Gaussian 09 GINC-KIMIK2019 CBGUSER 000160573 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.1669999999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,12,14,18,23,10,11,16,8,17,13,9,7,5,6,3,1,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,14.3,19.1/rA:41OOOOOO1OCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s4s10;s9s11;s1s2s8;s1s9;s10;s2s5s15;s4s6;s17;s18;s18;s19;s20;s7s21s22;s8;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s3;s5;s19;s20;s21;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24218.inp" -scrdir="/scratch/" chk=000160573.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000160573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 13 14 13 16 9 35 11 17 16 36 17 23 41 9 10 13 24 12 14 11 15 25 12 26 27 28 29 30 31 16 32 33 34 18 19 20 21 37 22 38 23 39 23 40 1.4329 1.432 1.4211 1.4235 1.4154 0.9725 1.4157 1.3643 1.4253 0.9717 1.2212 1.3609 0.9727 1.5367 1.5396 1.5267 1.0961 1.5308 1.527 1.5322 1.523 1.0997 1.5211 1.0971 1.0983 1.0936 1.0971 1.0964 1.0942 1.5225 1.0965 1.0987 1.0945 1.4848 1.3798 1.3801 1.3948 1.086 1.3949 1.0859 1.395 1.0868 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 11 16 23 9 9 9 10 10 13 3 3 3 8 8 12 8 8 8 11 11 15 4 4 4 10 10 12 9 9 9 11 11 27 1 1 1 2 2 8 1 1 1 9 9 30 10 10 10 16 16 32 2 2 2 5 5 15 4 4 6 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 7 7 21 1 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 16 35 17 36 41 10 13 24 13 24 24 8 12 14 12 14 14 11 15 25 15 25 25 10 12 26 12 26 26 11 27 28 27 28 28 2 8 29 8 29 29 9 30 31 30 31 31 16 32 33 32 33 33 5 15 34 15 34 34 6 18 18 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 21 22 22 106.1736 113.6024 108.0819 116.273 108.6879 108.8992 105.6674 103.5919 114.0504 114.5837 109.0304 109.9101 112.5198 110.6641 109.5905 105.9013 104.7928 113.2414 104.6435 113.6868 109.0498 114.0977 107.6588 107.4898 112.0831 111.6556 109.063 102.1689 110.9187 110.8418 103.7717 110.9846 111.3628 110.8216 114.0736 105.9451 113.8593 106.1602 106.4101 114.485 106.4764 109.1212 106.786 108.0389 108.6897 112.1202 113.4739 107.5679 112.1582 111.2287 107.7719 110.6187 108.774 106.029 110.2435 109.3579 109.9455 107.7556 107.1526 112.3372 125.7535 110.985 123.2615 118.9122 118.899 122.1888 118.9079 121.7652 119.3266 118.9082 122.4992 118.5875 120.0018 119.2885 120.7097 119.9937 119.6792 120.3268 119.9966 120.0037 119.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 14 14 14 13 13 13 16 16 16 13 13 13 35 35 35 17 17 17 11 11 36 36 36 41 41 10 10 10 13 13 13 24 24 24 9 9 9 13 13 13 24 24 24 9 9 9 10 10 10 24 24 24 3 3 3 8 8 8 14 14 14 3 3 3 8 8 8 12 12 12 8 8 8 15 15 15 25 25 25 8 8 8 11 11 11 25 25 25 4 4 4 10 10 10 26 26 26 10 10 10 32 32 32 33 33 33 4 4 6 6 17 17 20 20 17 17 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 14 14 14 13 13 13 16 16 16 9 9 9 11 11 11 17 17 16 16 16 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 8 29 9 30 31 1 8 29 5 15 34 8 12 14 10 12 26 6 18 2 15 34 21 22 3 12 14 3 12 14 3 12 14 11 15 25 11 15 25 11 15 25 1 2 29 1 2 29 1 2 29 11 27 28 11 27 28 11 27 28 1 30 31 1 30 31 1 30 31 4 12 26 4 12 26 4 12 26 16 32 33 16 32 33 16 32 33 9 27 28 9 27 28 9 27 28 2 5 34 2 5 34 2 5 34 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 7 22 7 22 7 21 7 21 -163.3487 -36.4796 79.6796 32.3608 -88.4284 155.1305 67.7809 -54.619 -175.2859 -177.4808 64.2198 -59.5618 -54.039 -172.292 62.1252 -175.8731 -61.9289 60.9063 -0.0075 -179.9395 -82.4294 36.8489 157.9448 0.0489 179.9754 -126.1952 -5.1752 114.7984 112.9852 -125.9948 -6.0212 -6.4582 114.5617 -125.4646 -20.6332 -145.7645 94.3228 92.7399 -32.3913 -152.3041 -143.6223 91.2464 -28.6663 25.5759 152.0679 -88.7403 -89.0152 37.4768 156.6686 147.8186 -85.6893 33.5024 151.4404 32.3632 -85.4093 29.2274 -89.8497 152.3777 -85.0574 155.8654 38.0928 -136.356 -18.2078 103.9148 -15.3949 102.7533 -135.1241 99.5539 -142.2978 -20.1752 158.2539 38.5918 -79.5773 -76.8747 163.4632 45.2941 42.3278 -77.3343 164.4966 42.4572 166.936 -77.2419 -77.4525 47.0263 162.8484 163.2494 -72.2718 43.5503 -161.7314 -42.5426 76.9172 -41.7699 77.419 -163.1212 76.454 -164.3572 -44.8974 -57.4965 -177.337 64.8647 177.6872 57.8467 -59.9516 61.6155 -58.225 -176.0233 -150.0628 29.947 30.0032 -149.9871 -179.9901 0.2304 -0.0001 -179.7796 179.993 0.8276 0.0031 -179.1624 -0.0056 -179.968 179.7793 -0.183 -0.0003 -179.809 179.1982 -0.6105 179.9348 0.0084 -0.1034 179.9702 -179.9318 -0.0054 -0.1244 179.802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 12821 LenP2D= 40861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.99D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00585 0.00632 0.00695 0.00975 0.01311 0.01382 0.01472 0.01902 0.02027 0.02148 0.02156 0.02157 0.02169 0.02191 0.02195 0.02209 0.02244 0.02254 0.02316 0.02331 0.02923 0.03344 0.03571 0.04222 0.04283 0.04512 0.04725 0.05071 0.05081 0.05229 0.05326 0.05395 0.05756 0.05791 0.05856 0.06023 0.06047 0.06286 0.06692 0.06898 0.06999 0.07335 0.08189 0.08338 0.08921 0.09075 0.09232 0.10421 0.10589 0.11221 0.11566 0.12743 0.15262 0.15682 0.15926 0.16000 0.16002 0.16005 0.16034 0.16244 0.16363 0.17861 0.18609 0.20387 0.21981 0.22716 0.22978 0.24112 0.24580 0.24710 0.25011 0.25144 0.26051 0.26489 0.27224 0.27928 0.28929 0.28986 0.29191 0.29670 0.30094 0.33109 0.33740 0.33857 0.33879 0.34001 0.34008 0.34084 0.34118 0.34228 0.34339 0.34436 0.34547 0.35186 0.35206 0.35286 0.35354 0.36486 0.37505 0.38201 0.40672 0.41440 0.42508 0.43096 0.43323 0.44024 0.46492 0.46791 0.48674 0.49563 0.51876 0.52533 0.52853 0.52965 0.53269 0.93154 RFO step: Lambda=-3.60293822D-07. 1 2 3 0.00170621 0.00000156 0.00000000 0.00000130 0.00000036 0.00000036 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.82849 2.77495 2.69436 2.82853 2.77001 1.87418 2.80775 2.65666 2.70173 1.87469 2.37603 2.64420 1.87030 2.99367 2.94960 2.93956 2.08413 2.91553 2.95546 2.92182 2.91868 2.09228 2.90666 2.08808 2.08965 2.08046 2.09516 2.10590 2.08023 2.90008 2.08964 2.09536 2.08239 2.80473 2.68198 2.68727 2.65664 2.06876 2.65433 2.06564 2.68149 2.07396 2.67678 2.06652 1.82818 1.99955 1.91081 2.02759 1.90558 1.94292 1.85071 1.83072 1.93412 1.98159 1.93383 1.92874 2.00796 1.86277 1.95536 1.84409 1.80324 1.99120 1.81421 2.00439 1.89122 2.00308 1.85050 1.89180 1.87826 1.96773 1.88818 1.82036 1.97252 1.93701 1.81239 1.88822 1.97563 1.90695 1.97772 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0.00065 0.00049 0.00038 0.00094 0.00017 0.00005 0.00061 0.00103 0.00178 0.00104 0.00179 0.00059 0.00032 -0.00013 -0.00040 -0.00093 -0.00131 -0.00017 -0.00055 0.00036 0.00060 0.00064 0.00088 0.00024 0.00055 0.00062 0.00094 -0.00022 -0.00030 -0.00046 -0.00054 -0.00007 0.00000 -0.00038 -0.00030 2.82875 2.77507 2.69473 2.82811 2.77008 1.87421 2.80789 2.65676 2.70207 1.87471 2.37626 2.64446 1.87033 2.99378 2.94949 2.93948 2.08411 2.91572 2.95554 2.92205 2.91853 2.09228 2.90664 2.08807 2.08964 2.08033 2.09507 2.10590 2.08017 2.90009 2.08960 2.09529 2.08240 2.80455 2.68216 2.68742 2.65658 2.06878 2.65423 2.06565 2.68140 2.07393 2.67682 2.06652 1.82816 2.00012 1.91092 2.02752 1.90525 1.94275 1.85061 1.83082 1.93377 1.98149 1.93418 1.92879 2.00788 1.86275 1.95533 1.84411 1.80325 1.99130 1.81430 2.00452 1.89126 2.00302 1.85005 1.89199 1.87798 1.96821 1.88807 1.82015 1.97258 1.93707 1.81249 1.88805 1.97551 1.90678 1.97784 1.89962 1.90881 1.81889 1.90120 2.04796 1.83005 1.95462 1.86488 1.92382 1.87543 1.91465 1.98047 1.90377 1.96320 1.91444 1.91701 1.90658 1.88171 1.87878 1.85776 1.89377 1.90133 1.98164 1.83973 1.98425 2.13703 1.95614 2.19001 2.06192 2.13840 2.08287 2.10460 2.06943 2.10916 2.10367 2.08064 2.09888 2.08377 2.09741 2.10201 2.08554 2.12321 2.07443 2.14235 2.03490 2.10594 -2.90633 -0.70296 1.38598 0.65275 -1.42669 2.78391 1.20601 -0.85946 -3.04073 -3.08797 1.05650 -1.11203 -1.20123 3.04269 0.85136 2.85966 -1.42596 0.72319 0.00251 -3.13867 -1.03346 1.04887 -3.05134 -0.00301 3.13915 -2.13716 -0.08734 2.00941 2.04434 -2.18902 -0.09227 -0.03729 2.01254 -2.17390 -0.33878 -2.54153 1.62366 1.66205 -0.54070 -2.65870 -2.43839 1.64205 -0.47595 0.47749 2.59055 -1.57494 -1.53509 0.57797 2.69566 2.56246 -1.60767 0.51002 2.62772 0.60317 -1.50329 0.48257 -1.54198 2.63475 -1.48607 2.77257 0.66611 -2.50644 -0.42108 1.71303 -0.33513 1.75023 -2.39884 1.65781 -2.54002 -0.40590 2.73998 0.64583 -1.45985 -1.33950 2.84954 0.74386 0.74794 -1.34621 2.83129 0.78430 2.90999 -1.31157 -1.31735 0.80834 2.86997 2.90189 -1.25560 0.80602 -2.73792 -0.72660 1.39461 -0.70563 1.30569 -2.85628 