Gaussian 09 GINC-KIMIK2034 CBGUSER 000239426 EM64L-G09RevD.01 4-Feb-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 312.1889999999998 0 1 AuxInfo=1/0/N:20,21,24,12,13,23,18,9,10,14,19,11,8,15,22,16,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(8,9)(16,17)(20,21)(23,24)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:48OOOO1O1O1CC3CCC3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;;s8;s9;s10;s8;s3s11;s1s4s9;s2s5s10;s14;s15s18;s12;s13;s3s6;s22;s23;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s18;s19;s20;s20;s20;s21;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2714.inp" -scrdir="/scratch/" chk=000239426.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 000239426 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 7 16 7 17 15 22 16 17 22 8 25 11 14 12 16 26 27 13 17 28 29 15 30 20 31 32 21 33 34 18 35 19 19 36 37 38 39 40 41 42 43 23 24 44 45 46 47 48 1.4608 1.3844 1.4341 1.3971 1.398 1.3957 1.2073 1.203 1.2005 1.5084 1.1127 1.3993 1.4017 1.5343 1.4999 1.1134 1.1122 1.5337 1.4976 1.1145 1.1133 1.3961 1.0962 1.5249 1.1111 1.1085 1.5243 1.1092 1.1105 1.3994 1.0942 1.4047 1.395 1.0904 1.0877 1.0963 1.0977 1.0963 1.0963 1.0971 1.0967 1.5053 1.5221 1.1131 1.1136 1.0979 1.0972 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 7 7 15 1 1 1 2 2 8 7 7 11 12 12 12 16 16 26 13 13 13 17 17 28 8 8 15 9 9 9 20 20 31 10 10 10 21 21 33 8 8 18 3 3 11 1 1 4 2 2 5 14 14 19 15 15 18 12 12 12 38 38 39 13 13 13 41 41 42 3 3 6 22 22 22 24 24 44 23 23 23 46 46 47 1 2 3 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 17 22 2 8 25 8 25 25 11 14 14 16 26 27 26 27 27 17 28 29 28 29 29 15 30 30 20 31 32 31 32 32 21 33 34 33 34 34 18 35 35 11 19 19 4 9 9 5 10 10 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 6 23 23 24 44 45 44 45 45 46 47 48 47 48 48 118.6307 119.4576 124.3641 101.8736 108.9925 109.8043 107.8078 111.5693 115.8506 121.1099 117.8906 120.9992 111.0127 110.6795 110.535 110.3614 108.3399 105.759 111.2443 110.918 110.8143 110.3247 108.6886 104.6349 117.7289 120.4002 121.87 112.2594 109.5729 108.8991 109.9138 109.9608 106.0386 111.2872 109.7854 109.7077 110.0506 110.2435 105.6117 119.8179 119.9964 120.1846 124.8801 112.4331 122.6642 120.9118 108.3885 130.6993 121.2781 107.0441 131.6761 120.5651 119.7194 119.7153 118.2226 120.0109 121.7661 111.9216 111.6874 111.1819 107.1157 107.4733 107.2035 111.9049 110.9454 111.8421 107.2234 107.4389 107.2326 123.2174 106.0955 130.6789 110.5186 108.2972 110.5811 110.8298 110.8577 105.6234 111.8283 111.0148 111.5968 107.4221 107.2178 107.5302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 7 7 17 17 17 7 7 22 22 15 15 1 1 2 2 25 25 7 7 14 14 7 7 11 11 16 16 16 26 26 26 27 27 27 12 12 26 26 27 27 17 17 17 28 28 28 29 29 29 13 13 28 28 29 29 8 8 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 35 35 3 3 11 11 14 14 36 36 3 3 3 6 6 6 22 22 22 44 44 44 45 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 7 7 7 16 16 7 7 7 17 17 15 15 22 22 8 8 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 2 8 25 4 9 1 8 25 5 10 11 19 6 23 11 14 11 14 11 14 15 30 15 30 18 35 18 35 20 31 32 20 31 32 20 31 32 1 4 1 4 1 4 21 33 34 21 33 34 21 33 34 2 5 2 5 2 5 3 19 3 19 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 15 37 15 37 24 44 45 24 44 45 46 47 48 46 47 48 46 47 48 149.8913 -96.3511 31.5325 5.706 -174.5173 -85.7297 159.6355 31.3609 -4.1355 176.2849 -14.3477 167.3463 0.384 -178.6757 -100.5157 79.6567 9.3068 -170.5209 135.088 -44.7397 -179.3393 0.3347 0.483 -179.8429 179.474 -0.9166 -0.3539 179.2555 71.2205 -51.2001 -166.7733 -51.6938 -174.1144 70.3124 -168.5262 69.0532 -46.52 -131.8054 47.9418 -8.7079 171.0393 106.6469 -73.6059 176.2852 -61.6282 54.0079 -60.5155 61.5712 177.2073 55.2491 177.3357 -67.0282 154.5752 -24.9437 31.0369 -148.482 -83.1506 97.3305 -178.3439 -0.2038 1.9871 -179.8728 59.3532 -60.743 179.5562 -178.4195 61.4843 -58.2166 -62.0467 177.8571 58.1562 -61.0685 179.2202 59.5394 176.9986 57.2873 -62.3935 60.8986 -58.8127 -178.4935 -0.0723 -179.9457 -179.681 0.4457 178.1448 -1.6446 -0.2045 -179.9939 0.3423 -179.8722 -179.7844 0.0012 -136.38 102.0425 -13.2447 44.6572 -76.9203 167.7924 65.7393 -174.3011 -54.3602 -174.1917 -54.2322 65.7088 -57.2352 62.7244 -177.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 15249 LenP2D= 45785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.41D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00067 0.00179 0.00258 0.00324 0.00344 0.00444 0.00477 0.00659 0.00839 0.01165 0.01303 0.01530 0.01800 0.02029 0.02059 0.02072 0.02100 0.02109 0.02113 0.02136 0.02198 0.02280 0.02524 0.03609 0.03623 0.03690 0.03869 0.03961 0.04455 0.04758 0.04817 0.04844 0.04927 0.05237 0.05275 0.05355 0.05524 0.05560 0.05574 0.05597 0.05629 0.05669 0.06596 0.08058 0.08231 0.08397 0.09625 0.09687 0.09706 0.10216 0.12133 0.12306 0.13142 0.13317 0.13319 0.15342 0.15892 0.15986 0.15990 0.15997 0.16000 0.16002 0.16003 0.16009 0.16034 0.16095 0.16122 0.16265 0.19752 0.20129 0.21283 0.21787 0.21985 0.22026 0.22061 0.22472 0.22719 0.23264 0.23680 0.24467 0.24641 0.24932 0.25016 0.25101 0.25191 0.25311 0.25889 0.26620 0.29101 0.29404 0.29945 0.29984 0.30150 0.31334 0.31982 0.32153 0.32189 0.32239 0.32265 0.32311 0.32319 0.32406 0.32535 0.32550 0.32664 0.32703 0.32818 0.32922 0.33385 0.33766 0.33899 0.33949 0.34002 0.34018 0.34061 0.34099 0.34101 0.34106 0.34357 0.34481 0.34803 0.35077 0.40292 0.41231 0.41548 0.42209 0.43245 0.45272 0.45860 0.45962 0.46047 0.48216 0.48613 0.62459 0.87794 1.01944 1.03476 RFO step: Lambda=-5.29997058D-09. 