.00006 0.00010 0.00018 0.00017 0.00012 0.00025 0.00024 0.00018 0.00021 0.00020 0.00014 -0.00028 -0.00028 -0.00026 -0.00025 -0.00024 -0.00022 -0.00030 -0.00029 -0.00027 0.00005 0.00006 0.00007 0.00009 0.00010 0.00011 0.00011 0.00013 0.00014 -0.00002 -0.00005 -0.00004 -0.00004 -0.00007 -0.00006 -0.00013 -0.00015 -0.00014 0.00083 0.00083 0.00084 0.00081 0.00080 0.00081 0.00077 0.00077 0.00078 -0.00032 -0.00031 -0.00031 -0.00027 -0.00026 -0.00026 -0.00030 -0.00029 -0.00029 -0.00012 -0.00010 -0.00013 0.00006 0.00008 0.00005 -0.00015 -0.00013 -0.00016 0.00118 0.00102 0.00120 0.00104 0.00118 0.00102 -0.00064 -0.00062 -0.00061 -0.00068 -0.00067 -0.00066 -0.00064 -0.00062 -0.00061 -0.00017 -0.00019 -0.00001 -0.00003 0.00016 0.00018 0.00000 0.00002 0.00002 0.00000 0.00004 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00025 0.00007 -0.00018 0.00008 0.00001 -0.00001 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00010 0.00003 0.00002 -0.00017 0.00004 0.00013 -0.00005 0.00004 0.00004 0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00003 -0.00003 -0.00007 0.00007 0.00000 0.00000 -0.00007 -0.00004 0.00012 0.00002 0.00001 -0.00003 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00010 -0.00006 -0.00010 0.00000 0.00017 0.00008 -0.00006 -0.00004 0.00002 0.00007 0.00004 -0.00004 0.00005 -0.00004 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00001 -0.00004 -0.00007 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00006 0.00008 0.00011 -0.00022 -0.00012 -0.00013 -0.00002 -0.00011 -0.00005 0.00019 0.00006 0.00026 0.00011 0.00010 0.00005 0.00017 0.00017 0.00012 0.00014 0.00013 0.00008 -0.00021 -0.00017 -0.00013 -0.00007 -0.00004 0.00000 -0.00018 -0.00014 -0.00011 -0.00004 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00007 0.00007 -0.00018 -0.00014 -0.00017 -0.00019 -0.00016 -0.00018 -0.00035 -0.00031 -0.00034 0.00132 0.00129 0.00131 0.00123 0.00120 0.00121 0.00121 0.00118 0.00119 -0.00080 -0.00078 -0.00079 -0.00080 -0.00078 -0.00079 -0.00079 -0.00078 -0.00079 -0.00006 -0.00004 -0.00009 0.00010 0.00012 0.00006 -0.00017 -0.00014 -0.00020 0.00060 0.00055 0.00064 0.00059 0.00062 0.00057 -0.00028 -0.00023 -0.00024 -0.00033 -0.00028 -0.00029 -0.00026 -0.00021 -0.00022 -0.00006 -0.00007 -0.00001 -0.00002 0.00006 0.00008 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 2.79027 2.75610 2.79123 2.76389 2.93799 2.93987 2.94508 2.94408 2.10719 2.08175 2.08261 2.10714 2.91747 2.08881 2.09528 2.92097 2.09893 2.09494 2.91166 2.11843 2.89263 2.92952 2.09336 2.08863 2.09013 2.08868 2.08716 2.08874 2.08870 2.67835 2.68369 2.08590 2.09142 2.08394 2.67171 2.07335 2.66890 2.06789 2.67060 2.07156 2.67363 2.07200 2.07142 1.92988 1.93214 1.84589 1.93661 1.88120 1.90517 1.91330 1.97701 1.95278 1.90696 1.83572 1.91233 1.95534 1.89855 1.94977 1.82839 1.90563 1.95413 1.91794 1.90552 2.02167 1.88128 1.89038 1.90635 1.90292 1.85404 2.01772 1.89517 1.89540 1.90068 1.89990 1.84754 1.94839 1.89466 1.89192 1.91922 1.87799 1.93180 1.98361 1.91833 1.82498 1.96100 1.87778 1.89043 1.95216 1.96057 1.91984 1.88558 1.86621 1.87541 1.94715 1.92591 1.95418 1.87766 1.88170 1.87390 2.09125 2.12506 2.06654 1.92401 1.93761 1.93475 1.88995 1.89292 1.88314 2.11373 2.08119 2.08823 2.10578 2.08238 2.09482 2.09478 2.09221 2.09619 2.10209 2.08882 2.09227 2.08344 2.09960 2.10014 1.02544 -1.09539 -3.13086 -1.03135 3.13351 1.03413 -1.02166 -3.14074 1.10337 1.03167 3.13568 -1.04212 -0.96933 1.14841 -3.02599 1.09448 -3.07097 -0.96218 -3.01476 -0.89703 1.21176 0.96652 3.01112 -1.15139 -1.11813 0.92647 3.04715 2.99023 -1.24836 0.87232 1.13359 -1.00713 -3.00625 -3.12207 1.02040 -0.97871 -0.98502 -3.12574 1.15833 -3.12534 1.01646 -0.98479 1.15665 -0.98474 -2.98599 -0.97587 -3.11726 1.16468 -1.06812 1.05580 -3.13927 1.05931 -3.09995 -1.01184 3.07833 -1.08093 1.00718 1.05788 -3.13901 -1.05287 -3.08685 -1.00055 1.08559 -1.08029 1.00601 3.09216 0.99120 -3.07729 -1.05156 -1.14493 1.06977 3.09550 3.06564 -1.00285 1.02288 -1.99915 1.17110 2.09183 -1.02109 0.01262 -3.10031 3.06776 0.97349 -1.11930 -0.98811 -3.08237 1.10802 1.08369 -1.01058 -3.10337 -3.11241 0.03866 0.00147 -3.13064 3.11447 -0.04859 0.00115 3.12127 -0.00147 -3.14082 3.13061 -0.00874 -0.00379 3.13767 -3.12376 0.01770 -0.00116 3.14089 3.13818 -0.00295 0.00377 -3.13828 -3.13769 0.00344 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000009 0.003014 0.000558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.754739e-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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 4 8 5 8 4 5 6 7 19 20 21 22 10 23 24 11 25 26 9 27 12 13 28 29 30 31 32 33 34 14 15 35 36 37 16 38 17 39 18 40 18 41 42 1.4765 1.4583 1.477 1.4627 1.5547 1.5557 1.5585 1.558 1.1151 1.1016 1.1021 1.1151 1.5439 1.1054 1.1088 1.5457 1.1107 1.1086 1.5408 1.121 1.5307 1.5502 1.1078 1.1052 1.1061 1.1053 