Gaussian 09 GINC-KIMIK2027 CBGUSER 000297920 EM64L-G09RevD.01 21-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 344.18779999999975 0 1 AuxInfo=1/0/N:26,23,22,25,17,21,15,24,14,13,12,20,19,11,10,9,18,16,6,5,4,8,7,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.1,20.1,22.1,23.1/rA:46OOOOO1O1O1O1CCCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s5s10;s6s11;s12;s1s7s10;s12;s4s8s11;s2s15;s3s19;s17s20;s13;s14;s2s3;s1;s25;s9;s10;s11;s15;s17;s21;s22;s22;s22;s23;s23;s23;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28955.inp" -scrdir="/scratch/" chk=000297920.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 000297920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 17 17 19 20 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 16 25 19 24 20 24 18 41 13 14 16 18 10 11 12 27 13 16 28 14 18 29 15 17 22 23 19 30 21 31 20 21 32 33 34 35 36 37 38 39 40 26 42 43 44 45 46 1.3802 1.467 1.3888 1.4653 1.3878 1.4667 1.3739 0.9973 1.2083 1.209 1.2068 1.2074 1.5522 1.5517 1.5175 1.1315 1.5391 1.5066 1.1426 1.5366 1.5069 1.1394 1.4223 1.3942 1.491 1.4937 1.3738 1.0925 1.4145 1.0978 1.4285 1.3756 1.086 1.1011 1.1082 1.097 1.1039 1.1026 1.0988 1.0977 1.098 1.5135 1.1067 1.1043 1.1056 1.0976 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 20 18 10 10 10 11 11 12 9 9 9 13 13 16 9 9 9 14 14 18 9 9 15 5 5 10 6 6 11 12 12 19 1 1 7 12 12 21 4 4 8 2 2 15 3 3 19 17 17 20 13 13 13 33 33 34 14 14 14 36 36 37 2 2 2 3 3 39 1 1 1 26 26 42 25 25 25 44 44 45 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 24 24 41 11 12 27 12 27 27 13 16 28 16 28 28 14 18 29 18 29 29 15 17 17 10 22 22 11 23 23 19 30 30 7 10 10 21 31 31 8 11 11 15 20 20 19 21 21 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 39 40 39 40 40 26 42 43 42 43 43 44 45 46 45 46 46 118.5161 106.0734 106.0042 112.6607 110.9813 110.8577 106.5857 113.0417 106.8745 108.1684 110.5965 112.0465 107.0467 113.5239 105.1717 107.9757 112.031 110.9993 108.1579 112.2722 105.6868 107.3559 116.6189 122.2731 121.1032 120.1614 123.2728 116.4998 120.8802 122.5738 116.5136 116.3467 121.3616 122.278 121.513 108.2247 130.2425 122.3697 120.3447 117.2851 120.25 111.5044 128.2281 127.9495 109.8379 122.2126 109.964 128.2021 121.8338 116.1277 121.5357 122.3364 111.3115 110.9858 113.0869 106.8338 107.6253 106.6747 111.1522 111.1767 113.0943 106.5609 107.3609 107.1663 108.113 107.8847 107.9225 107.829 107.8599 116.9483 107.1041 109.5639 102.4587 113.0406 113.4846 110.5412 111.2686 112.2362 111.4571 106.7684 107.2935 107.5441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 16 16 16 24 24 19 19 19 24 24 20 20 20 41 41 11 11 11 12 12 12 27 27 27 10 10 10 12 12 12 27 27 27 10 10 11 11 27 27 9 9 16 16 28 28 9 9 13 13 28 28 9 9 18 18 29 29 9 9 14 14 29 29 9 9 17 17 9 9 15 15 5 5 5 10 10 10 6 6 6 11 11 11 12 12 30 30 12 12 31 31 2 2 15 15 3 3 19 19 1 1 1 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 25 16 16 25 25 25 19 19 24 24 24 20 20 24 24 24 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 7 10 26 42 43 15 20 3 39 40 19 21 2 39 40 8 11 13 16 28 13 16 28 13 16 28 14 18 29 14 18 29 14 18 29 15 17 15 17 15 17 5 22 5 22 5 22 1 7 1 7 1 7 6 23 6 23 6 23 4 8 4 8 4 8 19 30 19 30 21 31 21 31 33 34 35 33 34 35 36 37 38 36 37 38 2 20 2 20 20 32 20 32 3 21 3 21 17 32 17 32 44 45 46 44 45 46 44 45 46 6.0848 -175.381 108.8429 -14.1093 -131.4883 -179.5939 0.4834 -0.8277 -117.1905 115.5912 -0.5709 179.2769 0.8611 117.26 -115.5985 5.4471 -175.9506 158.5319 -73.7185 44.4739 -74.9764 52.7733 170.9656 42.517 170.2667 -71.541 -68.4645 165.1456 47.6187 166.2605 39.8706 -77.6563 47.3717 -79.0181 163.455 95.4607 -83.7504 -139.1976 41.5913 -21.0609 159.7281 -18.7325 164.1254 -145.6687 37.1892 96.5057 -80.6364 72.4705 -109.1668 -161.3567 17.0061 -45.1686 133.1941 37.537 -144.4806 163.233 -18.7846 -80.0331 97.9493 60.7461 -120.7909 -65.5102 112.9528 178.7607 -2.7763 179.9526 -1.3662 -0.8265 177.8548 -179.8779 0.3782 0.9458 -178.7981 -4.2831 114.5708 -125.5888 172.7613 -68.3848 51.4557 -112.0952 6.437 127.0538 69.9596 -171.5082 -50.8914 -179.6741 0.24 1.6579 -178.4281 -0.4085 179.725 179.3427 -0.5237 0.0574 -179.8018 -179.8706 0.2702 179.9785 -0.1562 -0.1899 179.6754 -51.1115 68.4661 -170.8302 69.659 -170.7634 -50.0597 -163.4332 -43.8556 76.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 249 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16943 LenP2D= 53050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.80D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00147 0.00223 0.00278 0.00423 0.00559 0.00599 0.00687 0.00754 0.00867 0.00900 0.01154 0.01564 0.01825 0.01969 0.02032 0.02035 0.02050 0.02056 0.02149 0.02216 0.02248 0.02722 0.02804 0.02877 0.03828 0.04000 0.04182 0.04423 0.04891 0.05056 0.05191 0.05537 0.05588 0.05692 0.05851 0.06222 0.06557 0.06637 0.07012 0.07177 0.07312 0.07392 0.07476 0.07669 0.09895 0.11518 0.11711 0.11762 0.13733 0.15370 0.15808 0.15891 0.15972 0.15991 0.16002 0.16003 0.16019 0.16031 0.16047 0.16092 0.16181 0.16316 0.17734 0.18683 0.20323 0.21258 0.21696 0.22542 0.23188 0.23278 0.23626 0.24034 0.24609 0.24752 0.24852 0.24997 0.25054 0.25318 0.25456 0.25969 0.26350 0.27011 0.28000 0.28642 0.28863 0.29510 0.29888 0.30505 0.30785 0.31074 0.32018 0.32264 0.32486 0.32970 0.32996 0.33105 0.33216 0.33240 0.33301 0.33403 0.33507 0.33721 0.33768 0.33818 0.33913 0.33933 0.33998 0.34044 0.34163 0.34560 0.34821 0.35279 0.35378 0.35754 0.37518 0.38323 0.39927 0.40863 0.42548 0.44924 0.45332 0.47075 0.48193 0.48367 0.49390 0.49760 0.54546 0.89200 1.00510 1.00774 1.01380 RFO step: Lambda=-7.24158870D-08. 1 2 3 0.00138888 0.00000169 0.00000000 0.00000144 0.00000008 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.65553 2.83763 2.68448 2.80648 2.68111 2.81277 2.64514 1.88112 2.37606 2.37455 2.36267 2.36152 2.97995 2.94468 2.89942 2.08765 2.93261 2.88522 2.09561 2.94809 2.88353 2.09297 2.69794 2.68145 2.86784 2.87040 2.63372 2.06442 2.68582 2.06750 2.66783 2.63571 2.06497 2.08000 2.08955 2.08899 2.09308 2.08026 2.08575 2.07973 2.09155 2.89179 2.08635 2.08207 2.08334 2.08693 2.08978 2.03213 1.83176 1.82786 1.91276 1.93850 1.96383 1.82008 1.96754 1.87767 1.88733 1.95224 1.98220 1.85921 1.96584 1.81996 1.87144 1.98023 1.96383 1.93037 1.89257 1.84238 1.84574 2.06940 2.12347 2.09028 2.10848 2.12142 2.05144 2.12155 2.12559 2.03595 2.04966 2.10590 2.12751 2.14090 1.91783 2.22440 2.13211 2.09440 2.05663 2.13759 1.93875 2.20562 2.22530 1.92233 2.13488 1.92876 2.23407 2.11958 2.03977 2.12285 2.12054 1.91370 1.90045 1.94738 1.91090 1.92341 1.86712 1.90797 1.91748 1.95141 1.88906 1.86526 1.93085 1.87622 1.90374 1.90374 1.90205 1.90088 1.97471 1.94879 1.88422 1.80190 1.94006 1.95883 1.92428 1.93497 1.94267 1.90729 1.90599 1.88843 1.88296 -0.02618 3.10463 1.50085 -0.63674 -2.67441 -3.02374 0.15701 -0.24979 -2.30972 1.80875 -0.15548 3.02844 0.24892 2.30995 -1.81147 0.08883 -3.10275 2.67245 -1.36174 0.69435 -1.38640 0.86260 2.91868 0.65482 2.90382 -1.32328 -1.13873 2.98755 0.92764 2.92215 0.76524 -1.29466 0.84294 -1.31396 2.90932 1.60049 -1.53129 -2.47386 0.67755 -0.40028 2.75113 -0.19346 3.01228 -2.45104 0.75470 1.80889 -1.26855 1.32444 -1.82859 -2.71670 0.41345 -0.72455 2.40561 0.14378 -3.01274 2.33915 -0.81737 -1.97272 1.15395 0.91750 -2.27647 -1.28743 1.80179 3.02667 -0.16730 -3.12034 0.00546 0.01162 3.13742 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-0.00010 0.00022 0.00006 0.00004 -0.00018 -0.00019 -0.00001 -0.00003 0.00023 0.00021 0.00047 0.00051 0.00053 0.00054 0.00058 0.00060 -0.00152 -0.00135 -0.00147 -0.00140 -0.00123 -0.00135 0.00013 0.00004 0.00014 0.00005 -0.00012 -0.00012 -0.00011 -0.00010 0.00002 -0.00001 0.00009 0.00006 -0.00006 -0.00007 -0.00002 -0.00002 0.00070 0.00070 0.00069 0.00070 0.00071 0.00069 0.00068 0.00069 0.00067 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00008 -0.00001 0.00001 -0.00004 -0.00002 0.00002 0.00028 0.00004 -0.00009 0.00000 -0.00005 -0.00021 0.00001 0.00009 -0.00012 0.00005 -0.00002 0.00004 -0.00004 -0.00005 