1 2 0.00146829 0.00000088 0.00000045 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.83664 2.66230 2.74904 2.68611 2.70223 2.67354 2.36381 2.35543 2.35578 2.85455 2.08856 2.67600 2.67312 2.91802 2.86911 2.08866 2.09620 2.91492 2.86193 2.09023 2.09662 2.66824 2.05840 2.91792 2.08950 2.09182 2.91511 2.09109 2.08921 2.66965 2.07003 2.67167 2.66287 2.06872 2.06742 2.09101 2.08760 2.08820 2.09081 2.08779 2.09061 2.87316 2.90726 2.09190 2.09194 2.08494 2.08633 2.08498 2.02722 2.03033 2.19104 1.83314 1.93219 1.86708 1.91207 1.93896 1.97485 2.10805 2.06181 2.11308 1.97493 1.94887 1.92649 1.89582 1.85773 1.85385 1.97550 1.94843 1.92611 1.89403 1.87238 1.84096 2.06340 2.09962 2.12004 1.97376 1.90031 1.88949 1.91190 1.91541 1.86998 1.95105 1.90744 1.90606 1.92001 1.92485 1.85170 2.08713 2.08875 2.10720 2.19159 1.97085 2.12073 2.14539 1.92337 2.21440 2.13860 1.91543 2.22914 2.09866 2.09597 2.08854 2.08335 2.07580 2.12403 1.94092 1.93521 1.93606 1.88801 1.88193 1.87941 1.94142 1.93680 1.94332 1.87999 1.87929 1.88020 2.17806 1.89346 2.21166 1.96756 1.88116 1.88050 1.94372 1.94354 1.84136 1.93891 1.92294 1.93887 1.89347 1.87468 1.89337 2.43983 -1.78103 0.37793 0.15896 -2.97508 -1.31319 2.89411 0.69945 -0.05471 3.08057 -0.06379 3.08345 -0.00359 3.13843 -1.56274 1.55509 0.45086 -2.71450 2.62480 -0.54056 3.11560 -0.04217 -0.00152 3.12390 -3.11290 0.01346 0.00485 3.13121 1.20522 -0.92432 -2.95166 -0.94026 -3.06980 1.18604 -2.99824 1.15541 -0.87193 -2.77355 0.37597 -0.59895 2.55057 1.39070 -1.74296 3.09232 -1.06115 0.95742 -1.04766 1.08205 3.10062 0.99375 3.12347 -1.14114 2.89651 -0.25181 0.72344 -2.42488 -1.25776 1.87711 -3.13760 -0.00210 0.02037 -3.12732 1.02223 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0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00001 -0.00004 0.00002 0.00007 0.00004 0.00005 0.00002 0.00001 0.00004 -0.00004 -0.00001 -0.00034 -0.00034 -0.00031 -0.00028 -0.00029 -0.00026 -0.00029 -0.00027 -0.00027 -0.00029 -0.00027 -0.00027 -0.00029 -0.00028 -0.00028 0.00000 -0.00001 -0.00001 -0.00006 0.00002 -0.00008 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00004 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 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-0.00035 -0.00038 -0.00010 -0.00010 -0.00010 -0.00011 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00002 0.00000 0.00002 0.00004 0.00017 0.00015 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00032 -0.00036 -0.00033 -0.00034 -0.00038 -0.00034 -0.00076 -0.00075 -0.00075 -0.00074 -0.00072 -0.00073 -0.00074 -0.00073 -0.00073 2.83663 2.66229 2.74902 2.68605 2.70224 2.67345 2.36382 2.35545 2.35581 2.85454 2.08856 2.67601 2.67310 2.91802 2.86911 2.08866 2.09621 2.91490 2.86195 2.09024 2.09662 2.66824 2.05841 2.91792 2.08951 2.09182 2.91510 2.09109 2.08921 2.66965 2.07002 2.67166 2.66287 2.06872 2.06742 2.09102 2.08760 2.08819 2.09081 2.08780 2.09062 2.87319 2.90724 2.09190 2.09195 2.08494 2.08633 2.08498 2.02724 2.03035 2.19109 1.83309 1.93221 1.86712 1.91206 1.93896 1.97484 2.10802 2.06183 2.11308 1.97491 1.94889 1.92649 1.89582 1.85772 1.85388 1.97550 1.94842 1.92614 1.89402 1.87238 1.84096 2.06339 2.09965 2.12003 1.97373 1.90031 1.88951 1.91192 1.91542 1.86997 1.95106 1.90744 1.90606 1.92002 1.92485 1.85169 2.08713 2.08876 2.10718 2.19159 1.97084 2.12075 2.14539 1.92338 2.21439 2.13861 1.91544 2.22911 2.09867 2.09596 2.08855 2.08334 2.07581 2.12403 1.94091 1.93523 1.93609 1.88797 1.88193 1.87941 1.94143 1.93681 1.94333 1.87998 1.87928 1.88019 2.17807 1.89348 2.21163 1.96758 1.88116 1.88047 1.94375 1.94354 1.84134 1.93890 1.92295 1.93889 1.89347 1.87467 1.89335 2.44020 -1.78069 0.37830 0.15885 -2.97512 -1.31323 2.89409 0.69944 -0.05481 3.08047 -0.06211 3.08494 -0.00385 3.13816 -1.56236 1.55547 0.45119 -2.71417 2.62512 -0.54024 3.11559 -0.04209 -0.00153 3.12397 -3.11288 0.01343 0.00487 3.13119 1.20519 -0.92435 -2.95169 -0.94028 -3.06982 1.18602 -2.99830 1.15534 -0.87199 -2.77270 0.37690 -0.59810 2.55150 1.39158 -1.74201 3.09231 -1.06114 0.95741 -1.04770 1.08204 3.10059 0.99373 3.12347 -1.14117 2.89680 -0.25153 0.72374 -2.42458 -1.25744 1.87742 -3.13779 -0.00210 0.02009 -3.12740 1.02185 -1.07956 3.11621 -3.13831 1.04346 -1.04396 -1.08985 3.09192 1.00451 -1.05587 3.13459 1.04034 3.10482 1.01210 -1.08215 1.06823 -1.02449 -3.11874 -0.00461 3.14152 -3.13076 0.01538 3.13872 -0.00579 0.00234 3.14101 0.00107 -3.13752 3.13814 -0.00045 3.14055 0.98827 -0.99110 -0.00062 -2.15290 2.15091 1.04381 -3.14056 -1.04191 -3.12230 -1.02348 1.07516 -1.07223 1.02659 3.12524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.006356 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.797918e-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 R47 R48 1 1 2 2 3 3 4 5 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 14 14 15 18 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 7 16 7 17 15 22 16 17 22 8 25 11 14 12 16 26 27 13 17 28 29 15 30 20 31 32 21 33 34 18 35 19 19 36 37 38 39 40 41 42 43 23 24 44 45 46 47 48 1.5011 1.4088 1.4547 1.4214 1.43 1.4148 1.2509 1.2464 1.2466 1.5106 1.1052 1.4161 1.4146 1.5442 1.5183 1.1053 1.1093 1.5425 1.5145 1.1061 1.1095 1.412 1.0893 1.5441 1.1057 1.1069 1.5426 1.1066 1.1056 1.4127 1.0954 1.4138 1.4091 1.0947 1.094 1.1065 1.1047 1.105 1.1064 1.1048 1.1063 1.5204 1.5385 1.107 1.107 1.1033 1.104 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 7 7 15 1 1 1 2 2 8 7 7 11 12 12 12 16 16 26 13 13 13 17 17 28 8 8 15 9 9 9 20 20 31 10 10 10 21 21 33 8 8 18 3 3 11 1 1 4 2 2 5 14 14 19 15 15 18 12 12 12 38 38 39 13 13 13 41 41 42 3 3 6 22 22 22 24 24 44 23 23 23 46 46 47 1 2 3 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 17 22 2 8 25 8 25 25 11 14 14 16 26 27 26 27 27 17 28 29 28 29 29 15 30 30 20 31 32 31 32 32 21 33 34 33 34 34 18 35 35 11 19 19 4 9 9 5 10 10 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 6 23 23 24 44 45 44 45 45 46 47 48 47 48 48 116.1512 116.3295 125.5374 105.031 110.7065 106.9756 109.5535 111.094 113.1503 120.7821 118.133 121.0705 113.155 111.6622 110.38 108.6226 106.4402 106.218 113.1877 111.6366 110.3581 108.5202 107.2794 105.4793 118.2242 120.2996 121.4695 113.0879 108.88 108.2599 109.544 109.7449 107.142 111.7871 109.288 109.2094 110.0082 110.2859 106.0946 119.5839 119.6767 120.7335 125.5688 112.9215 121.509 122.9216 110.2011 126.8757 122.5325 109.7462 127.7201 120.2443 120.0904 119.6648 119.3674 118.9346 121.6978 111.2066 110.8796 110.9281 108.175 107.8269 107.682 111.2352 110.9706 111.3439 107.7154 107.6755 107.7277 124.7938 108.4872 126.719 112.7328 107.7827 107.7447 111.3671 111.3566 105.5019 111.0911 110.1762 111.0888 108.4876 107.4115 108.482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 7 7 17 17 17 7 7 22 22 15 15 1 1 2 2 25 25 7 7 14 14 7 7 11 11 16 16 16 26 26 26 27 27 27 12 12 26 26 27 27 17 17 17 28 28 28 29 29 29 13 13 28 28 29 29 8 8 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 8 8 35 35 3 3 11 11 14 14 36 36 3 3 3 6 6 6 22 22 22 44 44 44 45 45 1 1 1 1 1 2 2 2 2 2 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 23 23 7 7 7 16 16 7 7 7 17 17 15 15 22 22 8 8 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 8 25 4 9 1 8 25 5 10 11 19 6 23 11 14 