Gaussian 09 GINC-KIMIK2033 CBGUSER 000289719 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:12,9,10,15,16,14,17,11,6,8,5,4,7,13,3,2,1/E:(2,3)/CRV:8.3,10.3/rA:41OOCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s3;s3;s7s8;s8;s1s2;s13;s14;s15;s2s16;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31015.inp" -scrdir="/scratch/" chk=000289719.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 000289719 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 16 16 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 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 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 (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 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 7 13 13 17 4 5 9 10 6 7 18 6 8 19 20 21 11 22 11 12 23 24 25 26 27 28 29 30 31 32 14 33 15 34 35 16 36 37 17 38 39 40 41 1.4522 1.4318 1.4255 1.4474 1.5783 1.5857 1.5173 1.531 1.5605 1.5499 1.0897 1.5632 1.5161 1.0901 1.0937 1.0927 1.5163 1.1139 1.3474 1.4876 1.0939 1.0951 1.102 1.0947 1.0956 1.0956 1.0806 1.098 1.0998 1.0991 1.5316 1.1089 1.5335 1.1068 1.1083 1.5339 1.1049 1.1097 1.5293 1.1048 1.1073 1.1045 1.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 7 13 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 20 1 1 1 4 4 11 5 5 11 3 3 3 23 23 24 3 3 3 26 26 27 7 7 8 8 8 8 30 30 31 1 1 1 2 2 14 13 13 13 15 15 34 14 14 14 16 16 36 15 15 15 17 17 38 2 2 2 16 16 40 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 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 17 5 9 10 9 10 10 6 7 18 7 18 18 6 8 19 8 19 19 5 20 21 20 21 21 4 11 22 11 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 8 29 29 30 31 32 31 32 32 2 14 33 14 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 115.8707 115.852 84.9903 118.9363 112.3493 117.8493 111.958 109.0754 87.8709 111.8412 116.782 105.5365 118.2397 113.642 87.5165 108.7621 117.1672 106.8373 117.797 115.2478 86.3553 114.4749 116.7028 114.5057 116.1908 107.7144 111.5033 104.5516 107.9913 110.7419 110.5854 111.296 117.3701 117.9678 124.6608 111.2359 111.5139 112.4875 108.187 107.4681 105.6612 112.8716 110.8964 110.8932 107.1489 107.2496 107.5302 119.2838 115.9823 124.7153 112.6583 110.9212 111.2738 107.1471 107.2831 107.2903 109.2272 105.0598 111.3613 114.1905 102.0932 114.9835 111.727 108.7808 109.0542 110.2552 109.9458 106.9475 110.7035 110.1073 109.1406 110.4299 109.797 106.5675 109.7015 110.6072 109.9835 110.3066 109.7951 106.3974 110.6754 107.8122 101.8799 112.1024 113.0937 110.6987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 13 13 13 7 7 7 17 17 17 13 13 13 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 8 8 8 19 19 19 3 3 6 6 19 19 1 1 4 4 22 22 5 5 12 12 5 5 5 11 11 11 1 1 1 2 2 2 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 7 7 7 13 13 13 13 13 13 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 11 22 2 14 33 1 14 33 16 40 41 6 7 18 6 7 18 6 7 18 6 8 19 6 8 19 6 8 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 20 21 5 20 21 5 20 21 1 11 22 1 11 22 1 11 22 4 20 21 4 20 21 4 20 21 11 12 11 12 11 12 8 29 8 29 8 29 7 29 7 29 30 31 32 30 31 32 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 2 40 41 2 40 41 2 40 41 79.3758 -160.9191 -42.3112 60.0751 -177.0192 -51.928 67.1962 -50.0839 -174.8184 55.6152 -67.3182 176.1326 -26.9112 78.9832 -147.6829 -146.0791 -40.1847 93.1492 84.7925 -169.3131 -35.9792 26.8692 -80.0764 147.0282 147.0678 40.1222 -92.7732 -85.2308 167.8236 34.9282 154.7043 -84.4242 34.0799 54.3786 175.2501 -66.2458 -74.6849 46.1866 164.6907 -48.854 71.3843 -169.2194 44.813 165.0513 -75.5525 177.0632 -62.6985 56.6977 27.2789 -88.0405 144.8607 -84.8119 159.8687 32.7699 146.7419 31.4225 -95.6764 72.2916 -43.6825 -167.5366 166.299 50.3249 -73.5292 -62.5684 -178.5425 57.6034 -27.1476 88.1421 -145.212 81.711 -162.9993 -36.3533 -146.7363 -31.4466 95.1993 48.4753 -131.9213 -44.6767 134.9266 -177.63 1.9734 -123.1739 55.3317 -2.9585 175.5471 120.4871 -61.0073 0.2256 -178.1401 -179.3485 2.2858 -179.6375 60.2553 -59.1053 -0.0657 -120.1729 120.4664 -73.4044 164.6479 48.3405 46.2473 -75.7004 167.9923 163.8086 41.8609 -74.4464 -49.6978 -172.0919 71.2617 71.3978 -50.9963 -167.6428 -170.9273 66.6786 -49.9678 55.6894 177.5913 -65.1728 177.8951 -60.203 57.0329 -64.8802 57.0217 174.2576 -57.5149 62.8924 -171.1003 -179.5963 -59.189 66.8183 63.4611 -176.1317 -50.1243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10515 LenP2D= 34343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.46D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00235 0.00556 0.00614 0.00729 0.00929 0.01003 0.01148 0.01180 0.01577 0.01704 0.01862 0.02122 0.02638 0.02678 0.02874 0.02981 0.03019 0.03296 0.04159 0.04203 0.04373 0.04659 0.04734 0.04897 0.05055 0.05105 0.05128 0.05279 0.05453 0.05609 0.05662 0.05717 0.05758 0.06112 0.06243 0.06502 0.06902 0.07171 0.07309 0.07378 0.07524 0.07722 0.07867 0.07896 0.07930 0.08068 0.08609 0.09097 0.09502 0.09717 0.10866 0.11677 0.11811 0.12383 0.13232 0.14294 0.14829 0.15510 0.15954 0.15989 0.16000 0.16003 0.16007 0.16015 0.16031 0.16105 0.16355 0.16533 0.19979 0.20503 0.21388 0.22134 0.22311 0.23294 0.24759 0.25835 0.26082 0.27228 0.28197 0.28357 0.28955 0.29264 0.29656 0.29813 0.30624 0.31063 0.32212 0.32658 0.32698 0.32791 0.32889 0.32993 0.33153 0.33168 0.33241 0.33327 0.33479 0.33701 0.33743 0.33845 0.33952 0.34079 0.34185 0.34214 0.34296 0.34381 0.34420 0.34657 0.34769 0.34846 0.35564 0.36353 0.37723 0.40401 0.41988 0.51726 RFO step: Lambda=-4.40361625D-08. 