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00007 -0.00007 0.00008 0.00000 -0.00009 -0.00015 0.00009 0.00009 0.00006 -0.00017 -0.00004 -0.00030 0.00019 0.00003 0.00029 0.00006 0.00009 -0.00018 0.00012 -0.00020 0.00009 -0.00004 0.00004 0.00000 -0.00005 0.00003 0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00007 0.00007 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00005 -0.00005 0.00002 0.00013 -0.00014 0.00009 -0.00006 -0.00004 0.00023 -0.00002 -0.00017 0.00018 -0.00015 -0.00006 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00003 0.00016 0.00001 -0.00011 -0.00010 0.00006 -0.00002 -0.00009 0.00014 -0.00006 0.00009 -0.00016 0.00008 0.00009 0.00005 -0.00191 -0.00190 -0.00183 0.00037 0.00048 -0.00078 -0.00077 -0.00081 -0.00051 -0.00041 0.00079 0.00077 0.00082 -0.00002 0.00011 -0.00019 -0.00011 0.00003 -0.00014 -0.00007 0.00008 -0.00021 -0.00013 0.00001 -0.00005 -0.00034 -0.00039 0.00000 -0.00029 -0.00034 -0.00019 -0.00047 -0.00052 -0.00005 0.00007 -0.00005 0.00006 0.00015 0.00027 -0.00020 0.00005 -0.00016 0.00009 -0.00061 -0.00037 -0.00035 -0.00039 -0.00046 -0.00050 -0.00015 -0.00020 0.00004 -0.00010 0.00030 0.00015 0.00036 0.00021 0.00009 0.00023 -0.00015 -0.00001 -0.00002 0.00012 0.00003 0.00006 -0.00008 -0.00006 -0.00001 0.00002 0.00011 0.00014 0.00173 0.00193 0.00188 0.00148 0.00168 0.00163 -0.00364 -0.00329 -0.00350 -0.00349 -0.00314 -0.00335 0.00014 0.00002 0.00011 -0.00001 -0.00007 -0.00005 -0.00009 -0.00008 0.00002 -0.00007 0.00012 0.00003 -0.00011 -0.00013 0.00000 -0.00002 0.00087 0.00101 0.00116 0.00093 0.00107 0.00122 0.00087 0.00101 0.00116 2.65556 2.83762 2.68448 2.80645 2.68110 2.81274 2.64507 1.88112 2.37607 2.37451 2.36265 2.36154 2.98022 2.94472 2.89933 2.08764 2.93256 2.88500 2.09562 2.94818 2.88342 2.09301 2.69792 2.68149 2.86780 2.87035 2.63374 2.06442 2.68578 2.06749 2.66781 2.63573 2.06497 2.07999 2.08954 2.08902 2.09306 2.08024 2.08579 2.07971 2.09157 2.89177 2.08636 2.08206 2.08336 2.08690 2.08979 2.03211 1.83169 1.82780 1.91283 1.93850 1.96374 1.81993 1.96764 1.87776 1.88738 1.95207 1.98216 1.85892 1.96603 1.81999 1.87174 1.98029 1.96392 1.93019 1.89270 1.84218 1.84583 2.06935 2.12351 2.09028 2.10843 2.12145 2.05145 2.12152 2.12557 2.03599 2.04966 2.10592 2.12749 2.14083 1.91790 2.22441 2.13211 2.09437 2.05667 2.13756 1.93878 2.20563 2.22533 1.92230 2.13487 1.92874 2.23407 2.11959 2.03977 2.12291 2.12049 1.91372 1.90059 1.94725 1.91099 1.92335 1.86708 1.90820 1.91746 1.95124 1.88924 1.86511 1.93079 1.87616 1.90375 1.90375 1.90207 1.90089 1.97473 1.94895 1.88423 1.80179 1.93995 1.95890 1.92426 1.93488 1.94280 1.90724 1.90608 1.88827 1.88305 -0.02609 3.10468 1.49893 -0.63864 -2.67624 -3.02337 0.15749 -0.25057 -2.31049 1.80795 -0.15599 3.02803 0.24972 2.31072 -1.81065 0.08880 -3.10264 2.67227 -1.36185 0.69438 -1.38654 0.86253 2.91876 0.65461 2.90368 -1.32327 -1.13878 2.98721 0.92725 2.92215 0.76496 -1.29500 0.84276 -1.31443 2.90879 1.60044 -1.53122 -2.47391 0.67762 -0.40012 2.75141 -0.19366 3.01233 -2.45120 0.75479 1.80828 -1.26892 1.32410 -1.82898 -2.71716 0.41295 -0.72470 2.40541 0.14382 -3.01285 2.33945 -0.81722 -1.97236 1.15416 0.91759 -2.27624 -1.28758 1.80178 3.02665 -0.16718 -3.12031 0.00551 0.01154 3.13736 3.12794 -0.02299 -0.00360 3.12865 -0.25734 1.83323 -2.39310 2.81935 -1.37326 0.68359 -1.76688 0.30402 2.45464 1.38983 -2.82245 -0.67184 -3.10648 -0.00852 0.05108 -3.13414 -0.00767 3.12691 -3.14011 -0.00553 -0.00064 3.10177 -3.10537 -0.00296 3.10594 -0.02865 0.01093 -3.12366 -1.12446 1.00099 3.07906 0.98086 3.10632 -1.09879 -3.13817 -1.01271 1.06536 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.007947 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.003861e-07 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 17 17 19 20 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 16 25 19 24 20 24 18 41 13 14 16 18 10 11 12 27 13 16 28 14 18 29 15 17 22 23 19 30 21 31 20 21 32 33 34 35 36 37 38 39 40 26 42 43 44 45 46 1.4052 1.5016 1.4206 1.4851 1.4188 1.4885 1.3998 0.9954 1.2574 1.2566 1.2503 1.2497 1.5769 1.5583 1.5343 1.1047 1.5519 1.5268 1.109 1.5601 1.5259 1.1076 1.4277 1.419 1.5176 1.519 1.3937 1.0924 1.4213 1.0941 1.4118 1.3948 1.0927 1.1007 1.1057 1.1054 1.1076 1.1008 1.1037 1.1005 1.1068 1.5303 1.104 1.1018 1.1025 1.1044 1.1059 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 16 19 20 18 10 10 10 11 11 12 9 9 9 13 13 16 9 9 9 14 14 18 9 9 15 5 5 10 6 6 11 12 12 19 1 1 7 12 12 21 4 4 8 2 2 15 3 3 19 17 17 20 13 13 13 33 33 34 14 14 14 36 36 37 2 2 2 3 3 39 1 1 1 26 26 42 25 25 25 44 44 45 1 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 24 24 41 11 12 27 12 27 27 13 16 28 16 28 28 14 18 29 18 29 29 15 17 17 10 22 22 11 23 23 19 30 30 7 10 10 21 31 31 8 11 11 15 20 20 19 21 21 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 39 40 39 40 40 26 42 43 42 43 43 44 45 46 45 46 46 116.4322 104.9521 104.7288 109.5929 111.0678 112.5193 104.2831 112.732 107.5824 108.1359 111.855 113.5717 106.5252 112.6343 104.2763 107.2258 113.459 112.519 110.6021 108.4364 105.5604 105.7533 118.5677 121.6659 119.7641 120.8071 121.5485 117.5389 121.5556 121.7873 116.6513 117.437 120.659 121.8976 122.6644 109.8834 127.4489 122.1612 120.0003 117.8365 122.4751 111.0824 126.3725 127.5002 110.1414 122.3196 110.5101 128.0027 121.4428 116.8702 121.6306 121.498 109.6469 108.888 111.5768 109.4866 110.2035 106.9778 109.3184 109.8637 111.8076 108.2351 106.8716 110.6298 107.4996 109.0762 109.0764 108.9797 108.9125 113.1425 111.6574 107.9578 103.2415 111.157 112.233 110.2532 110.8659 111.3065 109.2799 109.2053 108.1991 107.8857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 16 16 16 24 24 19 19 19 24 24 20 20 20 41 41 11 11 11 12 12 12 27 27 27 10 10 10 12 12 12 27 27 27 10 10 11 11 27 27 9 9 16 16 28 28 9 9 13 13 28 28 9 9 18 18 29 29 9 9 14 14 29 29 9 9 17 17 9 9 15 15 5 5 5 10 10 10 6 6 6 11 11 11 12 12 30 30 12 12 31 31 2 2 15 15 3 3 19 19 1 1 1 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 25 25 25 25 25 25 25 25 16 16 25 25 25 19 19 24 24 24 20 20 24 24 24 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 18 18 18 18 18 18 15 15 15 15 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 7 10 26 42 43 15 20 3 39 40 19 21 2 39 40 8 11 13 16 28 13 16 28 13 16 28 14 18 29 14 18 29 14 18 29 15 17 15 17 15 17 5 22 5 22 5 22 1 7 1 7 1 7 6 23 6 23 6 23 4 8 4 8 4 8 19 30 19 30 21 31 21 31 33 34 35 33 34 35 36 37 38 36 37 38 2 20 2 20 20 32 20 32 3 21 3 21 17 32 17 32 44 45 46 44 45 46 44 45 -1.4998 177.8823 85.9921 -36.4824 -153.2326 -173.2476 8.9962 -14.3118 -132.3373 103.6339 -8.9085 173.5166 14.2622 132.3501 -103.7896 5.0893 -177.7746 153.1204 -78.0217 39.7833 -79.4347 49.4232 167.2283 37.5187 166.3766 -75.8184 -65.2442 171.1741 53.1501 167.4268 43.8452 -74.1788 48.2972 -75.2845 166.6915 91.701 -87.7363 -141.7418 38.8209 -22.9343 157.6284 -11.0845 172.5909 -140.4344 43.241 103.642 -72.6826 75.8849 -104.7704 -155.6556 23.6891 -41.5136 137.8311 8.2379 -172.6175 134.0233 -46.8321 -113.0284 66.1162 52.5688 -130.432 -73.7644 103.2348 173.4154 -9.5854 -178.7825 0.3126 0.6658 179.7609 179.2183 -1.3187 -0.2124 179.2505 -14.8436 104.9259 -137.2227 161.452 -78.7784 39.073 -101.0262 17.6078 140.8411 79.8314 -161.5347 -38.3014 -177.9963 -0.4892 2.9205 -179.5724 -0.4358 179.1617 -179.9099 -0.3124 -0.0379 177.7224 -177.9315 -0.1712 177.9639 -1.6341 0.6264 -178.9717 -64.4771 57.2946 176.3506 56.146 177.9177 -63.0263 -179.8536 -58.