11 14 11 14 15 30 15 30 18 35 18 35 20 31 32 20 31 32 20 31 32 1 4 1 4 1 4 21 33 34 21 33 34 21 33 34 2 5 2 5 2 5 3 19 3 19 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 15 37 15 37 24 44 45 24 44 45 46 47 48 46 47 48 46 47 139.7918 -102.0454 21.6537 9.1078 -170.4592 -75.2403 165.8202 40.0754 -3.1344 176.5038 -3.655 176.6684 -0.2058 179.8187 -89.5381 89.0999 25.8326 -155.5294 150.3902 -30.9718 178.5108 -2.4161 -0.087 178.9861 -178.356 0.7709 0.278 179.4049 69.0542 -52.9594 -169.1178 -53.8727 -175.8863 67.9553 -171.7862 66.2002 -49.9582 -158.9126 21.5417 -34.3176 146.1368 79.6815 -99.8642 177.1769 -60.7993 54.8563 -60.0266 61.9972 177.6527 56.9379 178.9617 -65.3827 165.9579 -14.4277 41.45 -138.9356 -72.0641 107.5503 -179.7712 -0.1205 1.1671 -179.1822 58.5693 -61.8351 178.5664 -179.7899 59.8057 -59.7928 -62.4213 177.1744 57.5759 -60.4912 179.6049 59.6131 177.8995 57.9956 -61.9962 61.2113 -58.6926 -178.6844 -0.2632 179.9961 -179.3806 0.8786 179.8256 -0.3405 0.1341 179.9681 0.0608 -179.7684 179.8027 -0.0265 179.9589 56.6446 -56.7671 -0.016 -123.3304 123.2579 59.8496 -179.898 -59.6541 -178.8523 -58.5999 61.644 -61.3916 58.8608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 312.1889999999998 AuxInfo=1/0/N:20,21,24,12,13,23,18,9,10,14,19,11,8,15,22,16,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(8,9)(16,17)(20,21)(23,24)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:48OOOO1O1O1CC3CCC3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;;s8;s9;s10;s8;s3s11;s1s4s9;s2s5s10;s14;s15s18;s12;s13;s3s6;s22;s23;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s18;s19;s20;s20;s20;s21;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247846 0.000000 5.704387 5.010633 0.000000 2.256386 3.994608 7.001283 0.000000 3.205972 2.268175 7.195506 4.115135 0.000000 5.658163 4.234388 2.285798 7.406936 6.317057 0.000000 1.460797 1.434146 5.006613 2.718173 2.737158 4.883231 0.000000 2.417324 2.378077 3.713879 3.401755 4.148272 4.142816 1.508411 0.000000 2.340139 4.487856 7.621411 2.463488 4.748160 7.784013 3.720718 4.509309 0.000000 4.179455 2.328375 6.516089 5.924266 2.466967 4.964408 3.692755 4.660627 5.995231 0.000000 3.357721 2.683297 2.477051 4.747114 4.827653 2.790570 2.532715 1.399336 5.489818 4.615308 0.000000 3.531264 5.773756 8.152879 3.030367 6.179849 8.677882 4.813942 5.267504 1.534313 7.459676 6.263090 0.000000 5.461918 3.652687 7.789151 6.930747 2.943184 6.109850 4.899842 5.941456 7.136893 1.533675 5.955934 8.640942 0.000000 3.129771 3.675680 4.162873 3.200156 5.103048 5.171422 2.493665 1.401744 4.728989 5.981582 2.437927 5.125041 7.191824 0.000000 4.535153 4.075423 1.398040 5.647151 6.183377 2.846422 3.792852 2.392715 6.468460 5.926481 1.396066 7.000322 7.231457 2.771074 0.000000 1.384392 3.499916 6.722322 1.207283 3.856038 6.942286 2.447141 3.276086 1.499885 5.333754 4.445205 2.500828 6.467941 3.454158 5.459508 0.000000 3.021527 1.397144 6.297198 4.503175 1.203030 5.226824 2.445312 3.672566 4.903309 1.497583 4.043331 6.341420 2.501877 4.859659 5.421677 4.045984 0.000000 4.388699 4.794555 3.620015 4.464094 6.411683 5.188217 3.787723 2.423651 5.858882 7.040346 2.818341 6.030692 8.276302 1.399421 2.402563 4.716144 6.060515 0.000000 4.985007 4.972860 2.329455 5.563801 6.889723 4.202656 4.313472 2.805842 6.656963 7.034593 2.457405 6.926004 8.310407 2.426884 1.404662 5.603287 6.313241 1.394980 0.000000 3.786822 5.933464 7.304730 3.639120 6.849151 8.116627 4.949048 4.970621 2.540032 7.814457 5.772158 1.524850 9.146063 4.705414 6.255654 3.114626 6.783498 5.314296 6.075991 0.000000 6.670020 4.824689 8.400650 8.323208 4.427369 6.445452 6.181499 7.091598 8.297697 2.524528 6.873291 9.804627 1.524338 8.412821 8.064621 7.757807 3.851984 9.403310 9.265290 10.240965 0.000000 6.143765 5.037325 1.395715 7.729767 7.203153 1.200462 5.416252 4.386413 8.169507 6.065830 2.997973 8.882247 7.255810 5.153219 2.470894 7.328556 6.170524 4.851987 3.652508 8.137919 7.641418 0.000000 7.577707 6.528957 2.319226 9.142202 8.688646 2.462252 6.905337 5.814986 9.511689 7.417559 4.445437 10.131723 8.549346 6.445707 3.678580 8.736024 7.634165 5.925715 4.591895 9.260261 8.774406 1.505278 0.000000 8.124055 7.048247 3.533056 9.916795 9.186209 2.995709 7.618270 6.706184 9.950687 7.597830 5.316402 10.624512 8.710574 7.497167 4.796774 9.350763 8.049361 7.117432 5.835722 9.764562 8.705659 2.487738 1.522104 0.000000 2.115064 2.113817 5.815888 2.421058 2.429869 5.723789 1.112716 2.230946 3.993114 4.039899 3.393714 5.059954 4.975966 2.791773 4.550138 2.580634 2.608302 4.146913 4.882531 5.412881 6.392799 6.265096 7.754829 8.553325 0.000000 2.346352 4.287532 7.284822 3.311761 4.834942 7.288717 3.805417 4.535814 1.113357 5.619999 5.270209 2.190929 6.856176 4.992786 6.268112 2.156682 4.752293 6.052054 6.637611 2.744025 7.870876 7.706318 9.001237 9.292620 4.334082 0.000000 2.977096 4.884714 8.540589 2.891533 4.634873 8.516794 4.259484 5.286541 1.112151 6.070321 6.301738 2.188179 7.033337 5.570712 7.378948 2.129855 4.991449 6.786201 7.619123 3.495314 8.202426 9.006169 10.385805 10.786100 4.341556 1.774549 0.000000 4.490320 2.397411 5.697058 6.338695 3.272285 3.964702 3.818220 4.443200 6.515446 1.114486 4.086703 7.899364 2.194256 5.812902 5.282206 5.768502 2.155059 6.701572 6.494356 8.052508 2.796556 5.109254 6.411307 6.585780 4.315745 6.083232 6.753527 0.000000 4.198317 2.772262 6.815745 6.127655 3.034206 5.253974 4.080546 5.059617 5.738835 1.113314 4.974974 7.209095 2.192051 6.396286 6.281517 5.348139 2.133237 7.453633 7.422627 7.566360 2.752995 6.333922 7.633254 7.636003 4.581916 5.197476 5.785975 1.763103 0.000000 3.524843 2.307418 2.782947 5.271772 4.541098 2.158550 2.755230 2.170755 5.722793 3.816546 1.096174 6.676819 5.184400 3.430809 2.183256 4.800061 3.560028 3.914504 3.454801 6.288970 5.956534 2.765817 4.258007 4.888643 3.682505 5.346074 6.440110 3.162301 4.126346 0.000000 3.950990 6.161888 8.574103 2.746966 6.365027 9.214468 5.043568 5.491237 2.175080 7.935573 6.637053 1.111130 9.032561 5.128674 7.333835 2.682236 6.685222 6.036190 7.099570 2.171165 10.295222 9.393690 10.670222 11.286072 5.068847 3.104712 2.583760 8.402131 7.811546 7.158802 0.000000 4.405244 6.602345 9.080329 4.021669 6.872640 9.524269 5.765976 6.296481 2.164412 8.088873 7.230031 1.108506 9.227914 6.219671 7.984150 3.439448 7.057825 7.105720 7.955078 2.169796 10.325088 9.753988 10.973213 11.363906 