1.1045 1.1053 1.1053 1.4173 1.4202 1.1038 1.1067 1.1028 1.4138 1.0972 1.4123 1.0943 1.4132 1.0962 1.4148 1.0965 1.0962 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 4 4 4 5 5 6 1 1 1 3 3 19 2 2 2 3 3 21 3 3 3 10 10 23 3 3 3 11 11 25 1 1 1 2 2 9 8 8 8 12 12 13 6 6 6 29 29 30 7 7 7 32 32 33 9 9 14 9 9 9 35 35 36 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 8 5 6 7 6 7 7 3 19 20 19 20 20 3 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 2 9 27 9 27 27 12 13 28 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 35 36 37 36 37 37 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 110.5796 110.702 105.7609 110.9696 107.7827 109.1511 109.6265 113.2718 111.8835 109.2611 105.1782 109.5704 112.032 108.7804 111.7114 104.7607 109.1887 111.9595 109.8904 109.1782 115.8369 107.7922 108.3041 109.2249 109.0287 106.2301 115.6091 108.583 108.5986 108.9023 108.8546 105.8557 111.6399 108.5595 108.4047 109.9631 107.5913 110.6789 113.6559 109.9141 104.5626 112.3531 107.5863 108.3158 111.8473 112.3347 109.9988 108.0376 106.9266 107.4511 111.5638 110.346 111.9683 107.5814 107.8127 107.3662 119.8171 121.7597 118.4034 110.24 111.0208 110.852 108.2852 108.454 107.8937 121.1087 119.2442 119.6449 120.6522 119.3108 120.0255 120.022 119.8739 120.104 120.4414 119.6815 119.8771 119.372 120.2997 120.3283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 8 8 8 5 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 1 2 2 2 27 27 27 8 8 13 13 28 28 8 8 8 12 12 12 28 28 28 9 9 15 15 9 9 14 14 12 12 38 38 12 12 39 39 14 14 40 40 15 15 41 1 1 1 1 1 1 2 2 2 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 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 8 8 8 5 5 5 8 8 8 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 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 18 18 18 3 19 20 2 9 27 3 21 22 1 9 27 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 13 28 12 13 28 12 13 28 14 15 14 15 14 15 35 36 37 35 36 37 35 36 37 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 58.7501 -62.7658 -179.391 -59.0798 179.544 59.2588 -58.5355 -179.9452 63.2213 59.0994 179.6583 -59.7242 -55.5445 65.7929 -173.3792 62.6991 -175.9635 -55.1356 -172.7409 -51.4035 69.4244 55.3894 172.534 -65.962 -64.0599 53.0848 174.5888 171.3376 -71.5178 49.9862 64.9521 -57.7055 -172.246 -178.8784 58.464 -56.0765 -56.4384 -179.096 66.3635 -179.0586 58.2472 -56.4148 66.2821 -56.4122 -171.0741 -55.8933 -178.5876 66.7505 -61.2744 60.419 -179.9415 60.6238 -177.6828 -58.0433 176.3063 -62.0003 57.6392 60.6576 -179.8074 -60.2795 -176.8175 -57.2825 62.2454 -61.8504 57.6846 177.2126 56.7951 -176.3133 -60.2446 -65.6051 61.2865 177.3552 175.6577 -57.4507 58.618 -114.5777 67.0676 119.8167 -58.538 0.6873 -177.6674 175.7854 55.7901 -64.1174 -56.5957 -176.591 63.5015 62.1058 -57.8895 -177.7971 -178.3243 2.2188 0.0853 -179.3716 178.4427 -2.7885 0.0655 178.8344 -0.0856 -179.9564 179.3691 -0.5016 -0.2171 179.7743 -178.9771 1.0142 -0.0652 179.9602 179.8052 -0.1694 0.2153 -179.81 -179.776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:10,11,13,6,7,18,16,17,14,15,4,5,9,12,8,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,14.3/rA:42OOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s6;s7;s9;s9;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349321 0.000000 2.463351 2.464649 0.000000 1.441791 2.816610 1.550384 0.000000 2.813275 1.443285 1.549608 2.487099 0.000000 2.985446 2.972226 1.544657 2.531514 2.515642 0.000000 3.793518 3.805782 1.544832 2.513647 2.530025 2.577946 0.000000 1.433111 1.434019 2.903109 2.417076 2.415574 3.557967 4.261848 0.000000 2.372862 2.420826 4.243006 3.714047 3.746295 4.498563 5.701185 1.544378 0.000000 3.747907 4.396936 2.582943 3.115863 3.913088 1.524842 3.077537 4.703964 5.561455 0.000000 5.024950 4.434108 2.574743 3.907409 3.055663 3.111226 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4.161089 4.156473 4.955152 5.083654 5.636766 5.592140 6.745653 6.703662 7.223313 0.000000 2.060449 3.844474 2.217078 1.101602 3.469322 2.800083 2.854922 3.329346 4.495403 2.831605 4.295664 4.830665 5.817361 5.215018 5.384009 6.051017 6.192358 6.500913 1.802182 0.000000 3.843505 2.055632 2.217447 3.468249 1.102074 2.747811 2.907382 3.331540 4.515091 4.218963 2.953747 4.950033 4.832994 6.201699 4.587411 6.993698 5.604743 6.740899 3.797551 4.362034 0.000000 3.275853 2.123106 2.200893 2.759916 1.115054 3.510708 2.705139 2.693528 4.108956 4.807196 3.400085 5.031414 4.442254 6.203190 5.166312 7.269019 6.401068 7.359556 2.562739 3.801205 1.807015 0.000000 2.648275 2.617859 2.168745 2.756420 2.727858 1.105365 3.532340 3.113129 3.901337 2.174664 4.148061 3.535483 4.987230 4.301315 3.233751 4.748740 3.800439 4.533720 3.792389 3.067890 3.011178 3.773130 0.000000 3.988817 3.332277 2.177977 3.508654 2.717223 1.108767 2.882715 4.264134 5.307384 