1 2 0.00060592 0.00000038 0.00000035 0.00000003 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 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.82802 2.76194 2.77572 2.80431 3.00379 3.02119 2.90752 2.92436 2.97661 2.93049 2.08735 2.98084 2.89137 2.08557 2.08148 2.08383 2.86924 2.10162 2.57632 2.85333 2.09452 2.09064 2.07776 2.08550 2.09194 2.09167 2.07213 2.08639 2.09460 2.09440 2.90429 2.09258 2.92328 2.09184 2.08776 2.92440 2.08961 2.09072 2.90703 2.09291 2.09341 2.09644 2.08331 1.98922 1.97251 1.47754 2.09647 1.94600 2.07798 1.94862 1.88965 1.53012 1.97044 2.04856 1.85774 2.06220 1.95286 1.52319 1.91621 2.05451 1.86981 2.07467 1.97474 1.49829 1.97329 2.04188 1.98949 2.02389 1.91058 1.97441 1.87315 1.85843 1.92946 1.89830 1.92898 2.03414 2.07940 2.16962 1.91798 1.92389 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-0.00010 -0.00012 -0.00012 -0.00009 -0.00011 -0.00010 0.00041 0.00063 0.00062 0.00038 0.00061 0.00059 0.00061 0.00084 0.00082 -0.00029 -0.00028 -0.00037 -0.00051 -0.00050 -0.00059 -0.00046 -0.00045 -0.00055 0.00005 -0.00009 -0.00001 0.00005 -0.00010 -0.00001 0.00014 0.00000 0.00009 0.00011 0.00005 0.00010 0.00011 0.00005 0.00010 0.00012 0.00006 0.00012 2.82790 2.76229 2.77558 2.80438 3.00365 3.02118 2.90755 2.92438 2.97660 2.93060 2.08731 2.98079 2.89139 2.08555 2.08147 2.08379 2.86920 2.10163 2.57632 2.85333 2.09453 2.09060 2.07772 2.08547 2.09191 2.09166 2.07210 2.08636 2.09459 2.09437 2.90425 2.09254 2.92327 2.09186 2.08774 2.92445 2.08958 2.09070 2.90701 2.09291 2.09338 2.09641 2.08331 1.98927 1.97244 1.47756 2.09655 1.94607 2.07793 1.94852 1.88964 1.53010 1.97033 2.04866 1.85792 2.06219 1.95275 1.52314 1.91630 2.05452 1.86978 2.07473 1.97467 1.49828 1.97329 2.04188 1.98935 2.02393 1.91065 1.97440 1.87319 1.85854 1.92946 1.89823 1.92892 2.03418 2.07946 2.16953 1.91788 1.92388 1.96683 1.88034 1.89928 1.87312 1.97980 1.92219 1.92266 1.87953 1.88004 1.87606 2.09232 2.05451 2.13635 1.95281 1.93400 1.94033 1.88704 1.88823 1.85786 1.95314 1.86113 1.93584 1.96060 1.79448 1.96081 1.94087 1.88258 1.89520 1.91710 1.93984 1.88649 1.92106 1.92009 1.90297 1.93055 1.91197 1.87648 1.91830 1.93447 1.91750 1.90838 1.90677 1.87782 1.94477 1.90566 1.81973 1.92357 1.95972 1.90726 1.39923 -2.75096 -0.68492 1.05224 -3.08063 -0.94061 1.13532 -0.95766 -3.06946 0.99342 -1.13544 3.11114 -0.49142 1.37409 -2.59826 -2.59706 -0.73155 1.57930 1.44901 -2.96867 -0.65782 0.49084 -1.38071 2.60967 2.61396 0.74242 -1.55039 -1.44709 2.96455 0.67174 2.99660 -1.21679 0.87533 1.22523 -2.98816 -0.89604 -1.02418 1.04562 3.13774 -0.81308 1.29480 -2.92195 0.80638 2.91426 -1.30249 3.12661 -1.04870 1.01773 0.49775 -1.49767 2.54159 -1.47792 2.80984 0.56592 2.59243 0.59700 -1.64692 1.32168 -0.77956 -2.90034 2.97119 0.86995 -1.25083 -1.03518 -3.13642 1.02598 -0.49477 1.48486 -2.55572 1.42304 -2.88052 -0.63790 -2.59542 -0.61580 1.62682 0.84620 -2.30088 -0.78259 2.35352 -3.10281 0.03330 -2.19394 0.94384 -0.03321 3.10457 2.06933 -1.07607 -0.00781 3.13778 3.13959 0.00199 -3.12983 1.04593 -1.01646 0.00582 -2.10160 2.11919 -1.21749 2.96256 0.92216 0.92816 -1.17497 3.06781 2.94142 0.83829 -1.20211 -0.93526 -3.06696 1.16242 1.14739 -0.98431 -3.03812 -3.04895 1.10254 -0.95127 0.96579 3.07733 -1.13287 3.09128 -1.08036 0.99262 -1.12644 0.98510 3.05808 -0.99146 1.12701 -3.02549 -3.11861 -1.00014 1.13054 1.11369 -3.05103 -0.92034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000009 0.004045 0.000606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.485346e-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 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 7 13 13 17 4 5 9 10 6 7 18 6 8 19 20 21 11 22 11 12 23 24 25 26 27 28 29 30 31 32 14 33 15 34 35 16 36 37 17 38 39 40 41 1.4965 1.4616 1.4688 1.484 1.5895 1.5987 1.5386 1.5475 1.5752 1.5507 1.1046 1.5774 1.53 1.1036 1.1015 1.1027 1.5183 1.1121 1.3633 1.5099 1.1084 1.1063 1.0995 1.1036 1.107 1.1069 1.0965 1.1041 1.1084 1.1083 1.5369 1.1073 1.5469 1.107 1.1048 1.5475 1.1058 1.1064 1.5383 1.1075 1.1078 1.1094 1.1024 -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 A81 A82 A83 A84 A85 A86 7 13 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 20 1 1 1 4 4 11 5 5 11 3 3 3 23 23 24 3 3 3 26 26 27 7 7 8 8 8 8 30 30 31 1 1 1 2 2 14 13 13 13 15 15 34 14 14 14 16 16 36 15 15 15 17 17 38 2 2 2 16 16 40 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 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 17 5 9 10 9 10 10 6 7 18 7 18 18 6 8 19 8 19 19 5 20 21 20 21 21 4 11 22 11 22 22 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 8 29 29 30 31 32 31 32 32 2 14 33 14 33 33 15 34 35 34 35 35 16 36 37 36 37 37 17 38 39 38 39 39 16 40 41 40 41 41 113.9741 113.0165 84.6566 120.1191 111.4974 119.0595 111.6476 108.2692 87.6696 112.8976 117.374 106.4405 118.1554 111.8906 87.2722 109.7909 117.7146 107.1322 118.8698 113.1441 85.8458 113.0613 116.9909 113.9894 115.9603 109.4681 113.1255 107.3234 106.4804 110.55 108.7648 110.5222 116.5478 119.1411 124.3103 109.892 110.2309 112.6915 107.7386 108.8182 107.3146 113.4355 110.1311 110.1651 107.6881 107.7157 107.4903 119.882 117.7095 122.4081 111.8913 110.8088 111.1732 108.1176 108.186 106.4482 111.9073 106.6341 110.9276 112.3352 102.8075 112.3417 111.2067 107.8697 108.582 109.8476 111.1362 108.0867 110.0764 110.0101 109.0327 110.6104 109.5476 107.5109 109.9102 110.8323 109.8657 109.3514 109.2467 107.5891 111.4222 109.1909 104.2649 110.2142 112.284 109.2745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 13 13 13 7 7 7 17 17 17 13 13 13 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 8 8 8 19 19 19 3 3 6 6 19 19 1 1 4 4 22 22 5 5 12 12 5 5 5 11 11 11 1 1 1 2 2 2 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 7 7 13 13 13 13 13 13 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 11 22 2 14 33 1 14 33 16 40 41 6 7 18 6 7 18 6 7 18 6 8 19 6 8 19 6 8 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 20 21 5 20 21 5 20 21 1 11 22 1 11 22 1 11 22 4 20 21 4 20 21 4 20 21 11 12 11 12 11 12 8 29 8 29 8 29 7 29 7 29 30 31 32 30 31 32 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 17 38 39 17 38 39 17 38 39 2 40 41 2 40 41 2 40 80.1562 -157.6329 -39.2581 60.2818 -176.5131 -53.8974 65.0549 -54.8648 -175.8519 56.9264 -65.0501 178.2621 -28.1535 78.7221 -148.8661 -148.799 -41.9235 90.4883 83.0309 -170.0936 -37.6818 28.1193 -79.115 