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.18779999999975 AuxInfo=1/0/N:26,23,22,25,17,21,15,24,14,13,12,20,19,11,10,9,18,16,6,5,4,8,7,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.1,20.1,22.1,23.1/rA:46OOOOO1O1O1O1CCCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s5s10;s6s11;s12;s1s7s10;s12;s4s8s11;s2s15;s3s19;s17s20;s13;s14;s2s3;s1;s25;s9;s10;s11;s15;s17;s21;s22;s22;s22;s23;s23;s23;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.069114 0.000000 6.958674 2.373667 0.000000 5.209297 5.642624 6.211900 0.000000 4.699769 4.889161 6.367000 5.055548 0.000000 3.627016 7.745913 8.510682 3.997141 4.188649 0.000000 2.258835 6.008247 5.968518 6.178208 4.016145 5.056756 0.000000 4.483282 6.378899 6.109029 2.239785 6.193908 4.610961 5.797523 0.000000 3.001212 4.980411 5.652166 2.917149 2.752402 2.877800 3.466830 3.507300 0.000000 2.339995 5.721507 6.379041 4.417106 2.386998 2.882183 2.464838 4.758093 1.552175 0.000000 2.912856 6.133621 6.476151 2.382420 4.185487 2.393708 4.266999 2.445414 1.551682 2.557683 0.000000 3.586687 3.713513 4.138428 3.211310 3.249166 4.377737 3.438509 3.514088 1.517510 2.527723 2.560041 0.000000 3.705643 5.402326 6.486883 5.290876 1.208326 3.858118 2.960924 6.021529 2.541445 1.539118 3.883058 3.156734 0.000000 3.611421 7.337557 7.927554 2.978591 4.558591 1.208984 5.194674 3.466787 2.560805 3.133191 1.536628 3.905503 4.312312 0.000000 4.874153 2.482503 3.609180 3.750666 3.025362 5.278532 4.267815 4.564452 2.502000 3.376680 3.746178 1.422327 3.377924 4.905071 0.000000 1.380185 6.099085 6.236412 5.246669 3.596198 3.876506 1.206763 4.952181 2.536702 1.506649 3.171959 2.937698 2.547543 4.000241 3.988579 0.000000 3.457295 4.124922 3.705823 3.789149 4.502753 5.150889 3.387102 3.233705 2.550686 3.323118 3.023818 1.394195 4.181297 4.541299 2.452663 3.096671 0.000000 4.108103 5.931875 6.093297 1.373870 5.140491 3.638008 5.335848 1.207392 2.520742 3.876817 1.506859 2.850654 5.057376 2.527255 3.857558 4.384469 3.056359 0.000000 5.738153 1.388845 2.306605 4.625991 4.194082 6.588982 4.871538 5.152681 3.748465 4.551099 4.845356 2.375839 4.506724 6.133844 1.373776 4.856896 2.752534 4.708636 0.000000 5.657226 2.305665 1.387812 5.047158 5.254039 7.135270 4.842442 4.953362 4.284611 5.050581 5.107779 2.767281 5.298581 6.562007 2.453591 4.961412 2.367838 4.832445 1.428508 0.000000 4.669375 3.608146 2.485859 4.720399 5.415845 6.552153 4.190205 4.090998 3.861514 4.584583 4.388273 2.460919 5.198740 5.914133 2.886387 4.230698 1.414476 4.151509 2.450671 1.375580 0.000000 4.140920 6.284717 7.241754 6.738186 2.379074 4.862491 2.899664 7.266328 3.896939 2.576797 5.123404 4.372374 1.491009 5.487907 4.573990 2.936690 5.160430 6.384246 5.496260 6.164569 6.047925 0.000000 4.839491 8.253111 8.776310 3.049443 5.886964 2.374258 6.590661 3.495541 3.839745 4.612146 2.577098 4.998862 5.763361 1.493658 5.943444 5.403402 5.509020 2.810670 7.091158 7.460959 6.792562 6.969935 0.000000 7.749076 1.465253 1.466661 6.550681 6.195054 8.867851 6.613050 6.914642 6.021475 6.745558 7.039289 4.596191 6.555362 8.372441 3.629398 6.858752 4.585496 6.701263 2.280947 2.280241 3.631623 7.317964 9.241678 0.000000 1.467029 7.832307 7.301565 6.267479 6.012960 4.965736 2.726522 5.084879 4.312127 3.728072 4.091303 4.577042 4.972056 4.858966 5.874986 2.447521 4.027797 5.028053 6.504507 6.122483 4.966811 5.167495 5.905124 8.284395 0.000000 2.397688 7.693168 6.834681 5.874225 6.702106 5.483999 3.673026 4.255558 4.546866 4.468353 4.047491 4.537061 5.820083 5.037993 5.887228 3.362572 3.643336 4.542479 6.342712 5.721462 4.408328 6.272803 5.828520 7.977818 1.513501 0.000000 4.017352 4.944440 6.043410 2.768038 2.342711 2.869458 4.359488 4.045337 1.131467 2.166125 2.169608 2.157272 2.605461 2.673354 2.551329 3.473915 3.429264 2.903101 3.909209 4.749474 4.600666 4.087060 3.822852 6.162480 5.389264 5.659441 0.000000 2.477729 6.763625 7.474678 4.660399 2.923708 2.019644 3.219311 5.048713 2.180527 1.142632 2.645873 3.486638 2.143598 2.632093 4.361568 2.153645 4.255023 4.122346 5.606172 6.126355 5.591846 2.963962 4.108672 7.835469 3.915818 4.777250 2.550245 0.000000 2.066157 6.642683 6.647869 3.334719 4.766763 2.821902 3.805146 2.598063 2.192682 2.687248 1.139389 2.954547 4.194118 2.146206 4.321579 2.739663 2.969472 2.143165 5.282450 5.287591 4.326622 5.203351 3.114926 7.397954 3.055933 2.973397 3.096447 2.758399 0.000000 5.359305 2.816668 4.470128 3.930290 2.400674 5.146354 4.756167 5.182179 2.704371 3.465119 4.053122 2.198622 3.115924 4.929895 1.092490 4.399932 3.445457 4.293637 2.164202 3.455002 3.978622 4.372931 5.973075 4.187775 6.514524 6.684583 2.305035 4.316296 4.795575 0.000000 2.788405 5.220946 4.616717 3.981459 5.053005 4.902636 3.276033 2.886999 2.779455 3.373208 2.771165 2.166919 4.530757 4.254747 3.448114 2.859870 1.097835 2.917111 3.850315 3.354871 2.151675 5.416359 5.166572 5.618130 3.161394 2.593539 3.820178 4.121395 2.333376 4.354872 0.000000 5.031021 4.466264 2.820070 5.447194 6.419160 7.269301 4.644287 4.413930 4.737593 5.375695 5.048870 3.445347 6.096803 6.583213 3.972393 4.785681 2.187947 4.733566 3.447614 2.160980 1.086027 6.835546 7.379825 4.190020 5.020088 4.237182 5.564611 6.334294 4.795314 5.064584 2.486288 0.000000 5.237428 6.447115 7.652436 7.403686 2.555278 5.620204 3.895623 8.143248 4.687096 3.521147 6.003532 5.089695 2.151457 6.298289 5.015493 4.014941 5.981124 7.205837 5.870336 6.684963 6.762590 1.101067 7.749108 7.531511 6.259166 7.352226 4.670900 3.866299 6.198127 4.633919 6.357692 7.598435 0.000000 4.029918 6.091933 6.760048 7.084471 3.076900 5.535232 2.267913 7.348858 4.197312 2.923481 5.418321 4.356482 2.152875 6.020284 4.594601 2.751563 4.889951 6.602055 5.297638 5.764818 5.609194 1.108239 7.511423 6.945955 4.805837 5.893513 4.603567 3.535362 5.335366 4.614840 5.135890 6.294300 1.774063 0.000000 4.009137 7.305874 8.158657 7.141638 3.146926 4.650202 3.157611 7.557213 4.314344 2.825707 5.297365 5.032647 2.170094 5.438338 5.440155 3.062046 5.744000 6.687487 6.433945 7.024009 6.747856 1.097011 6.901115 8.327587 4.991146 6.256629 4.555794 2.819846 5.259070 5.259666 5.811111 7.467938 1.774050 1.768988 0.000000 5.584234 7.929447 8.585379 2.484729 5.960846 3.058309 7.129987 3.475455 4.019306 5.048145 2.937048 5.025872 6.049690 2.153961 5.771810 5.978224 5.635264 2.738917 6.873799 7.333975 6.817804 7.376755 1.103893 8.941590 6.694296 6.515415 3.779207 4.694752 3.722913 5.729118 5.467294 7.463635 8.071213 7.943090 7.440483 0.000000 5.451680 9.195604 9.820677 4.059771 6.409986 2.545465 7.257268 4.574196 4.667272 5.217195 3.519892 5.947164 6.278822 2.153247 6.853554 6.051447 6.518867 3.909511 8.059513 8.492989 7.835742 7.389067 1.102555 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5.3104 8.3284 -13.6388 -4.5534 8.5518 -0.0579 153.0144 -59.7086 5.8927 -7.9263 -30.9078 2.1656 9.8546 51.5984 -13.4785 -0.6629 -5047.5217 -2518.8727 -2640.3187 92.0383 90.7287 117.0729 -82.7978 -236.4443 -163.0032 -1248.9104 -1363.3785 -802.5183 0.8532 -50.9720 23.2081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.18779999999975 AuxInfo=1/0/N:26,23,22,25,17,21,15,24,14,13,12,20,19,11,10,9,18,16,6,5,4,8,7,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.1,20.1,22.1,23.1/rA:46OOOOO1O1O1O1CCCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s5s10;s6s11;s12;s1s7s10;s12;s4s8s11;s2s15;s3s19;s17s20;s13;s14;s2s3;s1;s25;s9;s10;s11;s15;s17;s21;s22;s22;s22;s23;s23;s23;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.165647 0.000000 7.071146 2.398019 0.000000 5.450613 5.711420 6.290378 0.000000 4.804198 5.035751 6.569405 5.003385 0.000000 4.117372 7.718320 8.572490 3.782198 4.055455 0.000000 2.331178 5.933788 6.017359 6.266069 3.991624 5.354495 0.000000 4.834607 6.684544 6.425713 2.323657 6.367075 4.578844 6.158795 0.000000 3.138262 5.067818 5.742299 2.896439 2.819643 2.866077 3.509739 3.628277 0.000000 2.401086 5.816102 6.508065 4.415521 2.447019 2.988216 2.493127 4.909470 1.576920 0.000000 3.126974 6.227701 6.555887 2.413351 4.242161 2.462617 4.395891 2.480260 1.558259 2.584855 0.000000 3.712787 3.772932 4.210518 3.198349 3.358080 4.380627 3.482563 3.720827 1.534308 2.587290 2.574883 0.000000 3.743941 5.598376 6.746259 5.262315 1.257355 3.780235 2.958361 6.202604 2.591705 1.551869 3.910901 3.294641 0.000000 3.796529 7.491152 8.049600 3.029803 4.623617 1.256556 5.318633 3.391798 2.607197 3.160883 1.560062 3.960939 4.308907 0.000000 4.960566 2.524073 3.650324 3.766679 3.139585 5.232594 4.196173 4.798394 2.547036 3.429351 3.796788 1.427689 3.519675 5.014252 0.000000 1.405247 6.142110 