2.174644 2.836353 5.129436 6.136646 6.030427 4.600643 6.432194 5.107944 6.022125 4.350088 3.843592 2.462212 3.721628 1.770958 0.000000 4.050720 4.063676 2.182617 2.712199 2.734095 3.544118 1.110706 4.317352 5.857536 4.166477 2.176041 6.595952 6.578752 7.496784 6.799037 8.450670 7.832607 8.606672 2.392556 3.191320 3.233550 2.422694 4.338333 3.859191 0.000000 4.114321 4.662753 2.181277 2.696166 3.495409 2.890200 1.108609 4.860378 6.306841 2.855216 2.173868 6.696532 7.321779 7.382181 6.836726 8.120473 7.622196 8.235031 2.918139 2.585596 3.927470 3.694742 3.858684 3.342157 1.770741 0.000000 2.101374 2.094585 3.268033 2.640828 2.638445 4.315095 4.335626 1.121035 2.202426 5.450074 5.472142 3.536302 2.766617 4.508317 4.278643 5.809001 5.628128 6.285118 2.422325 3.620247 3.616578 2.422734 4.037873 4.948279 4.089287 4.966743 0.000000 2.608430 3.370597 4.875280 3.973809 4.526084 5.331100 6.231047 2.111756 1.107763 6.229759 7.412571 2.143582 2.170177 2.576066 3.456692 3.988559 4.603833 4.822659 4.159596 4.561371 5.384990 4.707861 4.605573 6.093666 6.227315 6.647873 2.446532 0.000000 3.425711 4.683080 2.928579 2.896305 4.342666 2.207947 3.527920 4.631878 5.553645 1.105245 4.409765 5.276921 6.919969 5.515859 5.390096 5.855401 5.731382 5.961622 3.879084 2.236351 4.833867 5.087685 2.543549 3.108714 4.394234 3.058810 5.300274 5.841151 0.000000 4.548928 5.124357 2.929986 3.616545 4.335466 2.214653 2.856025 5.479727 6.630096 1.106060 3.184433 6.471936 7.801440 6.968340 6.325394 7.309926 6.693531 7.183216 4.418601 3.213937 4.512193 5.045023 3.112910 2.558766 3.902012 2.343985 6.026010 7.085537 1.789410 0.000000 4.537231 5.047489 3.567293 4.156482 4.722152 2.184564 4.151503 5.432155 6.239435 1.105284 4.453978 5.681947 7.447436 6.035035 5.341375 6.082587 5.388275 5.772639 5.191189 3.813982 4.827243 5.670670 2.499127 2.495153 5.208373 3.900397 6.249889 6.766443 1.776106 1.782768 0.000000 5.377598 4.848319 2.916386 4.310721 3.610035 2.834567 2.205433 5.710194 7.046082 3.165566 1.104481 7.186608 7.794639 8.100083 6.812701 8.623126 7.419998 8.314252 4.765049 4.521276 3.270392 4.122331 3.875950 2.320528 3.107647 2.544513 6.027182 7.722970 4.069926 2.609980 3.727952 0.000000 6.004025 5.579653 3.568952 4.705303 4.135387 4.146825 2.190641 6.280181 7.761469 4.461231 1.105316 8.205629 8.420913 9.152153 8.031802 9.861931 8.825713 9.715604 4.755727 4.946788 3.959458 4.175587 5.194105 3.882828 2.498852 2.499674 6.283309 8.321322 5.117123 3.751507 5.231867 1.783008 0.000000 5.332859 4.270275 2.920104 4.326219 2.872533 3.503456 2.211125 5.254613 6.645664 4.394636 1.105299 7.093139 7.096265 8.207328 6.773310 8.938204 7.635749 8.684678 4.466690 4.901850 2.379716 3.026627 4.356901 3.018875 2.555276 3.109686 5.325149 7.364522 5.160432 4.078460 5.089604 1.785624 1.781212 0.000000 4.614948 3.969155 6.273737 5.873229 5.368802 6.601468 7.661305 3.492861 2.192158 7.795999 8.518321 2.789956 1.103810 3.584423 3.413887 4.657474 4.525034 5.055982 6.049936 6.668567 5.865694 5.545338 5.772770 7.029627 7.654329 8.330304 3.765493 2.521668 7.681947 8.680614 8.178084 8.804112 9.495747 8.162891 0.000000 4.087228 3.281732 5.452257 5.047349 4.404934 6.173045 6.634465 2.755718 2.204296 7.453469 7.524660 3.519819 1.106734 4.531567 4.192655 5.802715 5.538862 6.230586 4.943166 5.981251 5.005913 4.262830 5.591097 6.605662 6.415974 7.377691 2.522563 2.507349 7.371240 8.176605 8.044867 8.005858 8.401907 7.123549 1.791597 0.000000 4.165653 2.647981 5.144167 5.150525 3.991394 5.485261 6.467969 2.818902 2.199179 6.863870 7.105853 2.852999 1.102783 4.138476 2.920383 5.141434 4.218361 5.178775 5.372691 6.088277 4.284874 4.234072 4.777585 5.710334 6.508701 7.277044 3.164947 3.095498 6.977501 7.658985 7.265960 7.387658 8.096663 6.624897 1.790296 1.786332 0.000000 3.595537 4.814891 5.937590 5.025445 5.982915 5.850345 7.381955 3.794993 2.740000 6.354086 8.545552 2.175303 3.881889 1.097170 3.432123 2.176506 3.911675 3.440139 5.557456 5.202367 6.743898 6.464175 4.931652 6.678054 7.643389 7.568685 4.494227 2.295961 5.802155 7.361602 6.594200 8.597930 9.499787 8.667370 3.773114 4.575405 4.605922 0.000000 3.853090 2.486788 4.449619 4.783749 3.742348 4.073956 5.917025 3.128272 2.783848 5.317382 6.379857 2.176196 3.014998 3.429358 1.094280 3.917743 2.176866 3.444024 5.470811 5.492524 3.800321 4.557058 3.153217 4.179762 6.370913 6.586130 4.072575 3.836688 5.578541 6.234221 5.416124 6.297450 7.475189 6.067653 3.485263 3.961898 2.436020 4.336492 0.000000 5.354038 6.320253 7.256477 6.640840 7.462474 6.631898 8.724536 5.709229 4.728931 6.845977 9.685239 3.454068 5.724815 2.178194 3.919779 1.096223 3.437697 2.180124 7.432643 6.618708 7.999762 8.199088 5.614842 7.314645 9.241892 8.810777 6.630558 4.656701 6.370321 7.931912 6.676665 9.459166 10.687048 9.866722 5.463316 6.645015 6.136189 2.502539 5.013928 0.000000 5.529419 4.784300 