149.5172 149.7605 42.5262 -88.8415 -82.9113 169.8544 38.4867 171.6799 -69.7221 50.1388 70.1902 -171.2118 -51.3509 -58.7025 59.8955 179.7565 -46.7077 74.0624 -167.5379 46.08 166.8502 -74.7502 179.0282 -60.2017 58.1979 28.5156 -85.8226 145.6164 -84.688 160.9738 32.4129 148.526 34.1878 -94.3731 75.7463 -44.6436 -166.1621 170.2551 49.8652 -71.6533 -59.2956 -179.6855 58.796 -28.3459 85.0798 -146.4289 81.5325 -165.0418 -36.5505 -148.704 -35.2783 93.213 48.494 -131.8211 -44.8308 134.8541 -177.7701 1.9148 -125.7231 54.0678 -1.923 177.8679 118.5512 -61.6578 -0.4419 179.7773 179.8913 0.1105 -179.32 59.9343 -58.2324 0.3388 -120.4069 121.4263 -69.7804 169.7064 52.8008 53.1577 -67.3556 175.7388 168.4956 47.9824 -68.9232 -53.5699 -175.7079 66.6231 65.7696 -56.3684 -174.0374 -174.6653 63.1967 -54.4722 55.3328 176.3233 -64.9085 177.1147 -61.8948 56.8734 -64.5485 56.442 175.2102 -56.8127 64.57 -173.3539 -178.6895 -57.3067 64.7693 63.8029 -174.8143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:12,9,10,15,16,14,17,11,6,8,5,4,7,13,3,2,1/E:(2,3)/CRV:8.3,10.3/rA:41OOCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s3;s3;s7s8;s8;s1s2;s13;s14;s15;s2s16;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329487 0.000000 3.145346 5.057875 0.000000 2.482158 3.839232 1.578301 0.000000 3.820232 5.614157 1.585744 2.137407 0.000000 3.779445 4.987238 2.177892 1.560508 1.563154 0.000000 1.452230 2.861843 2.590989 1.549866 2.786117 2.476472 0.000000 3.408404 5.249990 2.521812 2.738818 1.516064 2.472806 2.472459 0.000000 2.941563 5.167563 1.517317 2.666580 2.657974 3.565721 3.043122 2.942068 0.000000 4.434053 6.128962 1.531020 2.583166 2.583458 2.908021 3.945863 3.881046 2.482876 0.000000 2.348319 4.025720 2.881476 2.523049 2.447853 2.797017 1.516285 1.347351 3.104659 4.387146 0.000000 4.682843 6.537009 3.746389 4.208226 2.574238 3.721713 3.885470 1.487587 3.919394 4.940789 2.511578 0.000000 1.431788 1.425544 4.090310 3.170257 4.956058 4.586350 2.444083 4.743896 3.981506 5.102096 3.664554 6.075876 0.000000 2.352771 2.483447 4.976483 4.420642 6.012060 5.904830 3.717992 5.708393 4.419818 5.913963 4.658658 6.902332 1.531640 0.000000 2.987182 2.891210 5.949420 5.402111 6.744746 6.748414 4.335002 6.106708 5.267553 7.084404 4.931757 7.100952 2.536997 1.533465 0.000000 3.556930 2.448811 6.691628 5.826601 7.285302 7.032141 4.607504 6.574181 6.286339 7.880926 5.269753 7.585995 2.902806 2.523396 1.533904 0.000000 2.924208 1.447379 5.948566 4.862450 6.323151 5.884015 3.563686 5.624900 5.855265 7.190306 4.289583 6.700101 2.434437 2.918664 2.504641 1.529294 0.000000 2.815251 3.661517 2.286579 1.089706 3.125272 2.287326 2.223535 3.827543 3.272756 2.784317 3.493889 5.297784 2.993932 4.260096 5.441958 5.815335 4.909500 0.000000 4.877158 6.702065 2.298134 3.123561 1.090093 2.284956 3.874804 2.212821 3.265447 2.784394 3.394637 2.698946 6.019246 7.026225 7.765265 8.353233 7.402931 4.011461 0.000000 4.675272 5.726448 2.682001 2.246244 2.248988 1.093720 3.451200 3.448144 4.190367 2.815207 3.887069 4.564345 5.314511 6.638276 7.614431 7.898737 6.751372 2.584296 2.580565 0.000000 4.052475 4.929794 3.151221 2.271933 2.268305 1.092706 2.610701 2.635966 4.399983 4.000250 2.774302 3.744962 4.831685 6.239507 6.913858 6.980176 5.684296 2.941102 2.929929 1.765647 0.000000 2.085417 2.404540 3.551219 2.203813 3.559439 2.833022 1.113877 3.217349 4.144482 4.776351 2.183267 4.544816 2.573875 4.008389 4.511701 4.407541 3.107044 2.574043 4.613711 3.716044 2.593456 0.000000 3.892856 6.179677 2.168257 3.558314 2.895797 4.139362 3.920760 3.130546 1.093927 2.860227 3.620782 3.714732 5.017989 5.350040 6.063940 7.144828 6.756735 4.251850 3.177833 4.710917 4.965243 5.029359 0.000000 3.208488 5.251860 2.172627 3.141435 3.595143 4.272974 3.625938 3.999035 1.095129 2.635038 4.000056 5.012343 3.915352 4.106099 5.136212 6.281755 6.040046 3.412834 4.174823 4.761481 5.167253 4.663955 1.773081 0.000000 2.204641 4.527090 2.189916 2.813918 3.005438 3.821184 2.585564 2.738418 1.101998 3.452821 2.510477 3.708984 3.410576 3.767058 4.381676 5.388043 5.007009 3.490750 3.784770 4.647572 4.442368 3.673535 1.770537 1.750791 0.000000 5.022694 6.464008 2.201163 2.783349 2.752321 2.653564 4.284175 4.214290 3.460724 1.094673 4.780042 5.266177 5.609548 6.600446 7.791140 8.434362 7.595308 2.869511 2.808575 2.162764 3.698552 4.930116 3.836211 3.688473 4.338735 0.000000 4.472913 5.996726 2.177358 2.929979 3.527502 3.641659 4.261493 4.691242 2.757294 1.095585 4.963392 5.843424 4.872496 5.537888 6.846406 7.702196 7.150120 2.764101 3.858134 3.527202 4.708445 5.052661 3.297851 2.460259 3.692063 1.762345 0.000000 5.183276 7.060810 2.177303 3.531824 2.963628 3.680199 4.759986 4.215160 2.708697 1.095565 4.935843 5.002218 5.969329 6.639539 7.744799 8.654888 8.037268 3.855442 2.818246 3.578918 4.746702 5.671609 2.655784 2.875689 3.781562 1.763471 1.767383 0.000000 2.628713 4.051172 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:12,9,10,15,16,14,17,11,6,8,5,4,7,13,3,2,1/E:(2,3)/CRV:8.3,10.3/rA:41OOCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s3;s3;s7s8;s8;s1s2;s13;s14;s15;s2s16;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428091 0.000000 3.262941 5.221519 0.000000 2.543096 3.936858 1.589539 0.000000 3.928185 5.723928 1.598745 2.146930 0.000000 3.866982 5.048370 2.191831 1.575153 1.577395 0.000000 1.496526 2.954924 2.617180 1.550749 2.804141 2.503711 0.000000 3.520904 5.360724 2.559985 2.755530 1.530049 2.500230 2.495318 0.000000 3.120349 5.431801 1.538594 2.710786 2.704222 3.620795 3.126326 3.038220 0.000000 4.553642 6.285497 1.547505 2.593116 2.603095 2.894682 3.972916 3.929620 2.500966 0.000000 2.428603 4.113772 2.916311 2.522535 2.462586 2.816585 1.518336 1.363328 3.214870 4.429654 0.000000 4.806177 6.653182 3.811184 4.250317 2.621239 3.777370 3.924097 1.509915 4.030278 5.025975 2.541488 0.000000 1.461554 1.468847 4.235290 3.233128 5.060147 4.639656 2.480564 4.849707 4.216676 5.250324 3.732137 