6.342464 5.347550 3.639479 4.170244 1.250269 5.243968 2.596799 1.526790 3.282917 3.014642 2.561851 4.095525 4.007222 0.000000 3.611200 4.180172 3.763281 3.780987 4.666709 5.241721 3.567619 3.437751 2.579415 3.428432 3.020217 1.418963 4.386083 4.568052 2.462341 3.254444 0.000000 4.399200 6.091265 6.252151 1.399750 5.210243 3.561957 5.551032 1.249664 2.564730 3.948788 1.525899 2.931801 5.132974 2.503565 3.965837 4.573251 3.122752 0.000000 5.818993 1.420566 2.325849 4.682220 4.341032 6.579082 4.808671 5.438170 3.812957 4.627703 4.912194 2.411303 4.692644 6.256054 1.393705 4.890369 2.774327 4.849974 0.000000 5.753079 2.322111 1.418784 5.101698 5.416318 7.176852 4.871494 5.253040 4.341500 5.143773 5.159678 2.807326 5.511987 6.654087 2.457511 5.041013 2.399434 4.970859 1.411755 0.000000 4.786508 3.643515 2.528845 4.737383 5.587150 6.633654 4.332133 4.339368 3.896323 4.685026 4.400345 2.486063 5.420348 5.955252 2.884489 4.359561 1.421276 4.243952 2.448001 1.394758 0.000000 4.173310 6.612990 7.687803 6.745800 2.425040 4.791492 3.033412 7.516775 3.990946 2.624723 5.178309 4.611300 1.517597 5.444563 4.810281 3.017569 5.511754 6.509866 5.812683 6.546640 6.448690 0.000000 4.717133 8.680336 9.038646 3.564803 6.132781 2.428369 6.562923 3.378306 3.990599 4.602467 2.620472 5.171181 5.814947 1.518952 6.281334 5.328631 5.528283 2.944416 7.429552 7.679194 6.852164 6.889737 0.000000 7.791678 1.485124 1.488452 6.710333 6.321659 8.883121 6.481280 7.303735 6.107279 6.810494 7.148540 4.659684 6.720466 8.536250 3.669660 6.854890 4.640211 6.924070 2.304835 2.302663 3.671283 7.619357 9.649470 0.000000 1.501608 7.954100 7.476383 6.690977 6.099242 5.553600 2.764116 5.697424 4.520352 3.801495 4.439169 4.790257 4.987309 5.155720 6.007208 2.471466 4.318612 5.522427 6.628788 6.295440 5.210252 5.142422 5.861718 8.346011 0.000000 2.508513 7.575178 6.666579 6.671191 6.754277 6.389788 3.334393 5.361865 4.871118 4.565403 4.727108 4.712123 5.789766 5.757463 5.914207 3.256121 3.818847 5.448060 6.258086 5.618866 4.398273 6.146092 6.357399 7.732687 1.530270 0.000000 4.116167 5.047231 6.132784 2.720423 2.353287 2.686047 4.323270 4.120707 1.104735 2.136984 2.165327 2.151686 2.581817 2.732608 2.609201 3.473939 3.433122 2.911048 3.986448 4.801315 4.618304 4.081410 4.147381 6.270801 5.548362 5.970612 0.000000 2.493087 6.843597 7.555569 4.628313 2.994347 2.219564 3.241303 5.080866 2.170542 1.108951 2.623631 3.496916 2.118214 2.629454 4.398728 2.136273 4.282317 4.119306 5.657082 6.169770 5.621144 2.913850 4.010414 7.879057 3.941950 4.937951 2.530912 0.000000 2.384109 6.696724 6.685291 3.322261 4.874962 3.082648 4.051648 2.574205 2.206675 2.781142 1.107551 2.955237 4.292913 2.141837 4.340553 2.946363 2.944279 2.114876 5.307336 5.301262 4.307768 5.361144 2.872715 7.450036 3.520289 3.761051 3.084631 2.797925 0.000000 5.440630 2.843234 4.503011 3.931252 2.471057 5.046556 4.635981 5.386151 2.748878 3.500052 4.113495 2.195989 3.207627 5.061961 1.092444 4.390968 3.456454 4.387895 2.178276 3.453435 3.976919 4.524830 6.405003 4.216831 6.619320 6.726228 2.381855 4.366574 4.829498 0.000000 3.018951 5.272296 4.670680 3.938740 5.219145 5.052973 3.594770 3.004183 2.794655 3.498083 2.730882 2.182410 4.738153 4.234573 3.454903 3.102781 1.094074 2.923780 3.868372 3.384963 2.160837 5.776679 5.010424 5.669166 3.599829 3.024243 3.799765 4.153527 2.287540 4.364379 0.000000 5.167720 4.496332 2.845472 5.463053 6.611376 7.393883 4.865139 4.639697 4.779059 5.497511 5.057939 3.479123 6.343959 6.612265 3.977141 4.956106 2.200701 4.814173 3.444467 2.175318 1.092735 7.283506 7.356360 4.220104 5.312597 4.226513 5.583926 6.376130 4.776302 5.069578 2.505507 0.000000 5.256128 6.913760 8.250133 7.327393 2.560306 5.339682 4.067545 8.339935 4.741323 3.529825 5.987871 5.349782 2.153572 6.137898 5.315221 4.098439 6.373735 7.263032 6.298640 7.184968 7.252012 1.100691 7.594497 7.995161 6.238475 7.238630 4.608361 3.746376 6.295074 4.832165 6.734037 8.142101 0.000000 4.165090 6.373822 7.244906 7.198817 3.039472 5.608591 2.481181 7.777081 4.356566 3.025168 5.590411 4.656967 2.147606 6.093969 4.818546 2.919629 5.358749 6.868055 5.606196 6.199448 6.120384 1.105742 7.525621 7.209988 4.879330 5.759172 4.630402 3.547846 5.633263 4.704888 5.654808 6.880709 1.801719 0.000000 3.873130 7.554736 8.470093 7.049390 3.238611 4.577610 3.216535 7.626656 4.303769 2.780665 5.223066 5.142651 2.181513 5.280108 5.582878 3.015182 5.931297 6.670478 6.642122 7.265118 6.982794 1.105447 6.619125 8.531315 4.779678 5.989240 4.491050 2.693127 5.275601 5.369594 5.999914 7.740424 1.809408 1.777225 0.000000 5.596030 8.653163 9.065046 3.134113 6.498432 3.024736 7.296522 3.202828 4.364354 5.252989 3.033981 5.403494 6.374585 2.155725 6.383012 6.091995 5.793097 2.832338 7.480258 7.764111 7.026791 7.577598 1.107608 9.639103 6.760704 7.105555 4.354087 4.784591 3.499041 6.472299 5.382611 7.545577 8.219102 8.228780 7.421433 0.000000 5.218926 9.590973 10.047863 4.536151 6.582977 2.575315 7.120241 4.470700 4.759355 5.118290 3.532280 6.067949 6.224552 2.157624 7.146337 5.870222 6.497876 4.023868 8.357582 8.670133 7.855748 7.152313 1.100827 10.612157 6.332429 7.011003 4.829100 4.331634 3.733063 7.173037 5.966571 8.371356 7.794765 7.875050 6.750632 1.789326 0.000000 4.461307 8.874352 8.937700 3.932822 6.700466 3.255916 6.496895 3.029014 4.283871 4.875213 2.768036 5.280246 6.252933 2.184275 6.524797 5.300627 5.349621 2.974790 7.555611 7.601754 6.617333 7.278445 1.103732 9.703824 5.393011 5.742285 4.685686 4.372833 2.619599 6.820616 4.651825 6.969753 8.091143 7.787397 6.972148 1.776128 1.812793 0.000000 8.761713 2.117818 2.119487 7.135080 7.148315 9.616560 7.549786 7.796503 6.909123 7.738190 7.871337 5.479059 7.649041 9.236405 4.450227 7.864714 5.459566 7.476442 3.127033 3.124296 4.451492 8.606759 10.281537 1.100545 9.340429 8.672817 6.988228 8.780270 8.231032 4.911526 6.473125 4.910951 8.936004 8.246868 9.532805 10.167618 11.267127 10.350979 0.000000 7.999059 2.122507 2.123306 7.551958 6.497746 9.379329 6.416426 8.107603 6.586388 7.059290 7.737967 5.179037 6.828240 9.115596 4.199271 6.976066 5.160993 7.688644 2.924667 2.922140 4.201542 7.528781 10.305447 1.106798 8.451643 7.879146 6.788290 8.157344 7.973849 4.683182 6.163586 4.692088 7.858417 6.994242 8.469834 10.385814 11.230642 10.354520 1.842189 0.000000 6.262933 5.890309 6.327895 0.995448 5.869404 4.716338 7.066065 2.408979 3.807649 5.356368 3.283983 3.847913 6.188846 3.904606 4.282041 6.202510 4.231565 1.970967 4.971890 5.279922 4.965891 7.682857 4.183403 6.783484 7.414103 7.236109 3.653467 5.608259 4.066028 4.510111 4.407609 5.594797 8.253805 8.091768 8.019757 3.564973 5.165915 4.448532 7.071170 7.715208 0.000000 2.120386 8.093303 7.691615 7.450660 6.109071 6.112715 2.442969 6.657300 5.013279 4.031419 5.209672 5.227115 4.932824 5.897812 6.284500 2.578756 4.861930 6.378376 6.857012 6.581559 5.639915 4.781657 6.739188 8.457409 1.104050 2.186370 5.981545 4.237425 4.406505 6.836337 4.326061 5.778466 5.845328 4.355469 4.404661 7.658183 7.149581 6.366636 9.501377 8.421321 8.213840 0.000000 2.055888 8.942726 8.469437 7.095646 6.799617 5.639520 3.754286 5.951919 5.129038 4.419287 4.774482 5.601454 5.666888 5.226245 6.888153 3.287189 5.157186 5.859912 7.588668 7.264552 6.119336 5.780873 5.699909 9.371049 1.101782 2.198077 6.114785 4.297454 3.787940 7.455566 4.319814 6.174682 6.854778 5.643923 5.243184 6.671009 6.033961 5.145379 10.344187 9.518650 7.815051 1.809703 0.000000 2.811788 6.654831 5.686291 6.521323 6.325161 6.582836 2.866947 5.429793 4.626094 4.389471 4.779120 4.167933 5.451713 5.995636 5.214463 3.074764 3.210065 5.429095 5.397800 4.703131 3.572065 5.848068 6.771325 6.730876 2.181499 1.102458 5.705052 4.993229 3.975625 6.082047 2.670250 3.424717 6.904767 5.343388 5.883728 7.434301 7.508052 6.260797 7.690939 6.823680 7.063421 2.515672 3.110851 0.000000 2.762865 7.631598 6.661492 6.087496 6.981967 6.143109 4.034066 4.509140 4.732144 4.739042 4.283273 4.599204 6.115583 5.329514 5.898552 3.681550 3.602997 