6.095976 6.458954 5.817045 5.129137 7.522915 5.286708 4.751642 5.894201 7.836613 3.450537 5.171796 3.910989 2.174963 3.436128 1.096456 2.179337 7.367528 6.849445 5.733883 6.793224 4.135848 5.129564 8.218377 7.981080 6.350172 5.579166 6.166953 6.896376 5.513409 7.425519 8.931897 7.678563 5.264460 6.234865 4.722778 5.008107 2.502881 4.346082 0.000000 6.133838 6.318088 7.330415 7.244426 7.405635 6.332343 8.792911 6.285813 5.479529 6.641767 9.387451 3.949335 6.224969 3.443766 3.447489 2.182160 2.183928 1.096151 8.193105 7.339977 7.603238 8.341160 5.289804 6.664957 9.495003 8.998998 7.362455 5.895769 6.545210 7.724697 6.169380 8.954083 10.446258 9.455163 6.059356 7.300573 6.190065 4.347247 4.349910 2.516082 2.514537 0.000000 0.6917511 0.2621036 0.2278710 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= 225 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11252 LenP2D= 36232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.106902406651 -773.225579220778 -0.118676814127 -773.476362600604 -0.250783379825 -773.478865394239 -0.002502793635 -773.484895952565 -0.006030558326 -773.485305354166 -0.000409401601 -773.485333196434 -0.000027842268 -773.485337562428 -0.000004365994 -773.485463262662 -0.000125700233 -773.485463611479 -0.000000348818 -773.485463562265 0.000000049215 -773.485463681295 -0.000000119030 -773.485463684177 -0.000000002882 -773.485463684320 -0.000000000143 -773.485463684402 -0.000000000082 -773.485463684393 0.000000000009 -773.485463684 16 7.702369291730e+02 -4.661201417990e+03 1.687401918568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.94345532e-01 -2.73517091e-01 -5.97191482e-03 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 8 8 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 -0.016703995 0.004506170 0.015641510 -0.014317458 -0.007589552 -0.013317646 0.006803265 -0.004864696 0.001282671 0.001340582 0.008498463 0.001851228 0.002159136 0.004200786 -0.004994750 -0.012738832 -0.001755350 -0.002244064 0.001302616 0.001107296 0.006625583 -0.008713609 0.008300758 0.003536557 0.002863278 -0.011690777 0.010959407 -0.001002395 0.004046141 0.000708743 0.003900383 0.002748259 -0.003466058 0.007180779 -0.007049421 0.007900083 -0.004069472 -0.004162954 -0.006067958 -0.000571055 -0.001070437 0.002557015 0.003628744 -0.003347899 -0.011051478 -0.006801690 0.004420818 0.006732597 0.000506605 0.003541045 -0.007285175 -0.004199346 0.008822656 -0.002495636 0.008104713 -0.004394677 -0.000059288 0.008093484 -0.002710131 -0.001730131 0.007282631 0.000486970 0.001370858 0.007451372 -0.004652902 0.001797585 0.006863997 0.001944307 -0.000989385 0.000723680 -0.000239379 -0.001353130 -0.000558278 -0.001709130 0.000307907 -0.000189790 -0.000936741 -0.000129806 0.000345481 -0.007302309 0.002007783 0.002802584 0.002166427 -0.009577884 -0.000854759 0.000481263 0.005179136 0.006581187 0.002196135 -0.000541141 -0.002700966 0.004354418 -0.001507508 -0.001162021 0.004308782 -0.001751727 0.005818684 0.000257904 0.000162935 -0.001297935 -0.004782421 -0.004161010 -0.004820076 0.000131772 0.001143951 0.003083921 -0.007030899 0.002919266 0.001391695 0.000934515 -0.002682927 -0.000032335 -0.003158866 0.005161658 -0.001858784 0.000351972 0.000548774 -0.003546421 0.002785854 0.003585362 0.000852956 0.002334113 -0.005207274 -0.002942555 0.005521716 -0.001366631 0.016703995 0.005278229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.497142129189 -773.497150502641 -0.000008373453 -773.497150469905 0.000000032736 -773.497150522983 -0.000000053078 -773.497150525036 -0.000000002053 -773.497150525355 -0.000000000319 -773.497150525350 0.000000000005 -773.497150525373 -0.000000000023 -773.497150525 8 7.694294147317e+02 -4.602133576456e+03 1.658363866208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 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0.85933 0.94352 0.92110 1.01024 1.33238 1.06913 0.25397 0.46480 0.26939 1.17437 0.81401 0.72653 0.47746 0.86088 0.86097 0.85168 -0.02031 -0.04429 -0.07275 1.17442 0.81400 0.73984 0.65198 0.70311 0.95496 0.92214 0.07098 0.23959 0.15021 1.17443 0.81400 0.74125 0.64967 0.70028 0.92443 0.95273 0.06638 0.16048 0.22979 1.17428 0.81419 0.72047 0.65129 0.93219 0.83907 0.89036 0.19610 0.03766 0.13481 1.17429 0.81421 0.71936 0.66302 0.85631 0.91727 0.88092 0.09579 0.19467 0.12880 1.17460 0.81394 0.76060 0.52580 0.92393 0.83793 0.70624 0.04479 0.12289 0.04492 1.17428 0.81397 0.71963 0.66412 0.84760 0.87308 0.91933 0.06072 0.06588 0.17447 1.17424 0.81435 0.72209 0.70117 0.91248 0.88706 0.90662 0.22238 0.17933 0.22004 1.17424 0.81436 0.72237 0.69942 0.90754 0.91985 0.87878 0.21148 0.23778 0.15926 1.17442 0.81393 0.75675 0.39666 0.81007 0.85660 0.90703 0.08475 -0.06546 -0.26336 1.17425 0.81431 0.72428 0.70292 0.92025 0.87643 0.90903 0.22561 0.16906 0.19968 1.17440 0.81404 0.75315 0.55411 0.81900 