6.199053 0.000000 2.405029 2.497058 5.186568 4.511451 6.192641 6.003330 3.788938 5.904535 4.744091 6.129901 4.804490 7.133249 1.536884 0.000000 2.994891 2.936534 6.105554 5.467298 6.880273 6.830106 4.385595 6.255481 5.521620 7.254055 5.042014 7.275673 2.544606 1.546932 0.000000 3.592256 2.497242 6.848926 5.913200 7.398503 7.109798 4.675509 6.682470 6.539961 8.053026 5.350339 7.696849 2.937789 2.536012 1.547524 0.000000 2.978744 1.483975 6.088751 4.947556 6.414324 5.949584 3.639008 5.708094 6.090181 7.335322 4.353689 6.777865 2.462566 2.930002 2.526404 1.538333 0.000000 2.829893 3.719064 2.315452 1.104577 3.156854 2.311530 2.214090 3.857857 3.315047 2.810601 3.494829 5.354813 3.004768 4.272945 5.450454 5.867140 4.967530 0.000000 4.998430 6.825389 2.327050 3.159369 1.103636 2.321044 3.904974 2.210536 3.299395 2.832186 3.407610 2.716437 6.145312 7.236410 7.921004 8.478316 7.500932 4.077757 0.000000 4.745469 5.773092 2.662018 2.248021 2.261461 1.101474 3.474162 3.481949 4.197592 2.742094 3.911623 4.634572 5.347649 6.703287 7.673548 7.966817 6.813839 2.594722 2.627273 0.000000 4.139274 4.956514 3.179291 2.296458 2.286268 1.102718 2.651962 2.663836 4.481299 3.997346 2.799158 3.793923 4.861843 6.313181 6.982103 7.034737 5.725452 2.967054 2.957691 1.799681 0.000000 2.102551 2.440316 3.554276 2.179731 3.546930 2.816462 1.112129 3.217747 4.220140 4.767033 2.173962 4.562901 2.550204 4.013722 4.534922 4.456773 3.166798 2.534748 4.613562 3.704530 2.588857 0.000000 4.183582 6.529049 2.180881 3.629709 3.049632 4.247014 4.126004 3.454411 1.108374 2.723682 3.951284 4.101205 5.311437 5.744230 6.451309 7.534497 7.129566 4.266960 3.287714 4.711980 5.140652 5.222154 0.000000 3.150484 5.304431 2.183680 3.061134 3.629804 4.255871 3.524740 4.031648 1.106321 2.738054 3.970656 5.104433 3.936113 4.224858 5.180467 6.327648 6.062195 3.314965 4.263364 4.722521 5.150767 4.549932 1.788752 0.000000 2.594469 5.017794 2.209386 2.958255 2.952108 3.892858 2.791982 2.700181 1.099505 3.487372 2.607318 3.603425 3.888999 4.344646 4.847407 5.842498 5.434725 3.684628 3.667706 4.686395 4.542948 3.893322 1.795439 1.776768 0.000000 5.116206 6.555620 2.229612 2.785355 2.789769 2.630473 4.296548 4.266214 3.494710 1.103601 4.812250 5.362958 5.701085 6.748484 7.909443 8.552495 7.688641 2.880156 2.896669 2.074464 3.676656 4.892556 3.750635 3.771378 4.387944 0.000000 4.577127 6.175221 2.190761 2.954417 3.555022 3.653349 4.293864 4.742333 2.741846 1.107009 5.007827 5.926053 5.028584 5.740444 7.002230 7.884371 7.313394 2.804394 3.912839 3.485002 4.731397 5.059938 3.072602 2.512085 3.763591 1.784879 0.000000 5.329521 7.248200 2.191089 3.546237 2.969859 3.660295 4.796508 4.260404 2.725624 1.106866 4.986570 5.083567 6.155490 6.919969 7.969865 8.867337 8.209842 3.891889 2.834307 3.498509 4.735587 5.672270 2.477830 3.065090 3.753304 1.785077 1.785256 0.000000 2.734131 4.163177 3.951372 3.533589 3.493851 3.852595 2.248559 2.159494 3.996191 5.485780 1.096522 2.820482 3.982826 4.886592 4.779923 4.955946 4.016242 4.417319 4.350582 4.953915 3.656576 2.629514 4.687269 4.695050 3.166200 5.905862 6.017515 6.002037 0.000000 4.916170 6.635657 4.612166 4.872878 3.561509 4.558244 4.203876 2.177597 4.640140 5.949442 2.691964 1.104071 6.306910 7.146564 7.052849 7.382262 6.516226 5.956988 3.797939 5.507168 4.416445 4.741589 4.784691 5.652689 3.981003 6.335486 6.773488 6.060224 2.514383 0.000000 5.247091 7.323833 3.878853 4.692579 2.913412 4.339090 4.546127 2.167380 3.829075 4.941961 3.265448 1.108417 6.681247 7.470300 7.648266 8.255985 7.480468 5.776112 2.760350 5.088337 4.582002 5.343133 3.608412 4.919533 3.496186 5.410166 5.833037 4.772205 3.587621 1.791276 0.000000 5.636260 7.297980 4.359379 4.717138 2.906949 3.875107 4.555729 2.171877 4.852575 5.391849 3.274943 1.108308 6.959287 8.016394 8.209400 8.520380 7.476818 5.799597 2.721951 4.585900 3.738824 5.040573 4.878693 5.936987 4.573730 5.527101 6.387649 5.420560 3.600402 1.791963 1.775560 0.000000 2.125682 2.026041 4.007067 2.919208 4.975580 4.350807 2.711066 5.096336 4.231430 4.745767 4.161961 6.547539 1.107343 2.209542 3.515826 3.891529 3.352364 2.336842 6.022977 4.860548 4.689951 2.751790 5.322842 3.844345 4.188829 5.085605 4.402527 5.734325 4.644776 6.821664 7.003708 7.218734 0.000000 3.352773 2.789573 5.946579 5.169794 7.022186 6.666120 4.602848 6.857166 5.609511 6.719893 5.761052 8.145345 2.152077 1.106954 2.186578 2.824285 3.358810 4.718203 8.067855 7.257916 6.970458 4.674576 6.611579 4.976054 5.335110 7.263244 6.202570 7.564319 5.882630 8.191672 8.502963 8.987795 2.448038 0.000000 2.570646 3.430559 4.817874 4.471864 5.998766 6.018454 3.980167 5.820889 4.134357 5.655545 4.896355 7.010749 2.159798 1.104796 2.201382 3.505750 3.915699 4.276559 6.969831 6.674600 6.498273 4.469684 5.043324 3.459916 3.831350 6.403300 5.187365 6.335712 5.087553 7.106398 7.187853 7.944553 2.590318 1.790326 0.000000 3.987612 3.937562 6.947421 6.429360 7.819024 7.841055 5.428210 7.210058 6.208533 8.021032 6.045803 8.173469 3.501171 2.187780 1.105772 2.195972 3.494026 6.365276 8.831840 8.658923 8.047539 5.627564 7.062490 5.752798 5.556830 8.739247 7.678796 8.682427 5.760775 7.924837 8.460053 9.149361 4.358512 2.502115 2.564243 0.000000 2.704269 3.344300 5.701791 5.240216 6.350645 6.513126 4.053118 5.567557 4.995642 6.972736 4.401489 6.443877 2.833245 2.175608 1.106359 2.182791 2.800751 5.442380 7.345475 7.437767 6.664074 4.365365 5.848028 4.817748 4.171590 7.687783 6.851962 7.591457 4.028581 6.149526 6.770950 7.423026 3.881515 3.091721 2.494246 1.784086 0.000000 4.360633 3.446169 7.610923 6.738850 8.034834 7.845628 5.384877 7.147776 7.224378 8.900492 5.814441 7.996762 3.942871 3.506713 2.200109 1.107520 2.173056 6.807122 9.087709 8.765587 7.693578 5.165471 8.160643 7.093833 6.414974 9.425586 8.798442 9.662696 5.228616 7.536105 8.563815 8.828198 4.946947 3.845270 4.365256 2.562258 2.511713 0.000000 4.317614 2.776162 7.497841 6.474326 8.145987 7.712741 5.380871 