4.784297 6.267008 5.580187 4.246522 6.688170 5.733683 7.811716 2.188482 1.104357 5.826983 5.042237 3.260362 6.745183 2.617886 4.011717 7.776188 6.433999 6.539456 6.404025 6.456437 5.009857 8.673131 8.105233 6.567588 3.108869 2.550350 1.798897 0.000000 3.456221 8.434100 7.334233 7.726802 7.768798 7.403256 4.130497 6.280904 5.974492 5.600530 5.799898 5.774145 6.764782 6.773295 6.928547 4.220158 4.809061 6.474755 7.166374 6.416760 5.203674 6.975842 7.274403 8.456461 2.163834 1.105863 7.072412 5.933228 4.798941 7.763308 4.031026 4.859111 8.061943 6.502463 6.762216 8.043320 7.877660 6.581081 9.389696 8.531314 8.252430 2.537059 2.538376 1.788823 1.786809 0.000000 0.2415471 0.1590133 0.1448856 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= 291 292 292 292 292 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16813 LenP2D= 52291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.50D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 291 291 291 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1297.51032416541 -1297.68310444763 -0.172780282224 -1297.84944315515 -0.166338707520 -1296.84587559352 1.003567561636 -1297.96674213444 -1.120866540925 -1298.04488779657 -0.078145662127 -1298.05953601700 -0.014648220432 -1298.06006564416 -0.000529627156 -1298.06007967772 -0.000014033565 -1298.06009140819 -0.000011730466 -1298.06042428892 -0.000332880737 -1298.06042767387 -0.000003384951 -1298.06042583777 0.000001836101 -1298.06042827205 -0.000002434278 -1298.06042833563 -0.000000063575 -1298.06042834005 -0.000000004425 -1298.06042834028 -0.000000000231 -1298.06042834042 -0.000000000139 -1298.06042834043 -0.000000000011 -1298.06042834 19 1.293702747867e+03 -8.140966384201e+03 2.997932873037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67918594e-01 -5.14922472e-02 -1.12703002e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 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 -0.015772412 -0.008753033 -0.004075980 0.004376564 -0.007025883 0.014610963 0.013087028 0.003364564 -0.011191326 0.005206343 -0.021119913 0.024138794 0.024857485 -0.059089145 0.043806601 -0.036433752 0.036164797 0.057478462 0.049650351 0.045474855 0.009926031 0.011575739 0.008008540 -0.069545085 -0.005759977 -0.013280060 0.008372788 -0.016061160 0.000346960 0.011133715 0.001472871 0.014944898 -0.013710244 -0.006466786 -0.007489316 0.012705465 -0.023133992 0.048838771 -0.039863276 0.030484491 -0.030995192 -0.050682653 -0.004584226 -0.002297262 0.003697749 -0.036385992 -0.032895487 0.000681475 -0.002746058 0.006305061 -0.013608525 -0.011127757 0.001408303 0.041310803 0.002088521 0.008330865 -0.018376198 -0.008590285 -0.005889527 0.015927154 -0.004874062 0.003402538 -0.005270786 0.008345198 0.018400109 0.014844634 -0.018565730 -0.015687241 -0.002324078 0.006239123 -0.001159397 0.001702804 -0.005517970 0.008423242 -0.001077172 0.004983995 -0.002640684 -0.011236600 0.002118049 0.012440131 -0.009668922 0.017017946 0.000811498 -0.002989422 0.001652134 -0.016022139 0.009572212 -0.000246970 -0.000374427 -0.001197021 0.003535295 -0.006628806 0.005451739 0.001957970 0.001372821 -0.003691619 -0.000505080 -0.004115752 0.001645708 -0.002516314 -0.002910087 -0.001730718 -0.005861590 0.001022143 -0.003749902 0.003374323 0.000980446 -0.000415848 -0.000131312 0.003068117 0.002155074 0.004181176 0.001835121 -0.004469608 0.007609155 -0.000610335 0.002192833 0.007403926 -0.001982504 0.001536652 -0.001906010 0.005245244 -0.001273920 -0.001391446 -0.001836159 -0.000811427 0.003042311 0.003878886 -0.004921676 -0.002421662 0.007031603 -0.002930700 -0.003843452 -0.002425338 -0.000707462 0.000583998 0.004128176 -0.003371488 0.069545085 0.017505867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1298.09501597302 -1298.09502481154 -0.000008838520 -1298.09502442323 0.000000388311 -1298.09502487742 -0.000000454195 -1298.09502488417 -0.000000006749 -1298.09502488636 -0.000000002186 -1298.09502488651 -0.000000000151 -1298.09502488657 -0.000000000064 -1298.09502489 8 1.292189627477e+03 -8.029217085939e+03 2.943016963296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823221 -18.818538 -18.809304 -18.807784 -18.780662 -18.780496 -18.774365 -18.764207 -10.053564 -10.043177 -10.016817 -10.015488 -10.001327 -9.968055 -9.967951 -9.967007 -9.943504 -9.936541 -9.933778 -9.919837 -9.914535 -9.913511 -9.908069 -9.907614 -9.903675 -9.898002 -1.030246 -1.026313 -1.018305 -0.977950 -0.961700 -0.950373 -0.942397 -0.942274 -0.795282 -0.768197 -0.732147 -0.709396 -0.698469 -0.687750 -0.679946 -0.664442 -0.625051 -0.607916 -0.588931 -0.580185 -0.564002 -0.543089 -0.523123 -0.506744 -0.484069 -0.479221 -0.466489 -0.463102 -0.457930 -0.446599 -0.443812 -0.439447 -0.431761 -0.426221 -0.420207 -0.414703 -0.411236 -0.401971 -0.398619 -0.395359 -0.389866 -0.384712 -0.384294 -0.379620 -0.368508 -0.364399 -0.359572 -0.358497 -0.352429 -0.351027 -0.344140 -0.341322 -0.332055 -0.329874 -0.325047 -0.322099 -0.317660 -0.307817 -0.305093 -0.304242 -0.300286 -0.289029 -0.273688 -0.268677 -0.248896 -0.240713 -0.222635 -0.219917 -0.208957 -0.183864 -0.090596 -0.074586 -0.064813 -0.060388 -0.035852 -0.029773 0.023674 0.029847 0.038958 0.052825 0.063236 0.074890 0.080190 0.085100 0.092224 0.099278 0.102226 0.106932 0.113524 0.115596 0.121344 0.125292 0.130354 0.134117 0.140404 0.143121 0.150207 0.153409 0.158787 0.162137 0.165968 0.167897 0.170648 0.179238 0.179966 0.184228 0.186184 0.190567 0.193876 0.197314 0.202810 0.214373 0.215605 0.226025 0.231882 0.236656 0.241815 0.246277 0.248350 0.249604 0.253578 0.258772 0.264233 0.274143 0.278392 0.280159 0.283687 0.290997 0.298919 0.303838 0.309433 0.313582 0.324746 0.326784 0.333670 0.337600 0.349975 0.355923 0.363824 0.370122 0.378131 0.380021 0.388226 0.394697 0.399700 0.403346 0.410604 0.415688 0.420173 0.424250 0.436296 0.442311 0.446536 0.458215 0.462509 0.467117 0.477649 0.487880 0.494681 0.497424 0.504701 0.509042 0.516425 0.523245 0.528233 0.537622 0.545902 0.557534 0.576948 0.589218 0.595040 0.599862 0.606150 0.620173 0.631274 0.641081 0.647230 0.660729 0.683580 0.706782 0.733206 0.736316 0.753575 0.756192 0.766856 0.778851 0.786031 0.788188 0.802531 0.807136 0.810029 0.823200 0.826321 0.838425 0.840023 0.847550 0.854152 0.868900 0.880389 0.886124 0.888942 0.898303 0.912423 0.914731 0.935018 0.940919 0.959381 0.963398 0.991259 0.995541 1.009033 1.023740 1.032896 1.054992 1.060932 1.074164 1.076240 1.083748 1.085318 1.095143 1.099424 1.117899 1.126109 1.130258 1.143612 1.149276 1.152948 1.175589 1.201301 1.203444 1.218487 1.258993 1.266650 1.292232 1.315133 1.357979 1.386486 1.434855 1.513670 1.527492 1.626970 1.660016 1.712176 1.725996 1.750935 1.763376 1.787297 1.804516 22.293278 22.388600 22.404604 22.460840 22.483469 22.502313 22.508866 22.559312 22.572795 22.607684 22.608678 22.622568 22.623822 22.662282 22.695648 22.715287 22.732800 22.797544 41.459560 41.505656 41.517353 41.532781 41.544786 41.546438 41.560433 41.573616 29.115687 29.115582 29.116393 29.116364 29.116552 29.116621 29.116260 29.116594 15.956689 15.956472 15.956747 15.959563 15.956788 15.953674 15.959554 15.953506 15.954099 15.953870 15.957079 15.954987 15.954614 15.954139 15.953940 15.953406 15.956666 15.954222 2.507706 2.304786 2.483973 2.645555 2.639105 2.855103 2.815728 2.816253 1.511191 1.556376 1.575964 1.564289 1.597851 1.680385 1.562372 1.504551 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13242 0.85924 0.94873 0.91352 1.19551 1.15918 1.05397 0.39524 0.38412 0.24460 1.13242 0.85924 0.95451 0.91095 0.94387 1.29913 1.16086 0.16845 0.45294 0.38217 1.13242 0.85924 0.95423 0.91058 0.99943 1.32567 1.07889 0.23816 0.46978 0.29467 1.13237 0.85934 0.95494 0.88846 1.21735 1.04123 1.18541 0.45246 0.25821 0.40787 1.13254 0.85914 0.97617 0.87483 0.96898 1.16938 1.22949 0.32716 0.31679 0.35570 1.13255 0.85913 0.97822 0.86905 1.28761 1.01768 1.06070 0.40551 0.35509 0.22714 1.13253 0.85912 0.97557 0.86083 1.05338 1.08789 1.23698 0.29791 0.29640 0.42010 1.13254 0.85912 0.97644 