6.019122 2.583995 2.428102 8.594298 7.720978 7.563245 1.773130 0.000000 5.779701 3.834635 7.737014 7.034812 3.062392 6.128630 4.968058 5.915646 7.604002 2.175785 5.954406 9.068634 1.109164 7.085205 7.161723 6.747367 2.768434 8.124931 8.174285 9.551339 2.170989 7.241915 8.532978 8.842057 4.885548 7.441014 7.537368 2.541835 3.107076 5.274398 9.355056 9.742478 0.000000 5.515335 4.050565 8.595008 6.784207 2.732011 7.048744 5.129454 6.359281 6.905333 2.175816 6.580658 8.429308 1.110539 7.531165 7.915855 6.339986 2.707886 8.722135 8.908584 9.108889 2.174484 8.165608 9.505643 9.681582 5.063992 6.703789 6.633899 3.109501 2.575689 5.898817 8.775137 8.939173 1.768198 0.000000 3.117380 4.059539 5.256466 2.426360 5.041497 6.190160 2.682302 2.166952 4.338080 6.341535 3.425763 4.629484 7.461759 1.094172 3.865214 3.007981 5.051872 2.166872 3.417501 4.425110 8.786945 6.233208 7.538996 8.574394 2.628523 4.836463 5.091678 6.348306 6.755896 4.329000 4.428370 5.736953 7.346598 7.651439 0.000000 5.153686 5.772695 4.483263 4.807635 7.224755 6.213791 4.651806 3.410689 6.334713 8.045162 3.908698 6.280347 9.246038 2.158759 3.395783 5.234226 6.987818 1.090377 2.154724 5.520582 10.420022 5.785901 6.736464 7.978106 4.858931 6.651381 7.257538 7.750170 8.467137 5.004850 6.137009 7.346295 9.058655 9.641179 2.490126 0.000000 6.039223 6.023360 2.506978 6.545963 7.962114 4.675981 5.401045 3.893222 7.612140 8.019221 3.432742 7.759247 9.283646 3.422538 2.164335 6.613379 7.363664 2.174046 1.087651 6.784436 10.177344 3.883292 4.486486 5.807844 5.951862 7.578810 8.606044 7.409587 8.400742 4.341019 7.918674 8.766615 9.121700 9.925738 4.329308 2.508167 0.000000 3.887828 5.886311 7.077680 4.323025 6.985119 7.764214 5.116984 5.113762 2.811653 7.618529 5.689259 2.185265 9.009504 5.082704 6.174677 3.550565 6.762742 5.639796 6.175430 1.096339 9.978331 7.795883 8.854852 9.207195 5.760393 2.560225 3.772143 7.805326 7.245889 6.070504 3.098099 2.544511 9.507521 9.026982 5.011619 5.982898 6.863438 0.000000 3.370831 5.394742 6.425545 3.178320 6.491310 7.389564 4.295104 4.092547 2.819501 7.460559 4.924159 2.183388 8.813959 3.680574 5.318216 2.828399 6.378479 4.226261 5.037734 1.097691 9.951626 7.349303 8.485344 9.118504 4.766906 3.084096 3.872402 7.599202 7.346030 5.567451 2.538818 3.095324 9.115733 8.868290 3.449354 4.427434 5.752677 1.765004 0.000000 4.847962 6.988670 7.985257 4.427513 7.887645 8.987482 5.946760 5.853951 3.496408 8.906216 6.642431 2.175997 10.235087 5.404121 6.972621 4.085647 7.857090 5.833727 6.626158 1.096255 11.337045 8.906703 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6.318870 6.985539 1.106516 10.737223 8.730545 9.895235 10.832015 5.869868 2.621640 3.813143 9.006621 8.217563 6.916878 3.107341 2.555212 9.890861 9.128213 5.440264 6.580340 7.690011 0.000000 3.924516 6.145342 7.747456 2.817712 6.352408 8.494449 4.843765 4.992404 2.857911 8.110208 6.000494 2.195568 9.109219 4.570549 6.539447 2.888993 6.727436 5.279516 6.234141 1.104708 10.481506 8.583114 9.834765 10.912919 4.842264 3.165914 3.894193 8.590646 8.104521 6.591630 2.528809 3.105371 9.310779 8.809402 4.069430 5.394044 6.983109 1.790901 0.000000 5.315845 7.623955 9.377383 4.186641 7.530653 10.024063 6.420236 6.715179 3.533835 9.369501 7.678434 2.196423 10.245434 6.353917 8.233534 4.167624 8.031190 7.032677 7.951816 1.105026 11.597072 10.150796 11.361766 12.378979 6.386346 3.827724 4.366086 9.974202 9.278373 8.182320 2.529620 2.519233 10.505057 9.791178 5.817679 7.082952 8.649219 1.787209 1.784101 0.000000 6.733809 5.161741 9.113174 8.373600 4.830877 7.223824 6.512426 7.542740 8.019892 2.826576 7.437191 9.475707 2.200034 8.850027 8.692704 7.681650 4.223731 9.920971 9.857316 10.544116 1.106407 8.436088 9.593814 9.339743 6.837739 7.991266 7.354729 3.197808 2.603284 6.554760 9.657581 9.755231 3.111163 2.553854 9.136551 10.925164 10.805204 10.576962 10.506924 11.546704 0.000000 7.560664 5.887853 10.160214 8.828118 5.060682 8.449060 7.160278 8.273295 8.813157 3.517637 8.356272 10.178120 2.195485 9.457341 9.622868 8.347729 4.737927 10.588494 10.668838 11.328307 1.104813 9.604067 10.801607 10.634128 7.227291 8.985884 8.089952 3.841281 3.807198 7.598516 10.172568 10.502888 2.524907 2.533047 9.607728 11.521040 11.637398 11.517749 11.232674 12.279277 1.785682 0.000000 7.068767 5.065559 8.730679 8.580457 4.964959 6.952500 6.463639 7.329880 8.718070 2.821247 7.183959 10.175483 2.201328 8.569458 8.340353 8.079014 4.249656 9.553200 9.457013 11.139153 1.106305 8.091010 9.214003 9.008713 6.693153 8.767309 8.180710 2.645263 3.137675 6.368086 10.266267 10.620566 2.556798 3.113823 8.892654 10.528716 10.356692 11.241669 10.928749 12.158694 1.786431 1.785739 0.000000 8.103101 7.176236 2.584355 9.690852 9.502185 3.169726 7.401371 6.226997 10.180279 8.449246 4.901624 11.293686 9.856760 6.722469 3.959469 9.288468 8.437217 6.057027 4.682717 10.938147 10.181644 2.136613 1.106983 2.198466 8.235734 9.643870 10.718061 7.668283 8.337546 4.849232 11.836809 12.063695 10.107460 10.620177 7.809743 6.770167 4.403706 10.522591 10.304677 11.898084 10.157006 11.237857 9.600761 0.000000 7.739646 7.250465 2.584746 9.425395 9.579638 3.168931 7.354991 6.204712 9.557394 8.651897 4.872068 10.604769 10.139276 6.723303 3.958031 8.880065 8.552461 6.079375 4.710767 10.152836 10.515806 2.136133 1.107007 2.198351 8.302939 8.876052 10.154312 8.044591 8.355506 4.802201 11.278280 11.281705 10.535429 10.767563 7.808423 6.806626 4.457297 9.589807 9.630579 11.087776 10.340196 11.609796 10.082330 1.762363 0.000000 8.045465 7.187533 4.108401 10.112730 9.398615 2.863365 7.745513 6.997079 9.878883 7.908986 5.600941 11.140635 9.271904 7.926737 5.275626 9.357511 8.235507 7.682079 6.445019 10.998451 9.303509 2.818098 2.192202 1.103304 8.772616 9.131509 10.230945 7.290239 7.415127 5.015907 11.857881 11.679551 9.834468 9.933946 8.981398 8.598903 6.521255 10.404338 10.647718 12.021082 8.953374 10.372386 8.828195 3.116789 2.564258 0.000000 9.384007 8.428649 4.560162 11.297190 10.704918 3.980485 8.912561 7.975435 11.317693 9.236339 6.562472 12.526174 10.577165 8.722524 5.927773 10.668592 9.538672 8.237737 6.884281 12.268420 10.590369 3.497245 2.181149 1.104037 9.872283 10.616933 11.739430 8.490433 8.875356 6.160277 13.200631 13.139128 11.022762 11.328824 9.812167 9.037432 6.704402 11.700016 11.812969 13.260955 10.344092 11.637859 9.990941 2.533333 2.534827 1.791281 0.000000 