7.561760 7.254899 8.579427 6.237937 8.660931 3.337184 2.817727 2.187950 1.107784 2.171899 6.250682 9.241276 8.480652 7.649606 5.066957 8.280085 6.924934 6.663537 9.028696 8.304117 9.450270 5.937475 8.403438 9.228596 9.454867 4.081719 2.654524 3.845566 2.515762 3.098461 1.787537 0.000000 2.684065 2.124916 5.678276 4.667541 5.815988 5.536830 3.189277 4.913287 5.637420 7.055573 3.552226 5.847759 2.757027 3.345161 2.809975 2.185541 1.109390 4.934046 6.865983 6.503299 5.267296 2.841942 6.612710 5.786578 4.863405 7.445755 7.177557 7.847828 3.037581 5.495921 6.568806 6.564045 3.726817 4.042550 4.139811 3.828014 2.629318 2.497690 3.094500 0.000000 3.943767 2.055186 6.888074 5.615630 7.075978 6.447951 4.345354 6.366633 7.042087 8.105239 5.030136 7.397594 3.359380 3.908602 3.503354 2.206359 1.102439 5.590928 8.148848 7.268877 6.065987 3.639108 8.088393 7.055821 6.411764 8.345406 8.117428 9.021903 4.654566 7.098497 8.195797 7.989562 4.077783 4.147352 4.943157 4.363302 3.837315 2.573286 2.496415 1.803760 0.000000 0.8561534 0.2758927 0.2541394 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10453 LenP2D= 34014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.50D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.009030408620 -735.122442004599 -0.113411595979 -735.383543608515 -0.261101603916 -735.386245227766 -0.002701619251 -735.390413169085 -0.004167941319 -735.390562169595 -0.000149000510 -735.390576774880 -0.000014605285 -735.390579580300 -0.000002805420 -735.390821093439 -0.000241513139 -735.390821365406 -0.000000271967 -735.390821421360 -0.000000055954 -735.390821689977 -0.000000268616 -735.390821700650 -0.000000010674 -735.390821701018 -0.000000000367 -735.390821701033 -0.000000000015 -735.390821701061 -0.000000000027 -735.390821701 16 7.323812338650e+02 -4.388727485677e+03 1.583074619609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27576253e-02 -3.92227053e-02 -2.11694802e-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 8 8 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 0.003053698 0.002059526 -0.018744912 0.006436400 0.006648569 0.027061559 0.000243280 -0.000253680 0.000606580 -0.002604330 -0.007372180 0.000297085 0.004944278 0.001932733 0.003865043 -0.002819676 0.000762367 0.006610961 -0.007522423 -0.000138289 0.002420024 -0.009849955 -0.002257218 -0.001507308 0.010868251 -0.005592241 -0.008970373 -0.001505040 -0.000952083 0.004373199 0.004826897 0.004286739 0.012716125 -0.001029202 -0.007002096 -0.007821234 -0.002662544 0.007977153 -0.002089647 0.000848187 0.013252944 -0.000098186 -0.000141936 -0.002410903 -0.008463032 0.006484919 -0.004983086 -0.001328721 0.005419286 -0.006434548 0.003340499 0.006060210 0.004796418 0.005676823 -0.007802516 -0.002049968 -0.003901870 -0.002935502 0.005641806 0.002143981 0.001525789 -0.006729988 0.001754322 -0.002450691 0.001134458 0.000464910 -0.008107699 0.001819315 -0.005591692 0.001523797 0.008002765 0.000273947 -0.003213391 0.001398357 -0.000158980 -0.003358450 -0.000818643 0.005961535 0.004946771 0.005406448 -0.000140151 -0.004393023 0.001077814 -0.005779341 0.003211784 -0.008979259 -0.005147190 0.003415158 -0.002944384 -0.001232338 -0.004056052 0.002638083 -0.003366389 -0.005300367 -0.001386826 0.002503640 0.001218264 0.004092196 -0.004128513 0.001119508 -0.000973555 0.001147366 -0.000402174 -0.000774902 0.003143093 0.000339372 0.000977460 -0.000231569 0.000733405 0.000117601 0.001836192 -0.000257600 -0.002218631 -0.000695984 -0.001049844 0.000569058 0.001767318 0.002324640 -0.005250868 -0.003960393 0.001918519 -0.005068463 -0.004606375 0.027061559 0.005362335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.402062445043 -735.402069563982 -0.000007118939 -735.402069540214 0.000000023768 -735.402069573002 -0.000000032788 -735.402069574171 -0.000000001170 -735.402069574421 -0.000000000250 -735.402069574441 -0.000000000020 -735.402069574 7 7.315897000414e+02 -4.345425972642e+03 1.561937040437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V 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8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85929 0.94197 0.94300 1.02455 1.24672 1.13221 0.24204 0.41342 0.36522 1.13242 0.85933 0.94769 0.90346 1.21935 1.05715 1.12882 0.39092 0.24059 0.36983 1.17444 0.81398 0.72659 0.49558 0.84006 0.83787 0.86032 0.01428 -0.07708 -0.03997 1.17438 0.81398 0.72261 0.62161 0.85848 0.87557 0.86208 0.04553 0.15127 0.14220 1.17437 0.81397 0.72043 0.68343 0.90628 0.85692 0.84022 0.30281 0.01246 0.06889 1.17435 0.81413 0.72588 0.65393 0.85456 0.91440 0.86484 0.13730 0.30260 0.10645 1.17445 0.81393 0.74144 0.60114 0.80285 0.86876 0.87544 0.00920 0.01528 0.08517 1.17446 0.81398 0.75786 0.36810 0.91883 0.83560 0.79538 -0.15889 -0.08629 0.05568 1.17423 0.81425 0.72398 0.71453 0.91547 0.92887 0.87052 0.19783 0.25377 0.16021 1.17426 0.81424 0.72385 0.71705 0.90429 0.88379 0.91742 0.21646 0.18048 0.23890 1.17436 0.81401 0.74161 0.57801 0.92017 0.86643 0.82563 0.09980 0.25162 0.24475 1.17421 0.81430 0.72410 0.74114 0.91908 0.90472 0.90533 0.24551 0.20918 0.21047 1.17459 0.81394 0.76302 0.52272 0.80297 0.81761 0.85011 0.05212 0.08685 0.11908 1.17426 0.81420 0.72528 0.62774 0.89360 0.88940 0.89028 0.13513 0.15381 0.12761 1.17429 0.81429 0.72349 0.62293 0.90343 0.87270 0.88272 0.16429 0.10084 0.14564 1.17429 0.81428 0.72535 0.61022 0.88253 0.89733 0.88399 0.13879 0.15131 0.10833 1.17442 0.81416 0.74508 0.61421 0.87781 0.80350 0.89809 0.11626 0.10883 0.15423 0.52007 0.23940 0.51936 0.23955 0.51611 0.26122 0.51560 0.24196 0.51159 0.25828 0.51043 0.29852 0.51028 0.28551 0.51024 0.22828 0.51468 0.26096 0.51042 0.27562 0.51055 0.27752 0.51494 0.25416 0.51043 0.26010 0.50710 0.26601 0.50752 0.26797 0.52101 0.27338 0.51188 0.28545 0.51097 0.27279 0.51563 0.27116 0.51151 0.26559 0.51212 0.28893 0.51236 0.28160 0.51349 0.28602 0.51754 0.26869 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 O O 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 -0.300830 -0.249565 0.353934 -0.267712 -0.379773 -0.548442 0.012348 0.525277 -0.753656 -0.770743 -0.516383 -0.848039 -0.003012 -0.431303 -0.404605 -0.386418 -0.306604 0.240526 0.241094 0.222674 0.242446 0.230128 0.191047 0.204209 0.261483 0.224359 0.213964 0.211932 0.230903 0.229476 0.226889 0.224512 0.205607 0.202667 0.216241 0.213208 0.222901 0.198950 0.206041 0.200497 0.213772 0.00000 -9.45031581e-02 -5.80871928e-02 -2.10627341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2402 -0.1476 -0.5354 0.6051 -95.7171 -100.0813 -107.7901 -0.3795 -3.1075 1.7921 5.4791 1.1148 -6.5939 -0.3795 -3.1075 1.7921 17.8006 -27.3934 12.7478 12.3761 -16.1197 -8.9696 -8.6027 -9.2425 4.9106 -3.8271 -4381.2966 -1205.2852 -764.2351 49.7958 -17.7271 64.9531 -23.1106 -27.7436 -29.7429 -929.5203 -887.7106 -317.1087 -16.4432 7.4089 14.9256 0 -735.4020696 8.611E-9 2.222E-5 4.0735652,0.8288607,-4.9024259,-0.2821275,-2.3103785,1.3323909 C01 [X(C15H24O2)] -0.0945032 -0.0580872 -0.2106273 @ -0.000084706 -0.000035432 -0.000023263 -0.000027683 0.000042036 -0.000005289 0.000020196 -0.000029212 0.000039669 -0.000037880 0.000038160 -0.000007819 -0.000021005 0.000035448 -0.000014196 0.000000138 -0.000010354 0.000005483 0.000012260 -0.000016300 -0.000037624 -0.000002306 0.000003645 0.000004357 0.000025173 -0.000001155 -0.000023380 -0.000000668 0.000022795 -0.000007583 0.000025673 -0.000015454 0.000003583 0.000000993 -0.000002649 -0.000004840 0.000124967 0.000022296 0.000077714 -0.000036683 -0.000023234 -0.000004953 0.000010013 0.000004214 -0.000014784 -0.000001848 -0.000001884 0.000034486 0.000012648 -0.000043320 -0.000028769 -0.000005988 -0.000018059 -0.000007430 0.000014596 0.000000667 -0.000008765 -0.000007567 0.000014732 -0.000019293 -0.000010328 0.000027654 -0.000011535 -0.000004200 0.000005931 0.000001923 0.000009205 0.000001263 0.000001445 -0.000007563 -0.000011382 -0.000007138 -0.000004434 0.000009750 0.000002338 0.000008038 0.000006190 -0.000016208 -0.000008440 -0.000004063 -0.000011908 0.000012380 -0.000005039 -0.000005604 -0.000021022 0.000007780 0.000006600 -0.000005926 0.000008530 0.000004572 0.000003892 -0.000004455 0.000001318 0.000005942 0.000009032 -0.000008650 -0.000022223 -0.000010247 -0.000015299 0.000012065 -0.000007047 0.000012960 0.000017058 0.000005583 0.000010320 -0.000001175 -0.000014172 0.000011511 0.000004455 -0.000004827 0.000013596 -0.000004060 -0.000017850 0.000021125 -0.000005844 -0.000009009 0.000001784 0.000002608 0.000014185 0.000013194 -0.000000753 0.000005252 0.000016352 212.15929999999992 AuxInfo=1/0/N:12,9,10,15,16,14,17,11,6,8,5,4,7,13,3,2,1/E:(2,3)/CRV:8.3,10.3/rA:41OOCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s3;s3;s7s8;s8;s1s2;s13;s14;s15;s2s16;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000289719 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:12,9,10,15,16,14,17,11,6,8,5,4,7,13,3,2,1/E:(2,3)/CRV:8.3,10.3/rA:41OOCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s3;s3;s7s8;s8;s1s2;s13;s14;s15;s2s16;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31717.inp" -scrdir="/scratch/" chk=000289719-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 000289719 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 16 16 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 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 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 (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| 0.000586 0.000142 0.069601 0.027005 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.871407e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.4972057444 218 504 218 65 65 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 41 41 41 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 0 212.15929999999992 AuxInfo=1/0/N:12,9,10,15,16,14,17,11,6,8,5,4,7,13,3,2,1/E:(2,3)/CRV:8.3,10.3/rA:41OOCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s3;s3;s7s8;s8;s1s2;s13;s14;s15;s2s16;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.428091 0.000000 3.262941 5.221520 0.000000 2.543096 3.936859 1.589539 0.000000 3.928184 5.723928 1.598745 2.146929 0.000000 3.866981 5.048371 2.191831 1.575153 1.577395 0.000000 1.496525 2.954924 2.617180 1.550749 2.804141 2.503712 0.000000 3.520903 5.360724 2.559985 2.755530 1.530050 2.500230 2.495318 0.000000 3.120348 5.431801 1.538594 2.710786 2.704222 3.620795 3.126326 3.038220 0.000000 4.553642 6.285497 1.547504 2.593116 2.603095 2.894682 3.972916 3.929620 2.500967 0.000000 2.428602 4.113772 2.916312 2.522535 2.462587 2.816585 1.518336 1.363328 3.214869 4.429654 0.000000 4.806177 6.653182 3.811185 4.250316 2.621239 3.777370 3.924096 1.509914 4.030278 5.025974 2.541488 0.000000 1.461554 1.468847 4.235290 3.233128 5.060147 4.639656 2.480563 4.849707 4.216676 5.250324 3.732136 6.199052 0.000000 2.405030 2.497058 5.186568 4.511451 6.192641 6.003330 3.788937 5.904535 4.744090 6.129901 4.804489 7.133248 1.536885 0.000000 2.994892 2.936534 6.105555 5.467298 6.880273 6.830106 4.385595 6.255481 5.521620 7.254056 5.042014 7.275673 2.544606 1.546932 0.000000 3.592257 2.497242 6.848926 5.913200 7.398504 7.109798 4.675509 6.682471 6.539961 8.053026 5.350339 7.696849 2.937789 2.536012 1.547524 0.000000 2.978744 1.483975 6.088751 4.947556 6.414324 5.949584 3.639008 5.708094 6.090181 7.335322 4.353689 6.777864 2.462566 2.930003 2.526404 1.538334 0.000000 2.829893 3.719065 2.315452 1.104577 3.156853 2.311530 2.214090 3.857857 3.315047 2.810600 3.494829 5.354812 3.004769 4.272945 5.450455 5.867140 4.967530 0.000000 4.998430 6.825389 2.327051 3.159370 1.103637 2.321043 3.904974 2.210536 3.299396 2.832186 3.407610 2.716437 6.145312 7.236410 7.921005 8.478317 7.500932 4.077757 0.000000 4.745469 5.773092 2.662019 2.248021 2.261461 1.101474 3.474163 3.481949 4.197592 2.742095 3.911623 4.634572 5.347649 6.703287 7.673549 7.966818 6.813839 2.594722 2.627273 0.000000 4.139273 4.956514 3.179292 2.296457 2.286268 1.102718 2.651962 2.663836 