0.85942 1.05351 1.26211 1.05824 0.38187 0.42746 0.21650 1.17430 0.81393 0.71612 0.69460 0.85554 0.85795 0.91113 0.01620 0.11377 0.13097 1.17427 0.81380 0.71921 0.68721 0.94569 0.85130 0.85525 0.18921 0.02576 0.05262 1.17426 0.81388 0.72053 0.67399 0.86259 0.87510 0.91925 0.08559 0.08330 0.12725 1.17436 0.81391 0.74585 0.44770 0.88765 0.79904 0.90300 -0.15011 0.17570 -0.31607 1.17471 0.81380 0.79646 0.34704 0.67427 0.87799 0.86991 0.11181 0.00993 0.09567 1.17472 0.81379 0.79640 0.35963 0.88490 0.69796 0.83731 0.08381 0.12821 0.01270 1.17431 0.81399 0.74659 0.58253 0.89254 0.79842 0.94926 0.12990 0.22943 0.24534 1.17467 0.81380 0.80311 0.28821 0.77258 0.84872 0.80183 0.09404 0.09909 0.07382 1.17433 0.81397 0.74659 0.56927 0.92047 0.79134 0.91599 0.08213 0.22807 0.09785 1.17468 0.81380 0.80615 0.26972 0.73579 0.83929 0.84226 0.17012 0.11455 0.07861 1.17438 0.81388 0.77039 0.32713 0.85764 0.84322 0.86184 -0.04019 0.20216 -0.00861 1.17438 0.81392 0.77096 0.33958 0.76575 0.85927 0.93817 -0.03728 0.18384 0.04002 1.17431 0.81412 0.74462 0.55001 0.90491 0.80399 0.92985 0.04463 0.24727 0.16605 1.17418 0.81427 0.72595 0.72699 0.92673 0.88195 0.93689 0.21554 0.16071 0.21909 1.17417 0.81426 0.72575 0.73216 0.91413 0.91491 0.91747 0.19737 0.19782 0.19748 1.17462 0.81398 0.77686 0.61960 0.82983 0.99832 0.66448 0.06474 0.20305 0.06063 1.17445 0.81417 0.75111 0.60779 0.95411 0.80467 0.81205 0.15032 0.12019 0.07535 1.17422 0.81440 0.72684 0.68289 0.90521 0.92402 0.89182 0.17910 0.20679 0.16205 0.50559 0.18321 0.49837 0.18762 0.50254 0.17817 0.50651 0.19219 0.51836 0.24209 0.51180 0.23414 0.50549 0.24434 0.49732 0.22475 0.50601 0.26138 0.50051 0.24467 0.50483 0.23813 0.50504 0.23827 0.51486 0.24541 0.51417 0.25358 0.47159 0.14195 0.51033 0.25336 0.51580 0.25853 0.50787 0.23066 0.50883 0.27149 0.50650 0.27181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O 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 -0.286525 -0.264537 -0.263071 -0.397644 -0.210163 -0.192676 -0.220697 -0.227220 -0.284509 -0.314315 -0.335729 0.518972 0.228414 0.210563 -0.562300 0.230129 -0.339995 0.155033 0.198164 0.151387 -0.379764 -0.782295 -0.785530 -0.206116 -0.264216 -0.667332 0.311208 0.314002 0.319296 0.301304 0.239552 0.254063 0.250171 0.277930 0.232615 0.254818 0.257044 0.256694 0.239727 0.232253 0.386461 0.236310 0.225678 0.261477 0.219679 0.221688 0.00000 -5.93763430e-01 4.95850047e-01 -1.28267751e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5092 1.2603 -3.2602 3.8073 -136.7830 -137.6440 -161.0918 -5.4017 9.1464 -1.2519 8.3900 7.5289 -15.9189 -5.4017 9.1464 -1.2519 132.9447 -21.5851 -4.5739 -12.6421 0.9880 -2.6792 11.3480 72.4287 -5.8723 -2.7918 -5065.9488 -2714.6694 -2584.2198 79.5767 231.7708 50.8871 -110.8244 -121.4990 -156.4330 -1373.2500 -1463.8928 -884.6032 17.3069 -1.6897 -36.4879 0 -1298.0950249 7.157E-9 2.18E-5 6.237728,5.59759,-11.835318,-4.0160412,6.8001506,-0.9307303 C01 [X(C18H20O8)] -0.5937634 0.49585 -1.2826775 @ 0.000023220 0.000016323 0.000038022 -0.000021548 0.000007069 -0.000025636 -0.000028949 -0.000002952 0.000009972 0.000004884 0.000010865 -0.000030561 -0.000025821 0.000042687 -0.000027421 0.000008980 -0.000010474 -0.000056915 -0.000043264 -0.000025881 -0.000003036 0.000016511 -0.000008073 0.000050647 -0.000005837 -0.000080377 -0.000049355 0.000017208 0.000113457 0.000007927 0.000024290 -0.000076371 0.000029733 0.000000031 0.000017608 0.000000684 0.000032262 -0.000058275 0.000009891 -0.000010984 0.000029861 0.000023343 0.000003255 0.000004704 -0.000006236 0.000019424 -0.000011974 -0.000011413 0.000013473 -0.000001255 -0.000008453 -0.000031494 0.000030997 -0.000015654 0.000016758 -0.000007335 0.000031308 0.000024473 0.000004147 -0.000017272 -0.000013639 0.000002543 0.000010568 -0.000008722 -0.000018806 -0.000026171 0.000017612 0.000000463 0.000022730 0.000007538 0.000001004 -0.000001304 0.000009385 -0.000023705 -0.000012211 -0.000021755 -0.000008856 0.000004103 0.000007713 0.000009867 0.000013190 -0.000017299 -0.000004986 0.000009838 -0.000011297 0.000028012 -0.000001605 0.000001192 0.000001976 0.000002565 -0.000003463 0.000007303 0.000000925 0.000003452 -0.000003700 0.000001366 0.000002311 0.000004350 0.000002541 -0.000000246 0.000006473 0.000001503 0.000004755 0.000001716 0.000007108 -0.000000254 0.000000444 -0.000009669 -0.000002908 -0.000006622 0.000005079 -0.000007470 0.000003140 0.000006684 -0.000007977 0.000002942 -0.000003008 -0.000008584 0.000004261 -0.000002324 0.000002634 -0.000001987 0.000009208 -0.000001801 0.000005537 -0.000005562 -0.000002170 -0.000014140 0.000004403 0.000009418 -0.000006560 0.000005656 0.000000887 0.000010184 -0.000000045 0.000003820 0.000004395 0.000004856 344.18779999999975 AuxInfo=1/0/N:26,23,22,25,17,21,15,24,14,13,12,20,19,11,10,9,18,16,6,5,4,8,7,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.1,20.1,22.1,23.1/rA:46OOOOO1O1O1O1CCCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s5s10;s6s11;s12;s1s7s10;s12;s4s8s11;s2s15;s3s19;s17s20;s13;s14;s2s3;s1;s25;s9;s10;s11;s15;s17;s21;s22;s22;s22;s23;s23;s23;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000297920 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H20O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 344.18779999999975 0 1 AuxInfo=1/0/N:26,23,22,25,17,21,15,24,14,13,12,20,19,11,10,9,18,16,6,5,4,8,7,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.1,20.1,22.1,23.1/rA:46OOOOO1O1O1O1CCCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s5s10;s6s11;s12;s1s7s10;s12;s4s8s11;s2s15;s3s19;s17s20;s13;s14;s2s3;s1;s25;s9;s10;s11;s15;s17;s21;s22;s22;s22;s23;s23;s23;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30285.inp" -scrdir="/scratch/" chk=000297920-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 000297920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000055 0.058592 0.015803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.943988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2495.9155279011 300 704 300 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.18779999999975 AuxInfo=1/0/N:26,23,22,25,17,21,15,24,14,13,12,20,19,11,10,9,18,16,6,5,4,8,7,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.1,20.1,22.1,23.1/rA:46OOOOO1O1O1O1CCCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s5s10;s6s11;s12;s1s7s10;s12;s4s8s11;s2s15;s3s19;s17s20;s13;s14;s2s3;s1;s25;s9;s10;s11;s15;s17;s21;s22;s22;s22;s23;s23;s23;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.165647 0.000000 7.071146 2.398018 0.000000 5.450613 5.711421 6.290378 0.000000 4.804198 5.035751 6.569405 5.003385 0.000000 4.117372 7.718320 8.572490 3.782198 4.055455 0.000000 2.331178 5.933787 6.017358 6.266069 3.991624 5.354495 0.000000 4.834606 6.684544 6.425713 2.323658 6.367075 4.578843 6.158794 0.000000 3.138262 5.067817 5.742298 2.896439 2.819644 2.866078 3.509739 3.628276 0.000000 2.401086 5.816102 6.508064 4.415520 2.447019 2.988216 2.493127 4.909469 1.576920 0.000000 3.126974 6.227701 6.555887 2.413352 4.242161 2.462616 4.395891 2.480259 1.558259 2.584855 0.000000 3.712787 3.772932 4.210517 3.198349 3.358081 4.380627 3.482563 3.720827 1.534308 2.587290 2.574883 0.000000 3.743941 5.598376 6.746259 5.262315 1.257355 3.780235 2.958360 6.202604 2.591706 1.551869 3.910901 3.294642 0.000000 3.796529 7.491152 8.049599 3.029802 4.623616 1.256555 5.318633 3.391798 2.607197 3.160883 1.560061 3.960939 4.308906 0.000000 4.960567 2.524073 3.650324 3.766679 3.139585 5.232594 4.196173 4.798394 2.547036 3.429351 3.796789 1.427690 3.519676 5.014252 0.000000 1.405247 6.142110 6.342464 5.347550 3.639478 4.170244 1.250269 5.243968 2.596799 1.526790 3.282917 3.014642 2.561851 4.095526 4.007223 0.000000 3.611200 4.180173 3.763281 3.780987 4.666709 5.241720 3.567618 3.437751 2.579415 3.428431 3.020218 1.418963 4.386083 4.568051 2.462342 3.254444 0.000000 4.399200 6.091265 6.252151 1.399751 5.210243 3.561957 5.551032 1.249663 2.564730 3.948787 1.525900 2.931801 5.132974 2.503565 3.965837 4.573251 3.122752 0.000000 5.818994 1.420566 2.325848 