8.395826 7.108473 4.106996 10.360134 9.315328 2.860889 7.786942 7.014489 10.485195 7.680712 5.624375 11.801538 8.955173 7.923991 5.275031 9.746570 8.110948 7.662843 6.423253 11.731537 8.916407 2.816561 2.192187 1.103323 8.705468 9.883316 10.792566 6.864803 7.390632 5.058278 12.392395 12.440600 9.366326 9.768513 8.980445 8.568714 6.483960 11.275455 11.264465 12.776904 8.735050 9.946335 8.264631 2.565981 3.116740 1.778514 1.791233 0.000000 0.2064860 0.1372908 0.0942479 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= 271 273 274 274 274 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14905 LenP2D= 44418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.16D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 270 270 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1149.61033955422 -1149.54295929468 0.067380259546 -1149.97375809158 -0.430798796900 -1150.11402244035 -0.140264348770 -1150.21356796378 -0.099545523431 -1150.21771755960 -0.004149595821 -1150.21834392061 -0.000626361009 -1150.21855328900 -0.000209368396 -1150.21856762631 -0.000014337309 -1150.21852506591 0.000042560402 -1150.21852417999 0.000000885924 -1150.21852575118 -0.000001571194 -1150.21852583763 -0.000000086444 -1150.21852587303 -0.000000035402 -1150.21852587533 -0.000000002297 -1150.21852587553 -0.000000000201 -1150.21852587563 -0.000000000102 -1150.21852587564 -0.000000000010 -1150.21852588 18 1.146032775964e+03 -6.844667791235e+03 2.470071310443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04081822e+00 -3.88696701e-01 -8.86122252e-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 47 48 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001614292 0.002689718 -0.017974614 0.013982126 -0.013621515 -0.002434821 0.013409904 0.000251400 0.004020888 -0.005948831 0.013044604 0.068615377 -0.050418375 0.032718580 0.034562686 -0.065890987 -0.008217409 -0.030094367 -0.000127170 -0.007290484 -0.001625946 -0.009427380 0.002648574 0.007868705 -0.005689501 0.009839995 -0.009727297 -0.004069035 -0.007827015 -0.007643504 -0.008711080 -0.002769409 -0.011670675 -0.004466444 0.012542672 0.003296553 -0.005898182 0.003100918 0.002546422 -0.003650434 0.007800518 0.007692436 0.005778968 0.001396543 0.005082998 0.001311236 -0.007629971 -0.056076946 0.042742361 -0.026508577 -0.029204267 0.005611666 0.005217424 0.008899225 0.000235834 0.000602175 0.000634642 0.005914562 -0.000624782 0.001317908 -0.004795355 -0.004159641 -0.001972390 0.062710799 -0.000865691 0.024998349 0.009268720 -0.008301471 0.002015860 -0.000449588 -0.006126435 -0.011505270 0.004833384 0.000597442 -0.001796867 -0.000650766 -0.000416788 0.007439238 0.001848762 -0.000556742 0.002896039 -0.003146128 0.005566501 0.003179570 -0.002048346 0.000399583 0.002796613 0.002363259 0.002767657 0.006217586 -0.000333541 -0.001479856 -0.002360544 0.000475165 -0.001017329 -0.000100174 0.001198257 0.000577520 -0.000948164 0.002324104 -0.001339719 -0.000349867 -0.000979940 -0.000518309 0.000552360 0.001461484 0.001211797 0.002682142 0.003350053 -0.002310599 -0.000251439 0.000320291 -0.001120058 -0.006355304 0.000622302 -0.004512522 0.003380720 0.003570145 0.004296042 0.001875305 0.000774073 0.004396057 -0.004998079 -0.005026109 -0.002327913 0.000012955 0.004550064 -0.004454145 -0.000097946 -0.001656288 0.001935788 -0.002525059 -0.008598171 -0.000070150 -0.001137826 0.001056291 0.004395515 -0.000844010 0.003508260 -0.003012580 -0.000972792 -0.002854711 -0.000917914 0.000083590 0.068615377 0.014312096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.24190414177 -1150.24191369057 -0.000009548798 -1150.24191365863 0.000000031941 -1150.24191372596 -0.000000067329 -1150.24191373412 -0.000000008162 -1150.24191373762 -0.000000003502 -1150.24191373787 -0.000000000241 -1150.24191373779 0.000000000076 -1150.24191374 8 1.144739031247e+03 -6.749530197167e+03 2.423376903800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.50585 0.24693 0.50896 0.26085 0.51044 0.27222 0.50896 0.26126 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 47 48 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.250793 -0.277772 -0.291944 -0.248372 -0.217669 -0.221960 -0.154075 0.477563 -0.498530 -0.494190 -0.463512 -0.353872 -0.345813 -0.420920 0.351125 0.305175 0.277900 -0.205194 -0.403267 -0.684235 -0.682896 0.247148 -0.484336 -0.656990 0.279125 0.239435 0.251599 0.248332 0.245169 0.328710 0.224998 0.204015 0.213149 0.223183 0.271535 0.234436 0.259959 0.204869 0.236611 0.216155 0.209643 0.223862 0.210971 0.247171 0.247214 0.230185 0.217335 0.229772 0.00000 8.85492390e-01 -6.60950162e-01 -5.76380687e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2507 -1.6800 -1.4650 3.1677 -129.9232 -130.5723 -139.5648 -1.9019 7.5972 -4.1059 3.4303 2.7811 -6.2114 -1.9019 7.5972 -4.1059 20.2621 14.1149 59.0403 28.7232 -75.4218 -15.2747 6.1472 -0.9033 -20.0878 22.4889 -6290.1607 -6623.3175 -2055.0049 776.5877 -374.6745 664.2377 -903.4393 -348.3345 -887.1240 -2077.3719 -1321.3462 -1580.9273 -214.9235 -183.9763 289.2237 0 -1150.2419137 7.621E-9 6.231E-6 2.5503223,2.0676845,-4.6180068,-1.4140523,5.6483451,-3.0526239 C01 [X(C18H24O6)] 0.8854924 -0.6609502 -0.5763807 @ -0.000003870 0.000010739 -0.000003294 0.000011735 0.000015344 0.000006767 -0.000018900 -0.000018110 0.000002281 -0.000005938 -0.000000829 0.000002516 0.000000994 0.000003471 -0.000000077 -0.000011840 0.000002078 -0.000001691 -0.000008647 -0.000019946 -0.000008639 0.000001521 0.000004866 0.000011065 0.000004381 0.000019312 -0.000000115 -0.000005153 -0.000000564 -0.000006800 -0.000007282 -0.000005300 0.000005963 -0.000005916 -0.000005819 -0.000005870 0.000003616 -0.000001981 -0.000000946 -0.000004700 -0.000003032 -0.000004010 0.000008696 0.000007486 -0.000005842 0.000008663 -0.000007766 -0.000002250 -0.000004797 -0.000009870 0.000000958 -0.000001393 -0.000003881 -0.000004574 0.000001777 0.000003424 -0.000001600 -0.000002428 0.000002648 0.000000383 0.000001744 0.000000223 -0.000001440 0.000020832 0.000019097 0.000015141 0.000004131 -0.000005465 -0.000021786 0.000005585 0.000004777 0.000012730 0.000000171 -0.000001003 0.000002670 -0.000000963 -0.000004476 0.000000145 -0.000003862 -0.000004679 0.000000145 0.000001407 -0.000000974 -0.000000097 0.000003885 0.000000241 -0.000001895 0.000003780 0.000000754 -0.000003749 -0.000001674 -0.000001334 -0.000000261 0.000000322 0.000001332 0.000002998 0.000000502 