0.87230 0.91750 0.19000 0.15105 0.20537 1.17438 0.81400 0.75305 0.55486 0.82343 0.87306 0.91722 0.19281 0.11315 0.16753 1.17442 0.81415 0.75469 0.52071 0.82118 0.86950 0.91334 0.20515 0.09524 0.06104 1.17441 0.81412 0.75381 0.52930 0.81349 0.87184 0.91959 0.14188 0.09368 0.13384 1.17442 0.81417 0.75431 0.53498 0.82140 0.88110 0.90049 0.19182 0.17563 0.00039 0.51312 0.30281 0.51714 0.24760 0.51738 0.24761 0.51330 0.29958 0.51000 0.22412 0.51504 0.29449 0.51361 0.29020 0.51404 0.27401 0.51570 0.29739 0.51470 0.26330 0.51243 0.26196 0.51305 0.27365 0.51042 0.26769 0.51176 0.25836 0.51065 0.27049 0.51278 0.26601 0.51046 0.26063 0.51116 0.28657 0.50988 0.24982 0.51698 0.25633 0.51417 0.22816 0.51674 0.26262 0.51686 0.26328 0.51651 0.26014 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 O O 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 -0.231544 -0.256246 0.371459 -0.421222 -0.413435 -0.390419 -0.444628 0.044353 -0.313086 -0.739752 -0.725091 0.528619 -0.715823 -0.450941 -0.383485 -0.229428 -0.245967 -0.248711 0.184074 0.235257 0.235001 0.187117 0.265886 0.190472 0.196196 0.211950 0.186918 0.222007 0.225614 0.213306 0.221894 0.229888 0.218859 0.221213 0.228917 0.202275 0.240297 0.226689 0.257669 0.220635 0.219865 0.223346 0.00000 1.03872484e+00 -3.13925164e-01 4.87708770e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6402 -0.7979 0.1240 2.7609 -104.2755 -105.6389 -108.2968 -3.2952 -1.6898 -3.1161 1.7949 0.4315 -2.2264 -3.2952 -1.6898 -3.1161 1.1166 -7.9424 -2.7793 -20.6843 9.8311 13.5301 -17.1757 3.4793 3.2774 3.1306 -4916.9775 -1558.1453 -726.8022 -77.1925 79.9746 -39.8715 -7.9900 117.2912 19.6151 -1014.4613 -903.7992 -381.9508 10.6111 46.9669 -13.2465 0 -773.4971505 3.522E-9 1.743E-5 1.3344634,0.3208173,-1.6552807,-2.4498873,-1.2563397,-2.3167667 C01 [X(C16H24O2)] 1.0387248 -0.3139252 0.0487709 @ 0.000009632 0.000070891 0.000061121 -0.000033410 -0.000009652 0.000034320 0.000020397 0.000010408 -0.000022293 -0.000010026 0.000001320 0.000003564 0.000042980 -0.000000841 0.000000187 0.000002557 -0.000001964 0.000005542 -0.000013495 -0.000006318 0.000006360 -0.000028696 -0.000101215 -0.000088123 0.000030585 0.000015929 0.000012011 0.000002514 0.000005439 -0.000003317 0.000005601 0.000004164 -0.000016624 -0.000012504 -0.000002275 0.000016609 0.000004956 -0.000009406 -0.000010037 0.000006602 -0.000003369 0.000010189 0.000006409 -0.000008430 -0.000017390 -0.000003584 0.000001028 0.000006207 -0.000004004 0.000004689 -0.000004657 -0.000004544 0.000000585 -0.000002820 0.000004856 0.000008936 -0.000001747 0.000003334 0.000010235 0.000006164 -0.000006863 -0.000004046 -0.000001711 -0.000003638 0.000002669 -0.000002538 0.000008262 -0.000000264 -0.000007951 -0.000001684 0.000001912 -0.000006005 0.000003025 0.000002662 -0.000000339 -0.000000448 -0.000001894 -0.000006747 -0.000001025 0.000014945 0.000009069 -0.000000640 -0.000003643 0.000000718 0.000006117 0.000002361 0.000003629 -0.000009887 0.000002365 -0.000008281 -0.000007970 -0.000000319 0.000001494 -0.000005109 0.000000085 -0.000006789 -0.000001412 0.000003869 -0.000006899 0.000001059 0.000001383 0.000000711 -0.000000320 -0.000000149 0.000011390 0.000007613 0.000000495 0.000002872 -0.000005495 -0.000005264 0.000008935 0.000001617 -0.000001738 0.000001847 -0.000005409 -0.000001815 0.000006006 -0.000001277 0.000002252 0.000000698 -0.000003326 -0.000004886 -0.000000173 -0.000003351 -0.000001135 0.000004797 224.1699999999999 AuxInfo=1/0/N:10,11,13,6,7,18,16,17,14,15,4,5,9,12,8,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,14.3/rA:42OOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s6;s7;s9;s9;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244495 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:10,11,13,6,7,18,16,17,14,15,4,5,9,12,8,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,14.3/rA:42OOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s6;s7;s9;s9;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18575.inp" -scrdir="/scratch/" chk=000244495-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244495 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 16 16 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 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 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 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 (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| 0.000343 0.000080 0.113500 0.026693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.579191e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.8431666641 228 528 228 68 68 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 42 42 42 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 0 224.1699999999999 