4.481299 3.997346 2.799158 3.793923 4.861843 6.313181 6.982103 7.034737 5.725451 2.967054 2.957691 1.799680 0.000000 2.102551 2.440316 3.554276 2.179731 3.546931 2.816462 1.112129 3.217747 4.220140 4.767034 2.173961 4.562901 2.550204 4.013722 4.534923 4.456773 3.166798 2.534749 4.613562 3.704530 2.588857 0.000000 4.183581 6.529049 2.180880 3.629709 3.049632 4.247013 4.126004 3.454410 1.108374 2.723681 3.951284 4.101205 5.311437 5.744229 6.451309 7.534497 7.129565 4.266959 3.287714 4.711980 5.140651 5.222154 0.000000 3.150483 5.304431 2.183679 3.061134 3.629803 4.255871 3.524739 4.031647 1.106321 2.738054 3.970656 5.104433 3.936112 4.224858 5.180467 6.327648 6.062195 3.314964 4.263364 4.722522 5.150767 4.549932 1.788752 0.000000 2.594470 5.017794 2.209385 2.958255 2.952108 3.892858 2.791982 2.700181 1.099504 3.487372 2.607318 3.603425 3.888999 4.344646 4.847407 5.842499 5.434726 3.684628 3.667707 4.686396 4.542948 3.893322 1.795438 1.776767 0.000000 5.116206 6.555620 2.229612 2.785355 2.789769 2.630473 4.296548 4.266214 3.494711 1.103602 4.812250 5.362959 5.701085 6.748484 7.909443 8.552495 7.688641 2.880155 2.896670 2.074464 3.676656 4.892556 3.750635 3.771379 4.387944 0.000000 4.577127 6.175221 2.190761 2.954417 3.555021 3.653349 4.293863 4.742333 2.741846 1.107009 5.007827 5.926052 5.028584 5.740444 7.002230 7.884370 7.313394 2.804394 3.912839 3.485002 4.731397 5.059938 3.072602 2.512085 3.763590 1.784878 0.000000 5.329520 7.248200 2.191088 3.546237 2.969859 3.660295 4.796508 4.260404 2.725624 1.106865 4.986570 5.083566 6.155489 6.919968 7.969865 8.867337 8.209842 3.891889 2.834307 3.498510 4.735586 5.672270 2.477830 3.065090 3.753303 1.785078 1.785256 0.000000 2.734131 4.163177 3.951372 3.533588 3.493851 3.852595 2.248559 2.159494 3.996190 5.485780 1.096522 2.820481 3.982825 4.886592 4.779923 4.955947 4.016242 4.417318 4.350582 4.953915 3.656576 2.629514 4.687269 4.695049 3.166201 5.905862 6.017514 6.002037 0.000000 4.916170 6.635657 4.612166 4.872877 3.561509 4.558244 4.203876 2.177597 4.640140 5.949442 2.691964 1.104072 6.306910 7.146563 7.052849 7.382262 6.516226 5.956988 3.797940 5.507169 4.416445 4.741589 4.784691 5.652688 3.981003 6.335487 6.773488 6.060224 2.514383 0.000000 5.247091 7.323833 3.878853 4.692579 2.913411 4.339089 4.546127 2.167380 3.829074 4.941961 3.265449 1.108417 6.681247 7.470299 7.648267 8.255985 7.480468 5.776112 2.760349 5.088336 4.582002 5.343133 3.608412 4.919533 3.496186 5.410166 5.833036 4.772205 3.587621 1.791277 0.000000 5.636259 7.297980 4.359379 4.717137 2.906949 3.875106 4.555728 2.171877 4.852575 5.391848 3.274943 1.108308 6.959286 8.016393 8.209401 8.520380 7.476818 5.799596 2.721951 4.585900 3.738824 5.040572 4.878692 5.936987 4.573730 5.527101 6.387648 5.420559 3.600402 1.791964 1.775560 0.000000 2.125682 2.026041 4.007067 2.919208 4.975580 4.350807 2.711066 5.096336 4.231430 4.745767 4.161961 6.547538 1.107344 2.209543 3.515826 3.891530 3.352364 2.336842 6.022977 4.860548 4.689951 2.751790 5.322842 3.844345 4.188830 5.085605 4.402527 5.734324 4.644776 6.821664 7.003708 7.218733 0.000000 3.352773 2.789572 5.946578 5.169794 7.022186 6.666120 4.602848 6.857165 5.609510 6.719893 5.761052 8.145344 2.152077 1.106954 2.186578 2.824285 3.358811 4.718203 8.067855 7.257916 6.970457 4.674576 6.611579 4.976053 5.335110 7.263244 6.202570 7.564318 5.882630 8.191672 8.502962 8.987794 2.448038 0.000000 2.570647 3.430560 4.817874 4.471865 5.998766 6.018454 3.980166 5.820890 4.134357 5.655545 4.896355 7.010749 2.159798 1.104796 2.201383 3.505750 3.915700 4.276559 6.969832 6.674600 6.498273 4.469685 5.043324 3.459916 3.831350 6.403300 5.187365 6.335712 5.087553 7.106398 7.187853 7.944553 2.590319 1.790326 0.000000 3.987613 3.937562 6.947421 6.429360 7.819024 7.841055 5.428209 7.210057 6.208533 8.021032 6.045802 8.173468 3.501171 2.187780 1.105771 2.195972 3.494027 6.365276 8.831840 8.658923 8.047539 5.627564 7.062490 5.752798 5.556830 8.739247 7.678796 8.682426 5.760775 7.924837 8.460053 9.149361 4.358513 2.502115 2.564242 0.000000 2.704270 3.344300 5.701791 5.240217 6.350646 6.513126 4.053118 5.567558 4.995642 6.972737 4.401489 6.443877 2.833244 2.175607 1.106359 2.182791 2.800752 5.442380 7.345476 7.437767 6.664074 4.365365 5.848028 4.817748 4.171590 7.687783 6.851962 7.591457 4.028582 6.149526 6.770951 7.423026 3.881515 3.091721 2.494246 1.784086 0.000000 4.360633 3.446169 7.610922 6.738850 8.034834 7.845628 5.384877 7.147776 7.224377 8.900492 5.814440 7.996761 3.942870 3.506713 2.200109 1.107520 2.173056 6.807122 9.087709 8.765587 7.693578 5.165471 8.160642 7.093832 6.414974 9.425586 8.798442 9.662696 5.228616 7.536104 8.563815 8.828198 4.946947 3.845271 4.365256 2.562258 2.511713 0.000000 4.317614 2.776162 7.497841 6.474326 8.145987 7.712740 5.380871 7.561759 7.254898 8.579427 6.237936 8.660931 3.337184 2.817727 2.187949 1.107783 2.171899 6.250682 9.241276 8.480652 7.649606 5.066957 8.280085 6.924933 6.663537 9.028695 8.304116 9.450269 5.937474 8.403438 9.228596 9.454867 4.081719 2.654525 3.845566 2.515761 3.098461 1.787537 0.000000 2.684065 2.124916 5.678277 4.667542 5.815988 5.536830 3.189277 4.913287 5.637419 7.055574 3.552226 5.847758 2.757027 3.345160 2.809975 2.185541 1.109390 4.934046 6.865983 6.503299 5.267297 2.841942 6.612710 5.786577 4.863406 7.445755 7.177557 7.847828 3.037581 5.495921 6.568807 6.564045 3.726817 4.042550 4.139811 3.828013 2.629318 2.497689 3.094500 0.000000 3.943767 2.055187 6.888074 5.615630 7.075978 6.447951 4.345355 6.366633 7.042087 8.105239 5.030136 7.397593 3.359380 3.908602 3.503354 2.206359 1.102439 5.590928 8.148849 7.268877 6.065988 3.639108 8.088393 7.055821 6.411765 8.345406 8.117428 9.021903 4.654566 7.098497 8.195798 7.989562 4.077783 4.147352 4.943158 4.363302 3.837315 2.573285 2.496415 1.803760 0.000000 C15H24O2 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 0 212.15929999999992 