4.682220 4.341033 6.579082 4.808671 5.438170 3.812957 4.627703 4.912194 2.411303 4.692645 6.256054 1.393706 4.890369 2.774328 4.849974 0.000000 5.753079 2.322111 1.418783 5.101698 5.416318 7.176852 4.871493 5.253040 4.341500 5.143773 5.159678 2.807325 5.511988 6.654087 2.457511 5.041013 2.399435 4.970859 1.411755 0.000000 4.786508 3.643515 2.528845 4.737383 5.587150 6.633653 4.332132 4.339367 3.896322 4.685025 4.400345 2.486062 5.420348 5.955251 2.884489 4.359561 1.421275 4.243952 2.448001 1.394758 0.000000 4.173310 6.612990 7.687802 6.745800 2.425040 4.791491 3.033412 7.516775 3.990946 2.624723 5.178308 4.611300 1.517597 5.444562 4.810281 3.017569 5.511753 6.509866 5.812684 6.546640 6.448690 0.000000 4.717133 8.680335 9.038646 3.564803 6.132781 2.428368 6.562923 3.378305 3.990599 4.602467 2.620472 5.171181 5.814946 1.518952 6.281334 5.328631 5.528283 2.944416 7.429552 7.679194 6.852164 6.889736 0.000000 7.791678 1.485124 1.488452 6.710333 6.321659 8.883121 6.481279 7.303735 6.107279 6.810493 7.148540 4.659684 6.720466 8.536249 3.669659 6.854889 4.640211 6.924070 2.304834 2.302662 3.671283 7.619357 9.649470 0.000000 1.501608 7.954100 7.476383 6.690978 6.099242 5.553600 2.764116 5.697423 4.520352 3.801495 4.439169 4.790257 4.987309 5.155721 6.007208 2.471467 4.318611 5.522427 6.628788 6.295440 5.210251 5.142422 5.861718 8.346010 0.000000 2.508513 7.575178 6.666579 6.671192 6.754277 6.389788 3.334392 5.361865 4.871118 4.565403 4.727108 4.712123 5.789766 5.757464 5.914208 3.256121 3.818847 5.448060 6.258086 5.618866 4.398273 6.146091 6.357399 7.732687 1.530270 0.000000 4.116166 5.047231 6.132785 2.720423 2.353287 2.686046 4.323270 4.120707 1.104735 2.136984 2.165327 2.151687 2.581817 2.732607 2.609202 3.473939 3.433122 2.911049 3.986448 4.801316 4.618304 4.081410 4.147380 6.270801 5.548362 5.970612 0.000000 2.493087 6.843597 7.555569 4.628313 2.994347 2.219563 3.241303 5.080865 2.170543 1.108952 2.623631 3.496917 2.118215 2.629454 4.398729 2.136274 4.282317 4.119306 5.657083 6.169770 5.621144 2.913850 4.010414 7.879057 3.941950 4.937951 2.530912 0.000000 2.384109 6.696723 6.685290 3.322262 4.874962 3.082648 4.051647 2.574205 2.206674 2.781141 1.107552 2.955237 4.292912 2.141838 4.340553 2.946362 2.944279 2.114877 5.307336 5.301262 4.307768 5.361143 2.872715 7.450036 3.520289 3.761051 3.084630 2.797925 0.000000 5.440630 2.843234 4.503010 3.931251 2.471057 5.046556 4.635981 5.386150 2.748877 3.500051 4.113495 2.195989 3.207628 5.061960 1.092444 4.390968 3.456454 4.387895 2.178276 3.453435 3.976918 4.524830 6.405002 4.216830 6.619319 6.726228 2.381856 4.366574 4.829497 0.000000 3.018951 5.272296 4.670680 3.938741 5.219146 5.052973 3.594770 3.004182 2.794655 3.498083 2.730882 2.182411 4.738154 4.234573 3.454903 3.102781 1.094074 2.923780 3.868372 3.384964 2.160837 5.776679 5.010424 5.669166 3.599829 3.024243 3.799766 4.153527 2.287539 4.364380 0.000000 5.167720 4.496332 2.845472 5.463054 6.611376 7.393883 4.865139 4.639698 4.779059 5.497511 5.057940 3.479123 6.343959 6.612265 3.977142 4.956105 2.200701 4.814173 3.444468 2.175319 1.092736 7.283506 7.356360 4.220104 5.312596 4.226513 5.583926 6.376130 4.776302 5.069578 2.505507 0.000000 5.256128 6.913760 8.250133 7.327393 2.560305 5.339682 4.067546 8.339934 4.741323 3.529825 5.987871 5.349782 2.153572 6.137898 5.315221 4.098439 6.373736 7.263032 6.298640 7.184968 7.252012 1.100692 7.594497 7.995161 6.238476 7.238631 4.608361 3.746377 6.295074 4.832165 6.734038 8.142102 0.000000 4.165090 6.373822 7.244906 7.198817 3.039472 5.608591 2.481182 7.777081 4.356567 3.025168 5.590412 4.656968 2.147607 6.093970 4.818546 2.919629 5.358750 6.868055 5.606197 6.199448 6.120384 1.105742 7.525621 7.209988 4.879330 5.759172 4.630402 3.547847 5.633262 4.704888 5.654809 6.880709 1.801719 0.000000 3.873130 7.554736 8.470093 7.049390 3.238611 4.577610 3.216536 7.626656 4.303769 2.780666 5.223066 5.142652 2.181512 5.280108 5.582879 3.015182 5.931297 6.670479 6.642123 7.265118 6.982794 1.105447 6.619125 8.531315 4.779679 5.989240 4.491050 2.693127 5.275601 5.369594 5.999914 7.740425 1.809409 1.777225 0.000000 5.596030 8.653163 9.065046 3.134113 6.498432 3.024736 7.296522 3.202828 4.364354 5.252989 3.033981 5.403494 6.374585 2.155725 6.383012 6.091995 5.793097 2.832338 7.480258 7.764111 7.026790 7.577599 1.107608 9.639103 6.760704 7.105555 4.354087 4.784591 3.499041 6.472299 5.382610 7.545577 8.219102 8.228780 7.421434 0.000000 5.218926 9.590973 10.047862 4.536151 6.582976 2.575314 7.120241 4.470700 4.759355 5.118290 3.532279 6.067949 6.224552 2.157624 7.146337 5.870222 6.497875 4.023868 8.357582 8.670133 7.855748 7.152313 1.100827 10.612157 6.332429 7.011003 4.829099 4.331634 3.733063 7.173036 5.966571 8.371356 7.794765 7.875050 6.750632 1.789326 0.000000 4.461307 8.874352 8.937701 3.932823 6.700466 3.255916 6.496895 3.029014 4.283871 4.875213 2.768036 5.280246 6.252933 2.184276 6.524797 5.300627 5.349621 2.974791 7.555612 7.601754 6.617333 7.278445 1.103733 9.703825 5.393012 5.742285 4.685687 4.372833 2.619600 6.820616 4.651825 6.969753 8.091143 7.787397 6.972148 1.776128 1.812793 0.000000 8.761714 2.117818 2.119487 7.135080 7.148316 9.616560 7.549786 7.796504 6.909123 7.738190 7.871338 5.479059 7.649042 9.236405 4.450227 7.864713 5.459567 7.476443 3.127033 3.124296 4.451493 8.606759 10.281538 1.100546 9.340429 8.672817 6.988229 8.780271 8.231032 4.911526 6.473126 4.910952 8.936004 8.246868 9.532806 10.167619 11.267127 10.350980 0.000000 7.999059 2.122507 2.123305 7.551958 6.497746 9.379329 6.416425 8.107603 6.586387 7.059289 7.737967 5.179036 6.828240 9.115595 4.199271 6.976065 5.160993 7.688644 2.924666 2.922140 4.201542 7.528781 10.305447 1.106798 8.451642 7.879145 6.788291 8.157344 7.973848 4.683182 6.163586 4.692088 7.858417 6.994243 8.469834 10.385813 11.230642 10.354520 1.842189 0.000000 6.262933 5.890309 6.327895 0.995448 5.869405 4.716338 7.066065 2.408979 3.807649 5.356368 3.283983 3.847913 6.188847 3.904605 4.282042 6.202510 4.231565 1.970967 4.971890 5.279922 4.965891 7.682857 4.183403 6.783484 7.414103 7.236109 3.653467 5.608260 4.066028 4.510111 4.407609 5.594797 8.253805 8.091769 8.019757 3.564973 5.165915 4.448532 7.071171 7.715208 0.000000 2.120386 8.093303 7.691615 7.450661 6.109071 6.112714 2.442969 6.657300 5.013279 4.031419 5.209672 5.227116 4.932823 5.897812 6.284501 2.578756 4.861930 6.378376 6.857012 6.581560 5.639915 4.781656 6.739189 8.457409 1.104050 2.186370 5.981545 4.237425 4.406504 6.836336 4.326061 5.778466 5.845328 4.355468 4.404660 7.658183 7.149582 6.366636 9.501377 8.421321 8.213840 0.000000 2.055887 8.942726 8.469437 7.095646 6.799616 5.639519 3.754286 5.951918 5.129038 4.419286 4.774481 5.601454 5.666887 5.226245 6.888153 3.287189 5.157186 5.859911 7.588668 7.264553 6.119336 5.780873 5.699909 9.371049 1.101782 2.198078 6.114784 4.297453 3.787939 7.455566 4.319813 6.174682 6.854778 5.643923 5.243184 6.671009 6.033960 5.145378 10.344187 9.518650 7.815050 1.809704 0.000000 2.811788 6.654831 5.686291 6.521323 6.325161 6.582835 2.866946 5.429792 4.626093 4.389470 4.779120 4.167933 5.451713 5.995636 5.214463 3.074763 3.210064 5.429095 5.397800 4.703131 3.572065 5.848068 6.771325 6.730876 2.181498 1.102458 5.705052 4.993229 3.975624 6.082046 2.670250 3.424717 6.904767 5.343388 5.883728 7.434301 7.508052 6.260797 7.690939 6.823680 7.063420 2.515672 3.110851 0.000000 2.762865 7.631597 6.661491 6.087496 6.981966 6.143108 4.034065 4.509139 4.732144 4.739041 4.283273 4.599203 6.115582 5.329514 5.898551 3.681550 3.602996 4.784296 6.267007 5.580186 4.246521 6.688169 5.733683 7.811716 2.188481 1.104357 5.826983 5.042237 3.260361 6.745182 2.617885 4.011716 7.776188 6.433999 6.539456 6.404024 6.456437 5.009857 8.673131 8.105232 6.567587 3.108869 2.550350 1.798896 0.000000 3.456220 8.434099 7.334233 7.726802 7.768797 7.403255 4.130496 6.280903 5.974492 5.600529 5.799897 5.774145 6.764781 6.773295 6.928548 4.220158 4.809060 6.474754 7.166374 6.416760 5.203674 6.975841 7.274403 8.456460 