AuxInfo=1/0/N:10,11,13,6,7,18,16,17,14,15,4,5,9,12,8,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,14.3/rA:42OOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s6;s7;s9;s9;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416485 0.000000 2.511651 2.510353 0.000000 1.476545 2.856898 1.554674 0.000000 2.861186 1.477020 1.555706 2.480148 0.000000 3.042405 3.018737 1.558473 2.565158 2.537684 0.000000 3.843376 3.861425 1.557961 2.514701 2.544732 2.602823 0.000000 1.458330 1.462683 2.915381 2.412614 2.418362 3.599803 4.272987 0.000000 2.435398 2.460157 4.329604 3.764611 3.783190 4.678815 5.767412 1.540795 0.000000 3.801186 4.459839 2.628594 3.178260 3.961140 1.543856 3.144014 4.755261 5.756632 0.000000 5.125297 4.566237 2.626427 3.944027 3.162543 3.135342 1.545688 5.350908 6.789843 3.685759 0.000000 2.934980 3.051122 4.710136 4.314360 4.397790 4.541544 6.256735 2.570968 1.530729 5.459924 7.164904 0.000000 3.804392 2.946987 5.267745 4.941883 4.301036 5.718451 6.611731 2.530693 1.550226 6.980089 7.459808 2.559547 0.000000 3.541053 4.340654 5.607275 4.962643 5.577560 5.316742 7.123375 3.618181 2.551360 5.911202 8.141065 1.417316 3.647169 0.000000 3.693795 3.050128 4.774488 4.830485 4.346214 4.290060 6.312261 3.242126 2.578452 5.310427 6.940159 1.420151 3.151317 2.437314 0.000000 4.627046 5.320477 6.422193 5.936661 6.506492 5.809511 7.932283 4.833456 3.860672 6.210308 8.830526 2.465414 4.829189 1.413817 2.823581 0.000000 4.739879 4.325445 5.702977 5.821318 5.480942 4.879950 7.206549 4.553459 3.874266 5.634900 7.730720 2.461012 4.462804 2.814550 1.412316 2.441375 0.000000 5.141940 5.319444 6.468916 6.320401 6.470092 5.618057 7.974247 5.220217 4.383433 6.083456 8.647709 2.853185 5.166213 2.448551 2.453812 1.413212 1.414836 0.000000 2.123639 3.266779 2.195859 1.115080 2.753463 3.528717 2.671935 2.685536 4.089868 4.161090 4.156473 4.955152 5.083655 5.636765 5.592140 6.745653 6.703662 7.223314 0.000000 2.060450 3.844474 2.217078 1.101603 3.469322 2.800082 2.854922 3.329346 4.495403 2.831605 4.295663 4.830665 5.817362 5.215018 5.384009 6.051017 6.192358 6.500913 1.802182 0.000000 3.843504 2.055631 2.217446 3.468249 1.102074 2.747810 2.907381 3.331540 4.515091 4.218963 2.953746 4.950033 4.832995 6.201699 4.587411 6.993698 5.604743 6.740899 3.797551 4.362033 0.000000 3.275853 2.123107 2.200894 2.759916 1.115055 3.510708 2.705138 2.693529 4.108956 4.807196 3.400085 5.031415 4.442254 6.203189 5.166313 7.269020 6.401068 7.359557 2.562739 3.801205 1.807015 0.000000 2.648274 2.617858 2.168744 2.756419 2.727857 1.105365 3.532339 3.113129 3.901337 2.174663 4.148061 3.535483 4.987231 4.301315 3.233751 4.748740 3.800440 4.533721 3.792389 3.067889 3.011177 3.773130 0.000000 3.988816 3.332277 2.177977 3.508654 2.717223 1.108767 2.882715 4.264134 5.307384 2.174644 2.836353 5.129437 6.136647 6.030428 4.600643 6.432194 5.107944 6.022126 4.350089 3.843591 2.462211 3.721628 1.770958 0.000000 4.050721 4.063676 2.182617 2.712199 2.734095 3.544118 1.110706 4.317352 5.857536 4.166478 2.176041 6.595953 6.578752 7.496784 6.799037 8.450670 7.832607 8.606672 2.392556 3.191320 3.233550 2.422694 4.338333 3.859191 0.000000 4.114321 4.662753 2.181277 2.696167 3.495409 2.890199 1.108609 4.860378 6.306841 2.855216 2.173868 6.696532 7.321780 7.382180 6.836725 8.120472 7.622195 8.235031 2.918139 2.585595 3.927469 3.694742 3.858683 3.342157 1.770741 0.000000 2.101374 2.094586 3.268033 2.640828 2.638444 4.315095 4.335626 1.121035 2.202427 5.450074 5.472141 3.536303 2.766617 4.508317 4.278644 5.809001 5.628128 6.285118 2.422325 3.620248 3.616578 2.422734 4.037873 4.948280 4.089287 4.966743 0.000000 2.608430 3.370597 4.875281 3.973808 4.526083 5.331100 6.231046 2.111756 1.107763 6.229759 7.412571 2.143583 2.170178 2.576066 3.456692 3.988559 4.603834 4.822660 4.159595 4.561371 5.384990 4.707861 4.605573 6.093666 6.227314 6.647873 2.446532 0.000000 3.425710 4.683080 2.928579 2.896305 4.342666 2.207947 3.527920 4.631878 5.553645 1.105245 4.409765 5.276921 6.919968 5.515858 5.390095 5.855400 5.731381 5.961622 3.879084 2.236350 4.833867 5.087685 2.543548 3.108714 4.394234 3.058809 5.300274 5.841151 0.000000 4.548927 5.124356 2.929986 3.616545 4.335466 2.214653 2.856026 5.479727 6.630095 1.106060 3.184434 6.471936 7.801440 6.968340 6.325394 7.309925 6.693531 7.183216 4.418601 3.213936 4.512192 5.045024 3.112910 2.558765 3.902012 2.343985 6.026010 7.085537 1.789410 0.000000 4.537231 5.047489 3.567293 4.156482 4.722152 2.184565 4.151503 5.432155 6.239436 1.105284 4.453979 5.681948 7.447437 6.035035 5.341375 6.082587 5.388275 5.772639 5.191189 3.813981 4.827242 5.670671 2.499127 2.495153 5.208374 3.900397 6.249889 6.766444 1.776107 1.782768 0.000000 5.377598 4.848319 2.916386 4.310721 3.610036 2.834567 2.205433 5.710195 7.046083 3.165566 1.104482 7.186608 7.794640 8.100083 6.812702 8.623126 7.419998 8.314252 4.765049 4.521275 3.270392 4.122332 3.875950 2.320528 3.107648 2.544513 6.027182 7.722971 