AuxInfo=1/0/N:12,9,10,15,16,14,17,11,6,8,5,4,7,13,3,2,1/E:(2,3)/CRV:8.3,10.3/rA:41OOCCCCCC3CCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s4;s5;s3;s3;s7s8;s8;s1s2;s13;s14;s15;s2s16;s4;s5;s6;s6;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8561536 0.2758927 0.2541394 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= 11325 NPrTT= 56374 LenC2= 10453 LenP2D= 34014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.50D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.041858939796 -735.148902638659 -0.107043698863 -735.394191085124 -0.245288446465 -735.396639168266 -0.002448083143 -735.401803192824 -0.005164024558 -735.402046989507 -0.000243796683 -735.402073915751 -0.000026926243 -735.402080025484 -0.000006109733 -735.402017584858 0.000062440627 -735.402018434916 -0.000000850058 -735.402018180762 0.000000254154 -735.402018740545 -0.000000559783 -735.402018749565 -0.000000009020 -735.402018751184 -0.000000001619 -735.402018751370 -0.000000000186 -735.402018751385 -0.000000000015 -735.402018751 16 7.315900387560e+02 -4.345426697615e+03 1.561937434363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187755. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.16D+02 8.30D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 6.78D+01 2.83D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 8.78D-02 2.39D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 1.72D-05 3.01D-04. 55 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.11D-09 3.67D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 6.88D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 550 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.671 -0.372 154.352 -1.686 -0.132 137.671 300.876 -2.672 246.484 -10.868 2.899 235.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3370S 2018-04-13T05:20:30.000+02:00 -18.75506 -18.75271 -9.98120 -9.93900 -9.93239 -9.90615 -9.90268 -9.89822 -9.89695 -9.89123 -9.89074 -9.89039 -9.88956 -9.88719 -9.88177 -9.87686 -9.86212 -0.95015 -0.89380 -0.79474 -0.71823 -0.70744 -0.68764 -0.66540 -0.64519 -0.60586 -0.59882 -0.57444 -0.56455 -0.54304 -0.52729 -0.49696 -0.48148 -0.45036 -0.43638 -0.43158 -0.41931 -0.40527 -0.39794 -0.38617 -0.37763 -0.37477 -0.37262 -0.36143 -0.35718 -0.35069 -0.35047 -0.33795 -0.32789 -0.32368 -0.32049 -0.31678 -0.31359 -0.30070 -0.28931 -0.28655 -0.28104 -0.27778 -0.26338 -0.25551 -0.24153 -0.23075 -0.21520 -0.20435 -0.18807 -0.01827 0.06661 0.07251 0.08303 0.08689 0.09694 0.10164 0.10507 0.11183 0.11770 0.11890 0.12472 0.12638 0.13516 0.13968 0.14146 0.14317 0.14838 0.15244 0.15601 0.16274 0.16496 0.16906 0.17391 0.17478 0.17779 0.18859 0.19348 0.19661 0.20057 0.20517 0.21105 0.21346 0.21711 0.22242 0.22708 0.23063 0.23797 0.24421 0.25066 0.25737 0.26035 0.26552 0.27252 0.28288 0.28958 0.30022 0.30512 0.31375 0.32098 0.32527 0.33226 0.33514 0.34218 0.35150 0.35408 0.37037 0.38132 0.38719 0.39277 0.39614 0.40412 0.41514 0.42448 0.42562 0.43346 0.43499 0.44144 0.44841 0.46113 0.46841 0.47848 0.48952 0.49306 0.50592 0.51907 0.52916 0.53856 0.56133 0.56798 0.59689 0.61312 0.62634 0.65432 0.66198 0.69215 0.70167 0.73312 0.75004 0.80439 0.82557 0.85416 0.87507 0.89551 0.90805 0.91371 0.91943 0.93031 0.95344 0.96020 0.96999 1.00383 1.00905 1.01891 1.04017 1.05576 1.06664 1.07358 1.08185 1.09235 1.10276 1.11226 1.11760 1.12339 1.14703 1.15437 1.17162 1.17672 1.18421 1.18966 1.19317 1.20565 1.21485 1.24504 1.26293 1.29157 1.31155 1.34621 1.35769 1.36872 1.39175 1.43901 1.44525 1.54847 1.72698 1.86941 22.41760 22.45895 22.54749 22.55613 22.58806 22.59925 22.63522 22.63894 22.65947 22.66381 22.67014 22.67750 22.70286 22.72592 22.76830 41.54338 41.59399 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 O O 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 -0.300836 -0.249615 0.353896 -0.267152 -0.379698 -0.548733 0.012397 0.525311 -0.753830 -0.770836 -0.516503 -0.848087 -0.003075 -0.431360 -0.404570 -0.386380 -0.306601 0.240322 0.241092 0.222743 0.242468 0.230132 0.191062 0.204232 0.261544 0.224394 0.213976 0.211961 0.230947 0.229469 0.226901 0.224523 0.205701 0.202656 0.216238 0.213208 0.222887 0.198952 0.206009 0.200490 0.213764 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 O O C C C C C C C C C C C C C C C -0.300836 -0.249615 0.353896 -0.026830 -0.138606 -0.083522 0.242530 0.525311 -0.096992 -0.120505 -0.285555 -0.167193 0.202627 -0.012466 0.031524 0.018581 0.107653 0.00000 -9.40252274e-02 9.08315843e-02 1.98912848e-01 1.93670865e+02 -3.72258813e-01 1.54351970e+02 -1.68605083e+00 -1.31946279e-01 1.37670695e+02 -14.3567 -5.6584 -0.0001 0.0005 0.0005 3.1643 27.0110 46.8263 66.4666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2670 46.0134 66.3898 105.3547 128.6210 145.4892 169.0119 178.2030 189.9484 216.0623 217.0968 223.7416 275.7336 288.6687 340.5422 357.3133 382.0503 391.4021 410.6176 422.4643 441.1442 460.6132 488.8348 521.8594 536.7564 566.2475 632.9334 673.9641 704.0594 766.7107 773.9280 793.0571 809.0508 821.7662 847.6796 867.6020 877.0924 884.0498 896.5057 913.8780 934.3368 941.0976 944.3971 950.8738 971.3200 999.4501 1005.8746 1013.4507 1019.6738 1032.7563 1039.6795 1051.0307 1079.8376 1094.8904 1106.4795 1117.0069 1127.4313 1137.5496 1169.7029 1181.6530 1182.3340 1189.2074 1215.0274 1223.0929 1247.6328 1249.9562 1253.4270 1269.3668 1287.8336 1304.9421 1322.1405 1332.6125 1337.4437 1339.4264 1343.4362 1348.5596 1353.5129 1365.3413 1380.6529 1392.7625 1396.9439 1444.9850 1455.0997 1457.7219 1458.8298 1460.3664 1466.2220 1468.5499 1474.3917 1474.7180 1488.7568 1491.8636 1671.4240 2951.7569 2957.8383 2967.6715 2972.3248 2976.6734 2981.0165 2993.4539 2997.0361 3010.1527 3021.4839 3028.8740 3028.9179 3040.2311 3041.1019 3049.1846 3056.4339 3057.1677 3069.8300 3076.9350 3078.4512 3079.8700 3100.0277 3115.3515 3127.7854 3.5978 3.7239 3.5005 3.4713 2.6928 2.6941 1.0582 1.2170 2.0568 2.6212 3.9070 1.2116 2.2298 2.7760 1.8714 2.9859 2.4191 2.5407 3.0590 3.3782 3.3571 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