2.163833 1.105862 7.072412 5.933227 4.798940 7.763307 4.031026 4.859111 8.061942 6.502463 6.762215 8.043319 7.877660 6.581081 9.389696 8.531313 8.252429 2.537059 2.538376 1.788823 1.786809 0.000000 C18H20O8 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 0 344.18779999999975 AuxInfo=1/0/N:26,23,22,25,17,21,15,24,14,13,12,20,19,11,10,9,18,16,6,5,4,8,7,1,3,2/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.1,20.1,22.1,23.1/rA:46OOOOO1O1O1O1CCCC3C3C3C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s5s10;s6s11;s12;s1s7s10;s12;s4s8s11;s2s15;s3s19;s17s20;s13;s14;s2s3;s1;s25;s9;s10;s11;s15;s17;s21;s22;s22;s22;s23;s23;s23;s24;s24;s4;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2415471 0.1590133 0.1448856 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= 19306 NPrTT= 99396 LenC2= 16813 LenP2D= 52291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.50D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 288 289 290 291 291 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1297.53159419647 -1297.68805709835 -0.156462901881 -1297.82691586940 -0.138858771057 -1296.84322773256 0.983688136846 -1298.01962214926 -1.176394416707 -1298.06933205366 -0.049709904391 -1298.09406647048 -0.024734416828 -1298.09461750472 -0.000551034234 -1298.09462774998 -0.000010245265 -1298.09463890552 -0.000011155540 -1298.09496918087 -0.000330275350 -1298.09497134512 -0.000002164252 -1298.09496946799 0.000001877132 -1298.09497257758 -0.000003109584 -1298.09497270048 -0.000000122905 -1298.09497270293 -0.000000002452 -1298.09497270321 -0.000000000276 -1298.09497270322 -0.000000000009 -1298.09497270327 -0.000000000050 -1298.09497270 19 1.292189766629e+03 -8.029217144829e+03 2.943016877595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.24D+02 1.03D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.18D+02 2.87D+00. 138 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 8.65D-01 9.05D-02. 138 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 8.14D-04 2.46D-03. 104 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 9.58D-08 2.15D-05. 11 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 7.67D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.76D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 670 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.617 0.246 179.962 -6.980 6.411 209.366 443.125 -3.925 288.536 -18.243 12.884 445.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9025.600S 2018-04-21T06:43:40.000+02:00 -18.82321 -18.81854 -18.80931 -18.80779 -18.78066 -18.78049 -18.77436 -18.76420 -10.05356 -10.04318 -10.01681 -10.01550 -10.00132 -9.96806 -9.96795 -9.96701 -9.94350 -9.93654 -9.93378 -9.91986 -9.91454 -9.91351 -9.90808 -9.90763 -9.90367 -9.89800 -1.03024 -1.02632 -1.01831 -0.97794 -0.96170 -0.95037 -0.94240 -0.94228 -0.79529 -0.76820 -0.73215 -0.70940 -0.69847 -0.68776 -0.67995 -0.66444 -0.62506 -0.60792 -0.58893 -0.58018 -0.56401 -0.54309 -0.52312 -0.50674 -0.48407 -0.47922 -0.46649 -0.46311 -0.45794 -0.44660 -0.44381 -0.43944 -0.43176 -0.42622 -0.42020 -0.41470 -0.41123 -0.40197 -0.39862 -0.39536 -0.38987 -0.38471 -0.38429 -0.37962 -0.36851 -0.36440 -0.35957 -0.35850 -0.35243 -0.35102 -0.34414 -0.34132 -0.33205 -0.32987 -0.32505 -0.32210 -0.31766 -0.30782 -0.30510 -0.30424 -0.30029 -0.28902 -0.27370 -0.26868 -0.24889 -0.24071 -0.22263 -0.21992 -0.20896 -0.18387 -0.09059 -0.07459 -0.06481 -0.06039 -0.03586 -0.02978 0.02368 0.02984 0.03896 0.05282 0.06323 0.07488 0.08018 0.08510 0.09223 0.09928 0.10223 0.10694 0.11353 0.11560 0.12135 0.12530 0.13034 0.13411 0.14039 0.14312 0.15021 0.15341 0.15879 0.16213 0.16596 0.16789 0.17064 0.17924 0.17996 0.18423 0.18618 0.19056 0.19386 0.19730 0.20279 0.21438 0.21559 0.22602 0.23188 0.23667 0.24180 0.24627 0.24834 0.24961 0.25358 0.25876 0.26424 0.27413 0.27839 0.28017 0.28367 0.29098 0.29891 0.30383 0.30942 0.31358 0.32478 0.32680 0.33365 0.33761 0.34997 0.35593 0.36381 0.37012 0.37814 0.38002 0.38821 0.39473 0.39971 0.40334 0.41060 0.41568 0.42019 0.42424 0.43629 0.44231 0.44654 0.45822 0.46250 0.46712 0.47765 0.48790 0.49469 0.49744 0.50471 0.50901 0.51641 0.52328 0.52823 0.53764 0.54591 0.55755 0.57696 0.58922 0.59504 0.59986 0.60617 0.62018 0.63126 0.64108 0.64728 0.66073 0.68358 0.70678 0.73321 0.73632 0.75357 0.75619 0.76687 0.77884 0.78603 0.78819 0.80254 0.80714 0.81002 0.82321 0.82633 0.83843 0.84001 0.84754 0.85414 0.86892 0.88038 0.88611 0.88894 0.89830 0.91243 0.91474 0.93501 0.94089 0.95939 0.96340 0.99127 0.99553 1.00903 1.02378 1.03287 1.05498 1.06092 1.07416 1.07625 1.08375 1.08531 1.09512 1.09943 1.11789 1.12610 1.13025 1.14362 1.14928 1.15294 1.17560 1.20130 1.20343 1.21847 1.25898 1.26664 1.29222 1.31512 1.35796 1.38645 1.43484 1.51367 1.52748 1.62697 1.66003 1.71219 1.72599 1.75095 1.76338 1.78730 1.80450 22.29327 22.38860 22.40460 22.46083 22.48347 22.50232 22.50887 22.55930 22.57279 22.60769 22.60868 22.62257 22.62382 22.66228 22.69565 22.71528 22.73279 22.79754 41.45957 41.50566 41.51735 41.53277 41.54478 41.54644 41.56043 41.57362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O 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 -0.286533 -0.264585 -0.263072 -0.397671 -0.210197 -0.192712 -0.220726 -0.227250 -0.284893 -0.313962 -0.335492 0.518828 0.228421 0.210548 -0.562269 0.229976 -0.339874 0.155157 0.198474 0.151228 -0.379727 -0.782221 -0.785468 -0.206145 -0.264313 -0.667138 0.311208 0.313968 0.319283 0.301251 0.239523 0.254043 0.250175 0.277913 0.232601 0.254806 0.257026 0.256672 0.239746 0.232263 0.386438 0.236325 0.225690 0.261392 0.219627 0.221665 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 25 26 O O O O O O O O C C C C C C C C C C C C C C C C C C -0.286533 -0.264585 -0.263072 -0.011233 -0.210197 -0.192712 -0.220726 -0.227250 0.026315 0.000006 -0.016209 0.518828 0.228421 0.210548 -0.261018 0.229976 -0.100351 0.155157 0.198474 0.151228 -0.125684 -0.021532 -0.016963 0.265864 0.197702 0.035545 0.00000 -6.87216407e-01 -1.04953664e-01 1.32665077e+00 2.56617206e+02 2.45516777e-01 1.79962141e+02 -6.97977458e+00 6.41109023e+00 2.09365583e+02 -6.4458 -3.4400 -0.0006 0.0007 0.0011 2.9798 19.6906 29.1009 35.9719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3385 28.9637 35.9530 44.3699 53.9093 58.5589 62.1314 65.8126 71.8150 83.8791 87.5781 96.7082 103.2141 111.0947 133.9085 147.7274 163.1019 172.5341 189.2393 201.5853 214.2727 223.7068 239.8414 257.6559 271.2796 307.2864 330.6904 345.3490 378.5834 399.8285 414.0900 432.6444 450.1336 463.8640 478.9931 496.0132 546.4144 564.0248 575.5541 598.4540 616.5149 622.1854 636.1397 663.6320 676.8594 682.8130 718.7646 723.2337 760.1172 777.9860 786.4656 806.4516 817.1489 826.0630 828.8909 842.9486 878.3225 898.6509 905.2016 929.8289 941.3120 953.5955 968.2578 974.8215 1001.1943 1010.4046 1019.1269 1036.1585 1059.3660 1073.0802 1074.8522 1093.5463 1095.9677 1106.7901 1128.8377 1137.6578 1154.8052 1170.3322 1178.5987 1193.4728 1202.6532 1234.5167 1239.2565 1247.1749 1278.7737 1281.1036 1294.3945 1305.4933 1320.5103 1333.3515 1356.6107 1363.5355 1370.0021 1375.4970 1392.1960 1407.1006 1441.6635 1442.4649 1445.7594 1450.0735 1452.1050 1456.2734 1463.9528 1475.5772 1484.7652 1485.7917 1611.7786 1624.8143 1628.1320 1631.9508 1638.4052 1655.9341 2987.0897 2987.8760 2991.5067 2994.3844 2996.7144 3008.2509 3030.5396 3044.6837 3074.6000 3076.2029 3083.4621 3094.6035 3110.0176 3119.0937 3124.8564 3126.0518 3155.0804 3178.9644 3184.5460 3517.3035 5.0606 4.3336 5.2781 4.3998 4.5783 4.2778 4.4489 6.9570 3.9061 5.6906 1.2747 2.5955 4.7700 4.3314 2.0867 2.0925 4.5368 4.0999 4.0078 3.8607 3.4400 4.4774 2.4505 3.2429 4.1849 4.6141 3.8919 4.8411 5.5966 5.3150 3.8712 3.4369 4.0235 3.8702 3.7041 3.5233 5.3190 2.1051 3.8601 2.7318 3.2597 5.1299 4.6597 3.7746 8.7057 4.4178 5.1998 5.1972 2.6145 6.1516 3.9303 1.5908 1.8539 2.7087 3.4665 4.1945 4.9151 3.4168 1.4697 3.0430 1.3863 2.1879 2.0752 5.2489 1.9673 2.1502 2.4947 2.4228 3.4911 1.4963 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