4.069926 2.609980 3.727952 0.000000 6.004025 5.579652 3.568952 4.705302 4.135387 4.146824 2.190641 6.280180 7.761469 4.461231 1.105316 8.205629 8.420912 9.152153 8.031801 9.861930 8.825713 9.715604 4.755726 4.946787 3.959457 4.175587 5.194104 3.882827 2.498851 2.499673 6.283309 8.321321 5.117123 3.751507 5.231867 1.783007 0.000000 5.332859 4.270274 2.920104 4.326219 2.872532 3.503455 2.211125 5.254613 6.645664 4.394636 1.105298 7.093139 7.096264 8.207327 6.773309 8.938203 7.635748 8.684678 4.466689 4.901849 2.379715 3.026627 4.356901 3.018874 2.555276 3.109686 5.325148 7.364522 5.160432 4.078459 5.089603 1.785624 1.781212 0.000000 4.614948 3.969155 6.273737 5.873229 5.368802 6.601468 7.661304 3.492861 2.192158 7.795999 8.518321 2.789956 1.103810 3.584423 3.413887 4.657474 4.525033 5.055982 6.049936 6.668567 5.865694 5.545338 5.772771 7.029627 7.654329 8.330304 3.765494 2.521669 7.681947 8.680614 8.178084 8.804112 9.495747 8.162890 0.000000 4.087228 3.281732 5.452257 5.047349 4.404934 6.173045 6.634464 2.755718 2.204296 7.453469 7.524659 3.519819 1.106733 4.531566 4.192654 5.802715 5.538861 6.230586 4.943166 5.981251 5.005913 4.262829 5.591097 6.605662 6.415974 7.377691 2.522563 2.507349 7.371239 8.176605 8.044867 8.005858 8.401907 7.123548 1.791597 0.000000 4.165653 2.647982 5.144168 5.150525 3.991395 5.485261 6.467969 2.818902 2.199179 6.863870 7.105852 2.852999 1.102783 4.138476 2.920383 5.141434 4.218360 5.178775 5.372691 6.088277 4.284875 4.234072 4.777585 5.710334 6.508701 7.277044 3.164947 3.095498 6.977500 7.658984 7.265960 7.387658 8.096663 6.624897 1.790295 1.786333 0.000000 3.595536 4.814891 5.937590 5.025445 5.982914 5.850345 7.381955 3.794993 2.740000 6.354086 8.545552 2.175303 3.881890 1.097170 3.432123 2.176507 3.911675 3.440140 5.557456 5.202367 6.743898 6.464175 4.931653 6.678055 7.643389 7.568685 4.494228 2.295961 5.802154 7.361602 6.594201 8.597931 9.499787 8.667369 3.773114 4.575405 4.605922 0.000000 3.853089 2.486788 4.449619 4.783749 3.742348 4.073956 5.917025 3.128272 2.783847 5.317382 6.379856 2.176196 3.014999 3.429359 1.094280 3.917743 2.176866 3.444024 5.470812 5.492524 3.800321 4.557059 3.153217 4.179762 6.370913 6.586129 4.072576 3.836688 5.578540 6.234221 5.416124 6.297450 7.475189 6.067653 3.485263 3.961898 2.436019 4.336492 0.000000 5.354038 6.320253 7.256477 6.640840 7.462474 6.631898 8.724536 5.709229 4.728931 6.845977 9.685239 3.454068 5.724815 2.178194 3.919779 1.096223 3.437698 2.180124 7.432644 6.618708 7.999762 8.199089 5.614843 7.314645 9.241893 8.810776 6.630559 4.656701 6.370320 7.931912 6.676665 9.459166 10.687048 9.866722 5.463316 6.645015 6.136189 2.502540 5.013928 0.000000 5.529418 4.784300 6.095976 6.458954 5.817045 5.129137 7.522915 5.286708 4.751641 5.894201 7.836612 3.450538 5.171797 3.910990 2.174963 3.436128 1.096456 2.179338 7.367529 6.849445 5.733883 6.793224 4.135849 5.129564 8.218377 7.981080 6.350172 5.579167 6.166953 6.896376 5.513409 7.425519 8.931897 7.678563 5.264460 6.234865 4.722777 5.008108 2.502881 4.346083 0.000000 6.133837 6.318087 7.330415 7.244426 7.405635 6.332343 8.792911 6.285813 5.479529 6.641766 9.387450 3.949335 6.224969 3.443767 3.447489 2.182161 2.183929 1.096151 8.193106 7.339977 7.603238 8.341161 5.289804 6.664957 9.495004 8.998998 7.362456 5.895770 6.545210 7.724696 6.169380 8.954083 10.446258 9.455162 6.059356 7.300573 6.190064 4.347247 4.349910 2.516083 2.514537 0.000000 C16H24O2 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 0 224.1699999999999 AuxInfo=1/0/N:10,11,13,6,7,18,16,17,14,15,4,5,9,12,8,3,1,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,14.3/rA:42OOCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s2s3;s3;s3;s1s2;s8;s6;s7;s9;s9;s12;s12;s14;s15;s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6917511 0.2621036 0.2278711 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= 12246 NPrTT= 61176 LenC2= 11252 LenP2D= 36232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.53D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -773.140588582957 -773.251396900185 -0.110808317228 -773.487625069798 -0.236228169612 -773.490747445434 -0.003122375636 -773.496688251627 -0.005940806193 -773.497010053390 -0.000321801763 -773.497040520230 -0.000030466840 -773.497046049144 -0.000005528914 -773.497136292259 -0.000090243116 -773.497136864601 -0.000000572341 -773.497136777098 0.000000087502 -773.497136929340 -0.000000152242 -773.497136934760 -0.000000005421 -773.497136935142 -0.000000000382 -773.497136935168 -0.000000000026 -773.497136935183 -0.000000000015 -773.497136935 16 7.694294418037e+02 -4.602133645253e+03 1.658363899850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791255. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.08D+02 5.49D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 3.57D+01 1.19D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 9.88D-02 2.88D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.92D-05 4.98D-04. 