1.42364 -2.84823 -0.72701 -1.00630 -3.06794 1.11203 -3.13645 1.08509 -1.01813 1.10986 -0.95178 -3.05500 3.13697 -0.00690 -0.00419 3.13513 3.13984 -0.00189 0.00045 -3.14128 -3.13954 0.00093 -0.00025 3.14022 -0.00027 3.14143 3.14146 -0.00002 -0.00011 3.14137 -3.14058 0.00091 -3.14112 -0.00011 0.00037 3.14138 3.14134 0.00030 -0.00015 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000024 0.008032 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.185403e-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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 13 14 13 16 9 35 11 17 16 36 17 23 41 9 10 13 24 12 14 11 15 25 12 26 27 28 29 30 31 16 32 33 34 18 19 20 21 37 22 38 23 39 23 40 1.4968 1.4684 1.4258 1.4968 1.4658 0.9918 1.4858 1.4058 1.4297 0.992 1.2573 1.3993 0.9897 1.5842 1.5609 1.5555 1.1029 1.5428 1.564 1.5462 1.5445 1.1072 1.5381 1.105 1.1058 1.1009 1.1087 1.1144 1.1008 1.5347 1.1058 1.1088 1.102 1.4842 1.4192 1.422 1.4058 1.0947 1.4046 1.0931 1.419 1.0975 1.4165 1.0936 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0 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 13 13 9 11 16 23 9 9 9 10 10 13 3 3 3 8 8 12 8 8 8 11 11 15 4 4 4 10 10 12 9 9 9 11 11 27 1 1 1 2 2 8 1 1 1 9 9 30 10 10 10 16 16 32 2 2 2 5 5 15 4 4 6 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 7 7 21 1 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 16 35 17 36 41 10 13 24 13 24 24 8 12 14 12 14 14 11 15 25 15 25 25 10 12 26 12 26 26 11 27 28 27 28 28 2 8 29 8 29 29 9 30 31 30 31 31 16 32 33 32 33 33 5 15 34 15 34 34 6 18 18 19 20 20 21 37 37 22 38 38 23 39 39 23 40 40 21 22 22 104.7473 114.5656 109.4813 116.1723 109.1816 111.3213 106.0379 104.8923 110.8169 113.5365 110.8005 110.5086 115.0477 106.7288 112.0338 105.6585 103.3182 114.0873 103.9465 114.843 108.3587 114.7682 106.0258 108.3919 107.6161 112.7427 108.1846 104.2989 113.0169 110.9828 103.8423 108.1872 113.1955 109.2603 113.3152 108.8272 109.3782 104.2187 108.9264 117.3302 104.8635 111.9808 106.8649 110.2319 107.4496 109.7109 113.471 109.0556 112.4953 109.6927 109.8345 109.2444 107.8095 107.6298 106.4446 108.4853 108.9264 113.5448 105.4267 113.6948 122.468 112.0602 125.4718 118.1422 122.5101 119.3475 120.5768 118.5868 120.8364 120.5291 119.2243 120.2466 119.3995 120.1659 120.4346 119.4953 121.6379 118.8667 122.743 116.6052 120.6518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 14 14 14 13 13 13 16 16 16 13 13 13 35 35 35 17 17 17 11 11 36 36 36 41 41 10 10 10 13 13 13 24 24 24 9 9 9 13 13 13 24 24 24 9 9 9 10 10 10 24 24 24 3 3 3 8 8 8 14 14 14 3 3 3 8 8 8 12 12 12 8 8 8 15 15 15 25 25 25 8 8 8 11 11 11 25 25 25 4 4 4 10 10 10 26 26 26 10 10 10 32 32 32 33 33 33 4 4 6 6 17 17 20 20 17 17 19 19 18 18 37 37 18 18 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 13 14 14 14 13 13 13 16 16 16 9 9 9 11 11 11 17 17 16 16 16 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 8 29 9 30 31 1 8 29 5 15 34 8 12 14 10 12 26 6 18 2 15 34 21 22 3 12 14 3 12 14 3 12 14 11 15 25 11 15 25 11 15 25 1 2 29 1 2 29 1 2 29 11 27 28 11 27 28 11 27 28 1 30 31 1 30 31 1 30 31 4 12 26 4 12 26 4 12 26 16 32 33 16 32 33 16 32 33 9 27 28 9 27 28 9 27 28 2 5 34 2 5 34 2 5 34 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 7 22 7 22 7 21 7 -166.5115 -40.2698 79.405 37.3601 -81.8056 159.4705 69.0186 -49.332 -174.2966 -176.8573 60.6061 -63.6281 -68.567 174.5901 49.0422 163.8648 -81.6737 41.4456 0.1226 -179.8539 -59.1684 60.121 -174.7805 -0.1607 179.8671 -122.4904 -5.0413 115.0863 117.0857 -125.4652 -5.3376 -2.186 115.2631 -124.6093 -19.3738 -145.5781 93.0913 95.2643 -30.94 -152.2705 -139.6889 94.1068 -27.2237 27.389 148.4699 -90.1989 -87.9295 33.1514 154.4826 146.8673 -92.0518 29.2794 150.5829 34.5719 -86.1144 27.6695 -88.3416 150.9721 -85.1214 158.8676 38.1813 -143.5586 -24.056 98.1965 -19.1452 100.3575 -137.39 95.0374 -145.4599 -23.2074 156.9488 36.981 -83.6679 -76.7997 163.2325 42.5836 42.8077 -77.1601 162.1911 44.8921 166.7032 -75.1934 -75.5131 46.2979 164.4014 166.2046 -71.9843 46.1191 -156.8871 -41.6342 79.8886 -40.4328 74.8201 -163.6571 81.5665 -163.1805 -41.6577 -57.6686 -175.7853 63.677 -179.7339 62.1495 -58.3882 63.581 -54.5357 -175.0734 179.6761 -0.4972 -0.2995 179.5271 179.8654 -0.1267 0.0331 -179.959 -179.8293 0.1286 -0.0047 179.9532 -0.0362 179.9565 179.9558 -0.0515 -0.02 179.956 -179.9775 -0.0014 -179.9601 0.0111 0.0473 180.0184 179.9898 0.0169 0.0131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.1669999999998 AuxInfo=1/0/N:19,20,21,22,15,12,14,18,23,10,11,16,8,17,13,9,7,5,6,3,1,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,14.3,19.1/rA:41OOOOOO1OCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s4s10;s9s11;s1s2s8;s1s9;s10;s2s5s15;s4s6;s17;s18;s18;s19;s20;s7s21s22;s8;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s3;s5;s19;s20;s21;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391725 0.000000 3.483737 4.706226 0.000000 4.653810 4.967453 4.699958 0.000000 4.218784 2.337021 6.642013 5.143648 0.000000 5.089384 6.261070 5.200902 2.302085 6.633598 0.000000 10.801003 10.922299 10.428328 6.225453 10.246440 6.357302 0.000000 2.366838 2.479686 2.455782 3.686462 4.237857 4.970541 9.817606 0.000000 2.376022 3.667705 1.415359 3.668218 5.430407 4.265441 9.713190 1.536731 0.000000 3.220665 2.890587 3.524054 2.445933 3.750405 4.233816 8.448756 1.539600 2.451485 0.000000 3.269720 3.810250 3.619001 1.415689 4.493845 2.718773 7.633668 2.431161 2.401260 1.532154 0.000000 3.312650 4.481534 2.424033 2.430520 5.710147 2.875309 8.258165 2.448288 1.530846 2.375698 1.521145 0.000000 1.432948 1.421125 3.371736 4.648571 3.625169 5.679474 10.840799 1.526701 2.407294 2.580099 3.299374 3.506654 0.000000 1.432035 3.577426 2.405052 4.519543 5.442283 4.623582 10.582186 2.427250 1.526997 3.420510 3.165726 2.553442 2.290687 0.000000 3.665905 2.404330 4.899947 3.168757 2.381763 5.061520 8.707021 2.563922 3.759384 1.522954 2.563652 3.772394 2.892667 4.365586 0.000000 2.955395 1.423459 5.256232 4.129323 1.425284 5.545993 9.781460 2.901297 4.012712 2.527110 3.240489 4.337782 2.380279 4.072307 1.522459 0.000000 5.323538 6.040377 5.322827 1.364271 6.185297 1.221222 5.605052 4.749766 4.363557 3.703247 2.361199 2.920408 5.620790 5.012482 4.431212 5.189438 0.000000 6.754179 7.232238 6.596537 2.348748 7.058278 2.384300 4.120285 5.999775 5.733198 4.782408 3.662879 4.267992 6.945345 6.481906 5.329082 6.246966 1.484767 0.000000 7.755541 8.470272 7.293625 3.566439 8.403268 2.885652 3.658478 7.072604 6.586482 5.979993 4.772315 5.061723 8.060372 7.305296 6.656993 7.546562 2.467627 1.379765 0.000000 7.238908 7.270760 7.298110 2.717794 6.722757 3.549674 3.658458 6.311398 6.369587 4.898756 4.109990 5.030269 7.228273 7.185211 5.112981 6.144146 2.467730 1.380083 2.416018 0.000000 9.069595 9.616807 8.563741 4.693687 9.346216 4.259537 2.386727 8.277827 7.889923 7.088043 6.001557 6.371740 9.299624 8.666709 7.643622 8.613281 3.746650 2.389552 1.394831 2.789719 0.000000 8.632021 8.579140 8.567609 4.086331 7.869703 4.734762 2.386750 7.637725 7.709835 6.203070 5.489653 6.346845 8.588470 8.565793 6.344444 7.415437 3.746823 2.389870 2.789904 1.394878 2.416136 0.000000 9.457287 9.664983 9.134636 4.901053 9.111051 5.018938 1.360936 8.525227 8.383398 7.183287 6.300780 6.923167 9.533096 9.225806 7.509569 8.556193 4.244116 2.759349 2.416083 2.415962 1.394995 1.394923 0.000000 3.262221 2.954573 2.547326 4.396498 4.743631 5.852423 10.310165 1.096141 2.221723 2.161587 3.311044 3.188811 2.161511 3.244883 3.062028 3.566293 5.532330 6.673646 7.728127 6.903319 8.870679 8.162168 9.062990 0.000000 4.221107 3.768150 3.709967 2.556693 4.491663 4.578829 8.086592 2.164465 2.975583 1.099695 2.139871 2.721421 3.461637 4.225965 2.129644 3.437172 3.859200 4.706505 5.857692 4.722146 6.856268 5.915620 6.881100 2.313733 0.000000 2.818765 3.576404 4.146737 2.054811 4.115390 2.703828 8.012294 2.840247 2.779829 2.179758 1.097068 2.169083 3.193990 2.986965 2.731099 2.900182 2.644338 4.003595 5.102527 4.464129 6.356216 5.856184 6.673213 3.874459 3.051840 0.000000 4.295773 5.222807 2.526876 2.592079 6.402660 3.236226 7.908690 2.954269 2.180330 2.760465 2.169729 1.098259 4.269544 3.468481 4.239505 5.077694 3.069944 4.168533 4.843915 4.921866 6.067305 6.129775 6.623272 3.382953 2.654393 3.070916 0.000000 3.626378 5.205246 2.910974 2.886520 6.395468 2.378935 8.277311 3.378280 2.181575 3.368607 2.206155 1.093643 4.185629 2.677050 4.648561 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7.963724 7.076516 3.840047 4.957500 5.874425 