0.000000107 -0.000003218 0.000000791 -0.000000701 -0.000002929 -0.000000142 -0.000000833 0.000000237 -0.000003035 0.000001055 0.000001172 -0.000001562 0.000002165 0.000002417 -0.000002557 -0.000000532 0.000002131 -0.000000926 -0.000000615 0.000001065 -0.000001132 -0.000002654 0.000001314 0.000001566 -0.000001682 -0.000001697 0.000003180 -0.000001191 -0.000003847 0.000001595 0.000000614 -0.000003533 -0.000001663 0.000000190 0.000007750 0.000002047 0.000000151 0.000008581 -0.000000094 -0.000000788 0.000001771 0.000001509 0.000002949 -0.000000598 0.000004043 0.000001004 0.000000559 312.1889999999998 AuxInfo=1/0/N:20,21,24,12,13,23,18,9,10,14,19,11,8,15,22,16,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(8,9)(16,17)(20,21)(23,24)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:48OOOO1O1O1CC3CCC3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;;s8;s9;s10;s8;s3s11;s1s4s9;s2s5s10;s14;s15s18;s12;s13;s3s6;s22;s23;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s18;s19;s20;s20;s20;s21;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000239426 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:20,21,24,12,13,23,18,9,10,14,19,11,8,15,22,16,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(8,9)(16,17)(20,21)(23,24)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:48OOOO1O1O1CC3CCC3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;;s8;s9;s10;s8;s3s11;s1s4s9;s2s5s10;s14;s15s18;s12;s13;s3s6;s22;s23;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s18;s19;s20;s20;s20;s21;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15154.inp" -scrdir="/scratch/" chk=000239426-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 000239426 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 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 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| 0.000157 0.000041 0.079650 0.024934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.196763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2031.1723433402 288 672 288 90 90 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 48 48 48 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 0 0 312.1889999999998 AuxInfo=1/0/N:20,21,24,12,13,23,18,9,10,14,19,11,8,15,22,16,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(8,9)(16,17)(20,21)(23,24)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:48OOOO1O1O1CC3CCC3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;;s8;s9;s10;s8;s3s11;s1s4s9;s2s5s10;s14;s15s18;s12;s13;s3s6;s22;s23;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s18;s19;s20;s20;s20;s21;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345659 0.000000 5.708760 5.162459 0.000000 2.337744 4.029234 7.162543 0.000000 3.060640 2.340868 7.463948 3.783538 0.000000 5.543177 4.453978 2.359761 7.519890 6.745600 0.000000 1.501082 1.454727 5.069395 2.772734 2.749365 4.997272 0.000000 2.477603 2.422592 3.781584 3.532473 4.209269 4.280811 1.510562 0.000000 2.401497 4.601600 7.741364 2.479742 4.346885 7.660504 3.790117 4.671033 0.000000 4.251865 2.401806 6.933838 5.836619 2.481340 5.526265 3.753595 4.806188 5.977935 0.000000 3.327910 2.786973 2.527315 4.846072 5.003535 2.905091 2.544900 1.416076 5.564784 4.910609 0.000000 3.753538 6.004596 8.788304 2.940408 5.598460 8.976057 5.013596 5.730509 1.544152 7.445353 6.725659 0.000000 5.424945 3.775114 8.429986 6.677599 2.931647 6.989105 4.984047 6.161017 6.825660 1.542507 6.392932 8.208575 0.000000 3.287480 3.694224 4.237564 3.431703 5.092567 5.333899 2.509546 1.414553 5.039109 6.061584 2.464512 5.767656 7.316689 0.000000 4.541782 4.180820 1.429957 5.796382 6.373533 2.960578 3.823840 2.426956 6.603335 6.242359 1.411971 7.608394 7.720620 2.814058 0.000000 1.408831 3.540248 6.799985 1.250875 3.503524 6.886297 2.470260 3.375875 1.518266 5.274179 4.473100 2.556031 6.220890 3.685569 5.539845 0.000000 2.984399 1.421426 6.547212 4.343178 1.246443 5.611498 2.443552 3.725248 4.764035 1.514470 4.207579 6.166907 2.551977 4.855692 5.596444 3.883151 0.000000 4.521044 4.835924 3.682727 4.701012 6.450545 5.351077 3.812091 2.443339 6.177076 7.180355 2.842884 6.790463 8.499544 1.412717 2.436893 4.940658 6.101371 0.000000 5.041735 5.037055 2.370299 5.751262 7.003307 4.338970 4.330737 2.820876 6.880744 7.263837 2.465571 7.648692 8.682680 2.446796 1.413788 5.747650 6.417492 1.409133 0.000000 4.246190 6.570789 8.417170 3.380660 6.607505 8.961014 5.399125 5.719392 2.576556 8.340229 6.649860 1.544099 9.276843 5.490832 7.274272 3.176923 7.024164 6.249115 7.106209 0.000000 6.705178 4.949047 9.091071 8.148681 4.448865 7.354759 6.285640 7.331513 8.114112 2.554470 7.330393 9.540106 1.542610 8.567661 8.586699 7.606025 3.914692 9.659055 9.673574 10.606836 0.000000 6.083392 5.235391 1.414773 7.857607 7.574044 1.246626 5.504466 4.482394 8.157569 6.595604 3.074462 9.350566 8.074411 5.259333 2.529449 7.329807 6.511501 4.947880 3.724296 9.135568 8.516777 0.000000 7.555831 6.743073 2.382729 9.306448 9.078091 2.476328 7.016237 5.937628 9.548105 7.972353 4.549089 10.695988 9.416232 6.582333 3.772406 8.778520 7.992363 6.056946 4.705926 10.379850 9.721270 1.520414 0.000000 8.334317 7.335234 3.767394 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8.167703 2.204766 5.956888 5.795949 5.846651 2.140392 6.932332 6.869896 8.923410 2.828854 5.953657 7.273819 7.421833 4.314247 6.712566 6.413201 0.000000 4.238996 2.727894 6.878113 6.110384 3.085247 5.260299 4.055066 5.048482 5.819100 1.109483 4.983477 7.338864 2.191123 6.388978 6.304776 5.342249 2.126680 7.459973 7.430560 8.227428 2.786267 6.404159 7.733234 7.793483 4.580350 5.717210 5.380631 1.763371 0.000000 3.429310 2.451467 2.822195 5.316069 4.781857 2.239551 2.762299 2.179033 5.701942 4.217557 1.089260 7.015051 5.744342 3.449308 2.187684 4.753140 3.797424 3.932051 3.457033 7.109488 6.535939 2.832674 4.350172 5.094770 3.759136 5.353798 6.063436 3.843015 4.153011 0.000000 4.107921 6.196590 9.297471 2.700971 5.475816 9.538176 5.161759 5.972362 2.170712 7.578238 7.118049 1.105715 8.206174 5.890691 8.030744 2.743821 6.226607 6.983448 7.984280 2.179256 9.611919 9.918245 11.309498 12.205266 4.889455 3.103135 2.556141 8.318771 7.617712 7.461550 0.000000 4.551050 6.756633 9.610113 3.985539 6.223602 9.653834 5.904463 6.683465 2.163532 7.973438 7.591059 1.106945 8.651158 6.814354 8.497639 3.482240 6.804985 7.822927 8.612571 2.182760 9.909688 10.082804 