57 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.98D-09 5.04D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.03D-13 2.31D-08. 1 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.92D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 565 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.407 -18.206 172.858 -10.524 -5.538 154.121 268.225 -47.595 293.326 -28.431 -18.091 302.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3728.500S 2018-01-24T11:44:03.000+01:00 -18.76502 -18.76297 -9.99034 -9.94284 -9.94076 -9.91365 -9.90720 -9.90081 -9.90066 -9.89318 -9.89281 -9.89213 -9.89048 -9.88866 -9.88637 -9.88257 -9.87993 -9.87756 -0.96898 -0.90499 -0.76755 -0.75431 -0.71661 -0.67291 -0.66155 -0.65880 -0.64512 -0.61385 -0.60343 -0.55928 -0.55599 -0.54007 -0.53077 -0.50226 -0.47995 -0.44980 -0.44647 -0.43199 -0.42751 -0.41378 -0.40435 -0.39622 -0.38651 -0.38117 -0.37134 -0.36344 -0.35639 -0.35495 -0.34964 -0.34574 -0.33807 -0.33239 -0.32323 -0.31854 -0.30660 -0.30556 -0.30173 -0.29781 -0.29089 -0.28165 -0.27909 -0.27166 -0.26344 -0.26035 -0.21611 -0.21090 -0.20721 -0.20428 -0.02422 -0.02237 0.05013 0.05579 0.07882 0.09328 0.09758 0.10040 0.10648 0.10893 0.11536 0.12224 0.12711 0.12832 0.13737 0.13928 0.14270 0.14342 0.14815 0.15204 0.15475 0.15575 0.16336 0.16793 0.17034 0.17044 0.17967 0.18142 0.18498 0.19216 0.19366 0.19719 0.20264 0.21441 0.21678 0.22426 0.23294 0.23488 0.24171 0.24805 0.25132 0.25978 0.26128 0.27343 0.27634 0.28205 0.28985 0.29429 0.30300 0.31598 0.32116 0.32479 0.32742 0.34182 0.35487 0.35761 0.36269 0.36485 0.37095 0.37931 0.38162 0.38673 0.39620 0.40181 0.40675 0.41679 0.42429 0.42653 0.42858 0.43654 0.44903 0.45531 0.46562 0.47125 0.48812 0.49222 0.49400 0.50796 0.51937 0.52704 0.54906 0.55486 0.57351 0.58032 0.59171 0.60169 0.61557 0.62907 0.63162 0.64704 0.67509 0.69194 0.71230 0.74764 0.77639 0.81806 0.85574 0.86249 0.89437 0.90833 0.92312 0.92617 0.93563 0.94188 0.94725 0.96314 0.97975 0.99008 1.01346 1.02032 1.03271 1.04005 1.05452 1.06269 1.07089 1.08665 1.09707 1.11248 1.12006 1.12421 1.14045 1.14849 1.16304 1.17130 1.17703 1.18246 1.19781 1.21423 1.22304 1.23215 1.26319 1.28083 1.31602 1.34204 1.35899 1.38542 1.40036 1.42123 1.49409 1.52653 1.77088 1.84532 22.34127 22.45866 22.50983 22.56952 22.57300 22.58267 22.60581 22.61596 22.62737 22.66192 22.66703 22.68751 22.69423 22.69507 22.71164 22.79695 41.55038 41.57958 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 O O 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 -0.231502 -0.256149 0.371749 -0.421394 -0.413672 -0.390567 -0.444480 0.044222 -0.312992 -0.739647 -0.725171 0.528554 -0.715757 -0.451015 -0.383481 -0.229377 -0.245956 -0.248712 0.184072 0.235302 0.234992 0.187153 0.265939 0.190439 0.196168 0.211910 0.186919 0.222023 0.225592 0.213278 0.221874 0.229893 0.218871 0.221223 0.228908 0.202264 0.240281 0.226719 0.257696 0.220616 0.219868 0.223348 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 O O C C C C C C C C C C C C C C C C -0.231502 -0.256149 0.371749 -0.002020 0.008473 0.065812 -0.036403 0.231141 -0.090969 -0.078903 -0.055184 0.528554 -0.044304 -0.224297 -0.125786 -0.008761 -0.026087 -0.025364 0.00000 1.03351750e+00 -3.19158568e-01 9.88554921e-02 1.85407324e+02 -1.82057871e+01 1.72858288e+02 -1.05243012e+01 -5.53805254e+00 1.54120966e+02 -11.6943 -6.0814 0.0003 0.0004 0.0008 7.3744 18.6846 34.0418 49.7604 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0287 34.0335 49.7471 76.3900 86.9828 102.2588 142.4200 174.0238 179.8603 202.2400 207.8681 218.9155 234.0568 242.5167 273.0186 293.0902 301.4497 319.7208 338.5136 392.6191 404.9425 427.3009 450.5612 499.9612 502.6354 523.9108 556.0878 612.4719 616.0212 675.3390 704.3131 723.0612 740.3908 756.7477 776.0198 786.7214 850.8478 863.3454 891.1410 910.9783 919.0755 922.1266 929.6422 952.1168 965.2756 972.9262 989.4733 990.7464 1002.0821 1005.9331 1018.0112 1029.8788 1038.9230 1055.8172 1064.5620 1070.0913 1074.5991 1106.6405 1119.2647 1165.9307 1170.1844 1177.6161 1191.1841 1193.4331 1216.2270 1224.8256 1258.5762 1283.8495 1286.7000 1302.0744 1310.7729 1319.2509 1340.9280 1341.3253 1349.1170 1352.7679 1357.6929 1366.7551 1386.1151 1390.6535 1393.2295 1394.9242 1442.7701 1449.3835 1460.4555 1465.5863 1469.2427 1473.9762 1479.4973 1480.9023 1486.1018 1486.4120 1489.7129 1491.7076 1592.9018 1614.2274 2856.3389 2915.5079 2924.3592 2959.9123 2978.0308 2980.8711 2984.3389 2985.1555 3003.1842 3010.6933 3043.1522 3070.9201 3071.6406 3073.5083 3076.4661 3078.4301 3083.2875 3083.9626 3103.2266 3113.8614 3121.9253 3135.8733 3152.7666 3165.3863 3.9127 4.0519 3.6598 2.2110 2.5091 2.7399 2.5606 2.6890 4.9393 1.9008 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