11.399961 12.172002 5.925959 2.575840 2.442508 8.772598 7.763514 7.783494 1.780292 0.000000 5.754653 4.013746 8.665501 6.705308 2.981963 7.417152 5.101447 6.247479 7.220672 2.175184 6.598909 8.524607 1.106559 7.274019 7.883594 6.450453 2.807467 8.457588 8.732541 9.570084 2.184543 8.422082 9.776766 9.961802 4.957015 7.561346 6.657748 2.550066 3.099637 6.077888 8.395847 9.049785 0.000000 5.332852 4.123093 9.034950 6.434800 2.750573 7.657585 5.153036 6.483089 6.362601 2.173428 6.859603 7.678973 1.105565 7.589679 8.240210 5.943009 2.760006 8.856625 9.149181 8.870578 2.187350 8.738742 10.119825 10.247318 5.141048 6.647655 5.617996 3.105993 2.553734 6.259528 7.643038 8.022600 1.767778 0.000000 3.339866 4.043422 5.332620 2.735319 4.937466 6.351302 2.696166 2.176059 4.735289 6.326581 3.451003 5.272642 7.436387 1.095411 3.909368 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7.437192 9.475707 2.200034 8.850027 8.692704 7.681651 4.223731 9.920972 9.857317 10.544117 1.106407 8.436089 9.593814 9.339744 6.837740 7.991267 7.354730 3.197808 2.603285 6.554760 9.657581 9.755232 3.111163 2.553855 9.136551 10.925165 10.805205 10.576963 10.506925 11.546705 0.000000 7.560665 5.887853 10.160214 8.828119 5.060682 8.449060 7.160278 8.273295 8.813157 3.517637 8.356272 10.178120 2.195485 9.457341 9.622868 8.347730 4.737927 10.588494 10.668838 11.328307 1.104813 9.604067 10.801607 10.634128 7.227291 8.985885 8.089952 3.841280 3.807198 7.598516 10.172568 10.502888 2.524907 2.533047 9.607728 11.521040 11.637398 11.517749 11.232675 12.279277 1.785681 0.000000 7.068768 5.065558 8.730679 8.580457 4.964959 6.952501 6.463639 7.329881 8.718070 2.821247 7.183959 10.175483 2.201327 8.569458 8.340354 8.079015 4.249656 9.553200 9.457013 11.139154 1.106305 8.091011 9.214004 9.008714 6.693154 8.767310 8.180710 2.645263 3.137675 6.368087 10.266267 10.620566 2.556797 3.113823 8.892654 10.528716 10.356693 11.241669 10.928749 12.158694 1.786431 1.785738 0.000000 8.103100 7.176236 2.584355 9.690852 9.502185 3.169726 7.401372 6.226998 10.180279 8.449246 4.901624 11.293686 9.856760 6.722469 3.959469 9.288468 8.437217 6.057027 4.682717 10.938148 10.181645 2.136613 1.106984 2.198466 8.235735 9.643871 10.718061 7.668283 8.337546 4.849233 11.836809 12.063694 10.107460 10.620177 7.809742 6.770167 4.403705 10.522592 10.304677 11.898084 10.157007 11.237856 9.600762 0.000000 7.739646 7.250465 2.584746 9.425395 9.579638 3.168931 7.354992 6.204713 9.557394 8.651897 4.872068 10.604769 10.139276 6.723303 3.958032 8.880065 8.552461 6.079375 4.710767 10.152836 10.515806 2.136133 1.107007 2.198351 8.302939 8.876052 10.154312 8.044591 8.355506 4.802202 11.278280 11.281704 10.535430 10.767563 7.808423 6.806626 4.457296 9.589806 9.630578 11.087776 10.340197 11.609796 10.082330 1.762364 0.000000 8.045465 7.187533 4.108401 10.112730 9.398616 2.863365 7.745513 6.997080 9.878884 7.908986 5.600941 11.140636 9.271904 7.926737 5.275626 9.357512 8.235508 7.682080 6.445019 10.998452 9.303509 2.818099 2.192201 1.103304 8.772616 9.131510 10.230945 7.290239 7.415127 5.015908 11.857881 11.679551 9.834468 9.933946 8.981398 8.598903 6.521255 10.404339 10.647718 12.021082 8.953374 10.372385 8.828196 3.116789 2.564258 0.000000 9.384007 8.428649 4.560162 11.297189 10.704918 3.980484 8.912561 7.975436 11.317693 9.236339 6.562472 12.526174 10.577165 8.722524 5.927773 10.668592 9.538672 8.237737 6.884281 12.268420 10.590369 3.497245 2.181149 1.104036 9.872283 10.616934 11.739429 8.490432 8.875356 6.160277 13.200631 13.139128 11.022762 11.328823 9.812167 9.037432 6.704401 11.700016 11.812968 13.260955 10.344092 11.637859 9.990941 2.533333 2.534827 1.791280 0.000000 8.395825 7.108473 4.106996 10.360134 9.315327 2.860889 7.786942 7.014489 10.485195 7.680712 5.624375 11.801538 8.955172 7.923991 5.275031 9.746570 8.110947 7.662843 6.423253 11.731537 8.916407 2.816562 2.192188 1.103323 8.705468 9.883316 10.792565 6.864803 7.390632 5.058278 12.392394 12.440600 9.366326 9.768513 8.980445 8.568714 6.483959 11.275455 11.264465 12.776904 8.735050 9.946334 8.264631 2.565981 3.116740 1.778514 1.791233 0.000000 C18H24O6 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 0 0 312.1889999999998 AuxInfo=1/0/N:20,21,24,12,13,23,18,9,10,14,19,11,8,15,22,16,17,7,6,4,5,3,1,2/E:(1,2)(4,5)(8,9)(16,17)(20,21)(23,24)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:48OOOO1O1O1CC3CCC3CCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;;;s8;s9;s10;s8;s3s11;s1s4s9;s2s5s10;s14;s15s18;s12;s13;s3s6;s22;s23;s7;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s18;s19;s20;s20;s20;s21;s21;s21;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2064860 0.1372908 0.0942479 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= 18528 NPrTT= 94104 LenC2= 14905 LenP2D= 44418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.16D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 269 269 269 270 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1149.62595820340 -1149.39842716025 0.227531043157 -1149.97161486733 -0.573187707084 -1150.07829244971 -0.106677582378 -1150.22784868989 -0.149556240180 -1150.24000559968 -0.012156909790 -1150.24149547383 -0.001489874149 -1150.24186155154 -0.000366077717 -1150.24188872822 -0.000027176675 -1150.24189911425 -0.000010386028 -1150.24189601433 0.000003099916 -1150.24189990549 -0.000003891154 -1150.24189988765 0.000000017832 -1150.24189993447 -0.000000046814 -1150.24189993821 -0.000000003747 -1150.24189993848 -0.000000000266 -1150.24189993857 -0.000000000088 -1150.24189993863 -0.000000000066 -1150.24189994 18 1.144739131515e+03 -6.749530407560e+03 2.423377032766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049337. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.62D+02 6.22D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.92D+02 2.61D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.53D-01 6.60D-02. 144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 2.44D-04 1.10D-03. 86 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 3.19D-08 1.10D-05. 8 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.62D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.25D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 672 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.217 4.926 228.936 11.893 28.160 165.203 427.293 -3.601 365.085 41.598 80.506 297.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4747.900S Sun Feb 4 23:50:20 2018 -18.82252 -18.81459 -18.80732 -18.77392 -18.77189 -18.76417 -10.04243 -10.03753 -10.03111 -10.02077 -9.98029 -9.92954 -9.92286 -9.91892 -9.91852 -9.91646 -9.91378 -9.91353 -9.91210 -9.89970 -9.89659 -9.89442 -9.88703 -9.87909 -1.02951 -1.02074 -1.00157 -0.95203 -0.95078 -0.92424 -0.79438 -0.73921 -0.72765 -0.72421 -0.71082 -0.68801 -0.66754 -0.64740 -0.62590 -0.61595 -0.57448 -0.56233 -0.55519 -0.53257 -0.51907 -0.50801 -0.50533 -0.46086 -0.45537 -0.45271 -0.44662 -0.43768 -0.43695 -0.43204 -0.42162 -0.41558 -0.40497 -0.40386 -0.39647 -0.38908 -0.38569 -0.38540 -0.37434 -0.36631 -0.36251 -0.34900 -0.34747 -0.34526 -0.34345 -0.33474 -0.33416 -0.32931 -0.32401 -0.32190 -0.31215 -0.31174 -0.30717 -0.30297 -0.29853 -0.29791 -0.29538 -0.29141 -0.29093 -0.27565 -0.26518 -0.23785 -0.23713 -0.23613 -0.22935 -0.21995 -0.06814 -0.06057 -0.05263 -0.04668 -0.02997 0.05495 0.06023 0.06637 0.08199 0.08515 0.08950 0.10015 0.10267 0.10495 0.11030 0.11605 0.11921 0.12445 0.12885 0.13422 0.14041 0.14636 0.14903 0.14949 0.15606 0.15781 0.15987 0.16062 0.16423 0.17126 0.17298 0.17636 0.17774 0.18323 0.18695 0.18734 0.18897 0.19175 0.19676 0.20562 0.20757 0.20918 0.21848 0.22302 0.22621 0.22889 0.23894 0.24767 0.25121 0.25344 0.25975 0.26420 0.26920 0.27188 0.27576 0.27787 0.28617 0.28820 0.28968 0.29477 0.29848 0.30118 0.30496 0.30841 0.31157 0.32051 0.32640 0.33337 0.34048 0.34518 0.35499 0.35644 0.36588 0.36982 0.37455 0.37914 0.38396 0.38953 0.39250 0.39680 0.39972 0.41175 0.41359 0.42067 0.43066 0.43900 0.44035 0.45074 0.45802 0.46301 0.47748 0.48694 0.49254 0.49708 0.50617 0.51341 0.51661 0.53029 0.54632 0.56243 0.58410 0.59391 0.60450 0.62143 0.63165 0.64804 0.65915 0.66040 0.67164 0.67949 0.68892 0.70180 0.72431 0.73369 0.74145 0.75324 0.78978 0.81193 0.81720 0.83800 0.84617 0.85497 0.85650 0.87495 0.87768 0.88578 0.89843 0.91467 0.91838 0.93602 0.93702 0.95140 0.95434 0.96586 0.98183 0.98883 1.00014 1.00343 1.02962 1.03761 1.04092 1.06007 1.06066 1.07003 1.07899 1.08290 1.08688 1.09052 1.09960 1.10455 1.10925 1.12018 1.13619 1.14681 1.16340 1.17581 1.19100 1.22098 1.22857 1.26522 1.27537 1.28987 1.31381 1.32754 1.36920 1.40977 1.42987 1.48138 1.64589 1.65677 1.70659 1.72223 1.74094 1.81946 22.31636 22.37757 22.38336 22.40122 22.51825 22.53722 22.54114 22.54299 22.56521 22.60026 22.62759 22.63043 22.63901 22.65123 22.65639 22.65882 22.69946 22.77645 41.50109 41.50671 41.52903 41.53212 41.54222 41.55976 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 47 48 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.250720 -0.277684 -0.292040 -0.248319 -0.217622 -0.221987 -0.154189 0.477638 -0.498525 -0.494101 -0.463412 -0.353889 -0.345866 -0.420828 0.351073 0.305111 0.277690 -0.205249 -0.403274 -0.684261 -0.682842 0.247242 -0.484298 -0.657015 0.279154 0.239440 0.251579 0.248323 0.245142 0.328685 0.225007 0.204025 0.213148 0.223189 0.271505 0.234449 0.259960 0.204874 0.236616 0.216164 0.209628 0.223850 0.210957 0.247164 0.247200 0.230196 0.217330 0.229780 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.250720 -0.277684 -0.292040 -0.248319 -0.217622 -0.221987 0.124965 0.477638 -0.007506 -0.000636 -0.134727 0.075143 0.090471 -0.149322 0.351073 0.305111 0.277690 0.029200 -0.143314 -0.026606 -0.038407 0.247242 0.010066 0.020291 0.00000 1.13154578e+00 -1.03907937e-01 5.11452915e-01 2.61216993e+02 4.92564516e+00 2.28935504e+02 1.18930235e+01 2.81596697e+01 1.65202678e+02 -11.6827 -2.7068 0.0004 0.0007 0.0009 3.3452 5.3441 14.6032 17.4593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7060 14.3152 17.3437 23.9768 29.6648 35.9005 37.3931 44.6176 49.9518 62.2525 69.2878 89.8518 98.2314 108.1092 136.5885 156.0090 175.2635 186.0920 204.0811 225.9462 229.5907 239.3817 251.6974 265.2004 283.2021 295.2514 303.9428 322.3057 346.8122 363.0462 373.8309 436.1259 487.4167 527.4508 533.5249 546.3569 557.7744 570.6036 574.8339 624.9392 648.2685 655.8723 679.0867 703.8954 737.2270 754.4973 778.6690 790.4842 806.6281 838.6303 841.9914 849.0345 866.7323 870.0485 877.9018 908.0562 914.7903 927.6729 945.6752 959.4344 986.6437 990.4882 997.7070 1015.4288 1052.0045 1064.9454 1069.2204 1074.0891 1081.1332 1084.8577 1090.5097 1096.5344 1104.1068 1109.2529 1127.0164 1136.0837 1141.4897 1178.7016 1217.9781 1220.3813 1228.4645 1242.6908 1265.2247 1281.0913 1291.1127 1297.2155 1319.6279 1334.4479 1344.0003 1347.6487 1351.6361 1364.3136 1389.3492 1391.4048 1396.4660 1399.7215 1436.8166 1437.8981 1439.2767 1440.2848 1463.1449 1471.9040 1474.1488 1477.2937 1478.3542 1479.3073 1480.1879 1486.1862 1487.8754 1601.4456 1607.2844 1643.9417 1657.3456 1665.2333 2976.1263 2978.6253 2984.5411 2985.1919 2997.8644 3000.8596 3001.0119 3002.8290 3036.0685 3044.6606 3044.8406 3047.3857 3054.5741 3058.7182 3076.8343 3078.5298 3079.6673 3085.4972 3098.5431 3103.4776 3140.2108 3156.4170 3174.0137 3220.1581 2.2087 3.5309 2.6915 3.0996 6.9446 3.3355 3.1211 3.7054 3.3806 7.9874 3.9368 4.5442 3.0444 2.9682 2.8994 3.7786 4.4798 1.2795 2.9083 1.1135 2.0994 4.2727 4.3838 5.2330 1.9802 5.9574 4.4590 6.1344 3.8100 4.6422 2.6901 3.2757 3.7785 2.7570 4.3206 3.3519 3.8669 6.5556 5.9463 5.3437 3.2820 4.8127 6.3380 2.3684 1.2034 4.3262 1.7039 1.3427 1.6914 4.1983 4.9043 3.1198 1.7349 1.9988 2.1393 2.1023 2.5239 1.4323 1.5146 3.4599 3.5123 1.6010 4.8588 1.8342 2.2746 1.5272 3.3694 2.9722 1.9769 1.6039 1.8885 2.0770 1.9298 2.9646 2.2651 2.0507 2.6307 1.1233 1.2837 1.3321 2.2314 1.1726 1.2493 1.1930 1.3405 1.3596 1.1615 1.7279 1.4140 1.6330 1.6256 1.7739 6.8792 1.2199 1.2153 1.2119 1.0988 1.3181 1.6944 1.1417 1.0752 1.0390 1.0527 2.6228 1.0500 1.0414 1.0528 1.0789 1.0500 6.6241 6.4890 9.5665 9.7813 10.3969 1.0361 1.0360 1.0639 1.0629 1.0548 1.0621 1.0423 1.0612 1.0959 1.0988 1.0994 1.0859 1.0993 1.0970 1.0992 1.1005 1.1002 1.1009 1.1004 1.1004 1.0875 1.0932 1.0987 1.0927 0.0001 0.0004 0.0005 0.0010 0.0036 0.0025 0.0026 0.0043 0.0050 0.0182 0.0111 0.0216 0.0173 0.0204 0.0319 0.0542 0.0811 0.0261 0.0714 0.0335 0.0652 0.1443 0.1636 0.2168 0.0936 0.3060 0.2427 0.3755 0.2700 0.3605 0.2215 0.3671 0.5289 0.4519 0.7246 0.5895 0.7088 1.2576 1.1577 1.2296 0.8126 1.2198 1.7221 0.6914 0.3854 1.4510 0.6087 0.4943 0.6484 1.7397 2.0485 1.3250 0.7679 0.8915 0.9714 1.0213 1.2444 0.7262 0.7981 1.8765 2.0145 0.9254 2.8496 1.1143 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