7.451121 6.867182 4.332364 0.000000 9.973350 10.503029 9.980329 5.829845 9.930444 4.960817 2.741457 9.519672 9.195124 8.250641 7.112206 7.693650 10.371039 9.814545 8.544433 9.296168 4.665391 3.448298 2.175193 3.928968 1.097491 3.458436 2.189916 10.221584 8.161712 7.143788 7.622196 7.414810 11.433263 10.854438 9.334889 7.695199 9.317697 8.794453 10.933965 10.552890 2.518495 5.022003 0.000000 9.522161 9.272859 8.956243 4.845461 8.695547 5.864500 2.587761 8.127757 8.342304 6.693436 6.301525 7.062390 9.269644 9.469778 6.869395 8.144040 4.730437 3.455622 3.924487 2.186378 3.444255 1.093557 2.167478 8.434808 6.108964 6.852307 6.612253 7.402551 10.226832 10.449542 9.474765 6.040354 7.175724 8.174687 9.855047 8.934258 5.019134 2.528888 4.348000 0.000000 11.543661 11.724658 11.256496 6.997797 10.996003 6.809811 0.989718 10.690059 10.570667 9.300998 8.441181 9.094234 11.684354 11.421456 9.495912 10.476852 6.161754 4.703385 3.934604 4.417728 2.541148 3.243169 1.986079 11.223077 8.973945 8.676061 8.814483 9.028002 12.727180 12.455137 11.103209 8.574889 10.059011 10.180877 12.219818 11.460616 4.675146 5.376971 2.385662 3.562330 0.000000 0.5061158 0.1182872 0.1069627 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= 254 254 254 254 255 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 12705 LenP2D= 40319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 254 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1145.19949985952 -1145.21960891094 -0.020109051420 -1145.48595860096 -0.266349690023 -1145.48763360414 -0.001675003175 -1145.60544934853 -0.117815744392 -1145.61614442029 -0.010695071766 -1145.61661531684 -0.000470896549 -1145.61672444184 -0.000109125000 -1145.61673170891 -0.000007267062 -1145.61683759128 -0.000105882374 -1145.61683796259 -0.000000371312 -1145.61683800533 -0.000000042740 -1145.61683832580 -0.000000320467 -1145.61683833929 -0.000000013489 -1145.61683833990 -0.000000000610 -1145.61683834007 -0.000000000167 -1145.61683834009 -0.000000000030 -1145.61683834 17 1.142279123905e+03 -6.711032592728e+03 2.408445000416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.83323360e-01 -5.89798492e-01 -1.50479481e+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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005408987 0.019784022 0.036044863 -0.031464141 -0.005183666 0.001761768 0.012574153 -0.029009835 -0.019972602 0.010080066 0.022337012 -0.017958157 -0.007709901 -0.000172747 0.023660726 -0.019913709 -0.034799143 0.034335530 0.017413072 0.021385094 -0.009419284 0.006409217 0.010340677 -0.004519522 0.009797678 -0.000352142 -0.003224731 0.008628268 0.010762262 -0.000980220 -0.028584218 -0.013021603 0.001195289 -0.005916375 -0.019525010 0.005786799 -0.014397195 0.005635990 -0.021658011 -0.000754956 -0.007495344 0.015381266 0.004758162 -0.004056435 -0.005612964 0.030755616 0.015894826 -0.001326971 0.041695525 0.019220869 -0.014322858 -0.042073848 -0.007484276 0.004128012 0.020229624 -0.014503770 0.004220867 0.014142643 0.022883388 -0.010268646 -0.002806124 -0.015104542 0.005253659 -0.001893024 0.018039939 -0.004859830 -0.009732190 -0.004278763 0.002510532 -0.001917115 -0.004282667 -0.003156215 0.003548057 -0.004046084 -0.003348416 -0.002118868 0.000438554 0.007223547 -0.000415258 0.002427769 -0.007355198 0.001609121 -0.001007360 0.004112706 -0.010621256 0.005147121 -0.005082684 -0.005934307 -0.009402602 -0.005994679 0.002784187 -0.000477268 0.004151197 0.005463847 0.000647860 0.004072488 -0.005885708 0.005649694 -0.004304907 0.000402218 0.000376891 0.007301460 -0.015828093 -0.002896608 -0.005137336 -0.002676872 0.009238001 -0.014899658 -0.004605711 -0.003639417 0.002694469 -0.005589393 -0.000238665 -0.000584342 0.006627562 -0.004694778 0.000464966 0.004200054 0.004115154 -0.001481531 0.014310203 -0.008652402 0.001168621 0.042073848 0.013268221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.65512776044 -1145.65532890675 -0.000201146315 -1145.65532570274 0.000003204014 -1145.65533110223 -0.000005399487 -1145.65541468233 -0.000083580100 -1145.65541267432 0.000002008007 -1145.65541553517 -0.000002860854 -1145.65541555836 -0.000000023186 -1145.65541562072 -0.000000062361 -1145.65541562256 -0.000000001839 -1145.65541562261 -0.000000000054 -1145.65541562264 -0.000000000024 -1145.65541562 12 1.140440429097e+03 -6.629125131681e+03 2.369019411533e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.812657 -18.806995 -18.778411 -18.776202 -18.773353 -18.772780 -18.758934 -10.029614 -10.005081 -10.002090 -9.990321 -9.978636 -9.965544 -9.953898 -9.929654 -9.927111 -9.926741 -9.926085 -9.925840 -9.922563 -9.920268 -9.910320 -9.903722 -1.007206 -0.991460 -0.988587 -0.956604 -0.943442 -0.930388 -0.913282 -0.796580 -0.785344 -0.711608 -0.709042 -0.698158 -0.688578 -0.668726 -0.618223 -0.601103 -0.591456 -0.582727 -0.561048 -0.534909 -0.521999 -0.515592 -0.510085 -0.488783 -0.474773 -0.467085 -0.457130 -0.440802 -0.431430 -0.428685 -0.422328 -0.411406 -0.407944 -0.400396 -0.399574 -0.394350 -0.389193 -0.377141 -0.371105 -0.366132 -0.365441 -0.347136 -0.339070 -0.337228 -0.329582 -0.327872 -0.320763 -0.313803 -0.308722 -0.301971 -0.298677 -0.289991 -0.287299 -0.273750 -0.257627 -0.248992 -0.245388 -0.237011 -0.230221 -0.226832 -0.217056 -0.215085 -0.085188 -0.054798 0.003555 0.017579 0.018174 0.030112 0.042829 0.056572 0.064027 0.076250 0.083521 0.087584 0.089004 0.091757 0.101191 0.112241 0.120128 0.122041 0.127695 0.130468 0.138590 0.140755 0.143284 0.146667 0.155303 0.159370 0.162666 0.168392 0.169170 0.177389 0.183980 0.190580 0.192670 0.203940 0.206241 0.212345 0.214138 0.220260 0.228378 0.246716 0.251222 0.258328 0.259688 0.267870 0.277277 0.285860 0.291009 0.299100 0.304119 0.306493 0.317396 0.319498 0.320660 0.334356 0.335939 0.341231 0.347275 0.347402 0.351856 0.362099 0.366784 0.371966 0.376286 0.380562 0.383177 0.387717 0.396752 0.402765 0.408021 0.412635 0.416301 0.422595 0.434799 0.443140 0.451208 0.456906 0.459034 0.469759 0.475272 0.486982 0.488503 0.497543 0.504853 0.511576 0.529012 0.544537 0.546748 0.552916 0.578704 0.605809 0.610124 0.620172 0.636963 0.646736 0.659645 0.675085 0.676110 0.683579 0.698634 0.713584 0.723504 0.771250 0.780139 0.788919 0.807990 0.817498 0.826929 0.836699 0.842511 0.863851 0.864075 0.885677 0.891323 0.897994 0.903325 0.912597 0.917569 0.931153 0.946274 0.952503 0.962459 0.968589 0.991305 0.999045 1.005867 1.012924 1.025281 1.033409 1.042455 1.044687 1.063212 1.084172 1.107277 1.113192 1.127749 1.135394 1.148124 1.178090 1.183912 1.185679 1.214968 1.236594 1.245519 1.278797 1.322766 1.349746 1.375384 1.408507 1.441088 1.456370 1.565460 1.642608 1.695464 1.711595 1.729558 1.793497 1.813570 1.865327 22.261815 22.402361 22.463635 22.492438 22.510962 22.553502 22.562969 22.564942 22.610698 22.624145 22.651890 22.668127 22.681032 22.691987 22.699814 22.761089 41.497742 41.501893 41.518223 41.536456 41.559110 41.566602 41.575213 29.116749 29.115189 29.116100 29.117344 29.117324 29.117129 29.116970 15.956112 15.960230 15.961103 15.957455 15.960101 15.958511 15.957208 15.953248 15.954398 15.954826 15.956937 15.954690 15.955564 15.954488 15.955533 15.954642 2.469496 2.586843 2.328439 2.412041 2.566594 2.791260 2.713546 1.552114 1.538719 1.604082 1.741743 1.619403 1.675325 1.794620 1.701801 1.771753 1.599374 1.560317 1.633156 1.752936 1.571139 1.361782 1.506332 1.439585 1.587015 1.435255 1.601498 1.340251 1.535669 1.442817 1.408124 1.610922 1.458942 1.495441 1.803788 1.208060 1.468010 1.385065 1.514339 1.539031 1.684183 1.553879 1.855844 1.723853 1.709789 1.572451 1.544361 1.854377 1.844041 1.731485 2.079905 1.857505 2.109644 2.075727 2.211123 2.332922 1.275141 2.272694 2.439319 2.257842 1.752253 2.233402 1.945125 1.391271 2.003710 1.502095 1.661325 1.858322 1.533144 1.872912 1.741602 1.812866 1.515480 1.837779 1.384225 1.962178 1.894651 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2.799521 2.752574 2.905651 3.014967 3.019181 2.862769 2.802804 2.856792 2.771237 2.749165 2.871227 2.908646 2.749138 2.961093 2.908591 2.889070 2.831595 2.953080 2.809886 3.105958 3.166818 3.094599 3.078834 3.010519 3.422561 5.123166 5.078894 5.068136 5.050639 5.222756 5.207578 5.168090 57.409170 57.412854 57.408589 57.408152 57.403139 57.405530 57.405303 57.406112 57.400767 57.398717 57.391375 57.376898 57.395988 57.397605 57.384730 57.382125 105.845909 105.846864 105.847017 105.846367 105.844738 105.839738 105.845576 1.140440429097D+03 PT4565.500S Tue Sep 5 16:20:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.189495 -0.187909 -0.415238 -0.249119 -0.395395 -0.225652 -0.401100 -0.366903 0.254574 -0.159111 -0.058660 -0.585950 -0.083336 -0.434667 -0.551821 -0.071185 0.188371 0.258664 -0.362978 -0.328950 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13246 0.85926 0.95252 0.91112 1.33111 0.96197 1.09911 0.45171 0.18272 0.33803 1.13241 0.85929 0.95068 0.89043 1.09086 1.03252 1.29281 0.30484 0.24121 0.43697 1.13236 0.85938 0.94720 0.92154 1.04706 1.20733 1.18117 0.25954 0.44924 0.43347 1.13238 0.85928 0.94523 0.91558 0.98824 1.24009 1.19239 0.20092 0.44801 0.37798 1.13234 0.85943 0.94991 0.89574 1.29601 0.98980 1.16117 0.49252 0.24148 0.38746 1.13252 0.85916 0.97361 0.86162 1.28761 1.03212 1.05808 0.42652 0.34114 0.28432 1.13231 0.85943 0.94980 0.89727 0.98462 1.26981 1.19996 0.22110 0.49016 0.41620 1.17430 0.81400 0.71843 0.60500 0.86749 0.85433 0.90871 0.06710 0.05955 0.24331 1.17452 0.81384 0.74284 0.48222 0.89214 0.80588 0.78992 0.10788 0.00961 -0.06102 1.17430 0.81403 0.71929 0.62118 0.85913 0.86275 0.90462 0.05466 0.01652 0.11971 1.17446 0.81397 0.74389 0.57017 0.68446 0.89365 0.96347 -0.00944 0.06446 0.13653 1.17425 0.81408 0.72553 0.65023 0.85492 0.88743 0.94169 0.08378 0.14758 0.27330 1.17456 0.81397 0.75685 0.55201 0.97321 0.72609 0.77898 0.16496 0.03910 0.08513 1.17442 0.81407 0.74202 0.65607 0.92951 0.76621 0.89255 0.19530 0.08098 0.14938 1.17425 0.81415 0.72430 0.64649 0.91936 0.88092 0.88249 0.17510 0.15985 0.10160 1.17456 0.81401 0.76053 0.51915 0.75853 0.76279 0.95193 0.10021 0.06993 0.16138 1.17460 0.81384 0.80430 0.22868 0.89012 0.76596 0.79659 0.05185 0.14723 0.12307 1.17430 0.81391 0.74822 0.48622 0.88555 0.84672 0.89360 -0.06770 0.11201 -0.10536 1.17441 0.81400 0.75643 0.55252 0.91193 0.79297 0.89586 0.03822 0.20207 0.17687 1.17441 0.81398 0.75544 0.56336 0.94086 0.78289 0.87740 0.09396 0.18211 0.13512 1.17432 0.81414 0.74405 0.54023 0.93071 0.83188 0.87508 0.14808 0.20822 0.11449 1.17434 0.81412 0.74963 0.53684 0.90715 0.82949 0.89454 0.02118 0.22646 0.18074 1.17451 0.81403 0.78106 0.31239 0.78204 0.82520 0.90694 -0.02126 0.12594 0.00417 0.51427 0.22314 0.51441 0.22984 0.51281 0.21157 0.50653 0.25245 0.51242 0.21871 0.51850 0.25221 0.51329 0.29926 0.51455 0.23272 0.50791 0.25709 0.51142 0.27883 0.51692 0.22319 0.48938 0.18329 0.48450 0.17070 0.50988 0.21903 0.51218 0.21920 0.51241 0.25994 0.51044 0.23321 0.48297 0.15637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.220007 -0.232017 -0.438279 -0.300089 -0.405857 -0.256703 -0.420661 -0.312228 0.242154 -0.146183 -0.035634 -0.552796 -0.064876 -0.400517 -0.478510 -0.073031 0.203761 0.212534 -0.315282 -0.319525 -0.381194 -0.334484 0.294989 0.262589 0.255747 0.275621 0.241016 0.268866 0.229287 0.187446 0.252728 0.234995 0.209754 0.259890 0.327334 0.344791 0.271086 0.268623 0.227658 0.256349 0.360657 0.00000 7.98199708e-01 -2.27616079e-01 -1.28408167e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0288 -0.5785 -3.2638 3.8863 -104.9954 -137.3645 -141.0691 4.8119 23.8960 -9.9636 22.8143 -9.5548 -13.2594 4.8119 23.8960 -9.9636 211.8828 20.5757 -7.4091 -23.9057 -87.6736 13.5606 19.6019 2.0890 -13.8843 19.0949 -7925.6030 -1805.4091 -859.0501 -11.2678 991.7090 -125.1333 -203.3085 83.7184 -111.5372 -1952.4737 -1859.8570 -512.0996 -66.7331 68.0684 13.2887 0 -1145.6554156 7.662E-9 5.843E-5 16.9618471,-7.1037827,-9.8580644,3.577561,17.7660651,-7.4077175 C01 [X(C16H18O7)] 0.7981997 -0.2276161 -1.2840817 @ 0.000003287 0.000015230 0.000033148 0.000124439 0.000119006 0.000138194 -0.000016695 0.000029364 -0.000058207 -0.000023125 0.000057538 -0.000020084 -0.000042442 0.000075115 0.000052883 -0.000090795 -0.000068025 0.000087023 0.000090391 0.000044033 -0.000057722 0.000013291 0.000031796 0.000011622 -0.000005321 0.000027566 0.000015928 -0.000116278 0.000069056 -0.000023194 0.000004935 -0.000119386 0.000043495 0.000052679 -0.000022570 0.000044005 -0.000035622 -0.000114724 -0.000172072 -0.000031563 -0.000119145 0.000035828 0.000047617 0.000032902 -0.000022787 -0.000126301 -0.000112919 -0.000122018 0.000193610 0.000115940 -0.000078083 -0.000132269 -0.000069722 0.000014759 0.000104979 0.000001401 -0.000003372 0.000097873 0.000078221 -0.000037290 0.000021256 0.000026598 0.000008530 -0.000060921 -0.000006399 -0.000032719 -0.000125557 -0.000061893 0.000105861 -0.000010625 -0.000033900 0.000007192 0.000026604 -0.000032622 0.000015753 0.000014639 0.000008545 -0.000005825 -0.000011040 0.000020840 -0.000000701 -0.000030423 0.000021932 -0.000017598 0.000021126 0.000028053 0.000010389 0.000013004 0.000031494 -0.000020519 0.000012211 0.000017377 -0.000013285 -0.000009118 -0.000023225 0.000004736 -0.000009731 -0.000021113 0.000010997 0.000014412 0.000031865 0.000004020 0.000006211 -0.000041052 0.000032515 0.000040293 -0.000015189 -0.000016050 -0.000031600 0.000013873 0.000002312 -0.000008337 -0.000038379 0.000004217 -0.000003934 -0.000010660 -0.000018384 0.000026071 0.000013366 0.000021144 -0.000007232 -0.000000188 0.000015357 304.1669999999998 AuxInfo=1/0/N:19,20,21,22,15,12,14,18,23,10,11,16,8,17,13,9,7,5,6,3,1,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,14.3,19.1/rA:41OOOOOO1OCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s4s10;s9s11;s1s2s8;s1s9;s10;s2s5s15;s4s6;s17;s18;s18;s19;s20;s7s21s22;s8;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s3;s5;s19;s20;s21;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000160573 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,12,14,18,23,10,11,16,8,17,13,9,7,5,6,3,1,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,14.3,19.1/rA:41OOOOOO1OCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s4s10;s9s11;s1s2s8;s1s9;s10;s2s5s15;s4s6;s17;s18;s18;s19;s20;s7s21s22;s8;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s3;s5;s19;s20;s21;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28192.inp" -scrdir="/scratch/" chk=000160573-Freq.chk nprocshared=12 mem=21GB #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 000160573 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000744 0.000130 0.096963 0.027016 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.075721e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1974.0098433502 266 624 266 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1669999999998 AuxInfo=1/0/N:19,20,21,22,15,12,14,18,23,10,11,16,8,17,13,9,7,5,6,3,1,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,14.3,19.1/rA:41OOOOOO1OCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s4s10;s9s11;s1s2s8;s1s9;s10;s2s5s15;s4s6;s17;s18;s18;s19;s20;s7s21s22;s8;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s3;s5;s19;s20;s21;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385249 0.000000 3.652984 4.902343 0.000000 4.733052 5.037249 4.743752 0.000000 4.200144 2.344355 6.840241 5.242711 0.000000 5.101412 6.121608 5.645209 2.335623 6.261932 0.000000 11.025182 11.087339 10.654339 6.386013 10.381295 6.503688 0.000000 2.409114 2.547381 2.573821 3.724845 4.331972 5.118007 10.020383 0.000000 2.436153 3.755565 1.465827 3.749169 5.541353 4.599386 9.987214 1.584184 0.000000 3.238451 2.940335 3.619740 2.447180 3.841464 4.233647 8.608142 1.560863 2.512412 0.000000 3.276594 3.857104 3.646265 1.485798 4.582935 2.749718 7.858787 2.447490 2.425226 1.546158 0.000000 3.341980 4.554865 2.414725 2.518033 5.814525 3.269139 8.545859 2.491851 1.542830 2.435410 1.538140 0.000000 1.496775 1.425793 3.553179 4.733042 3.651575 5.740916 11.060492 1.555546 2.489179 2.606756 3.347350 3.580523 0.000000 1.468438 3.610132 2.512908 4.667408 5.495121 4.921579 10.920603 2.469231 1.563963 3.485157 3.225579 2.606888 2.348539 0.000000 3.692319 2.460116 5.041114 3.170172 2.480348 4.840359 8.794388 2.616762 3.848626 1.544500 2.603270 3.848649 2.929788 4.447962 0.000000 2.990956 1.496791 5.449446 4.154481 1.429695 5.231614 9.858621 2.990139 4.123029 2.560159 3.272721 4.410589 2.459211 4.162440 1.534655 0.000000 5.417475 6.032832 5.612912 1.405843 6.047734 1.257343 5.706302 4.888481 4.624459 3.736329 2.454916 3.221581 5.735258 5.288897 4.319510 5.050522 0.000000 6.856090 7.245123 6.817371 2.397200 6.977165 2.439182 4.222323 6.115570 5.951729 4.817739 3.767738 4.512423 7.054546 6.738634 5.244897 6.145127 1.484197 0.000000 7.826729 8.394323 7.902861 3.703488 8.020882 2.892205 3.739203 7.359644 7.048016 6.126284 4.941235 5.568708 8.205788 7.676440 6.509700 7.255649 2.490812 1.419244 0.000000 7.491111 7.521312 7.166944 2.778435 7.156487 3.716398 3.687486 6.337405 6.410263 4.928597 4.263659 5.063818 7.413383 7.416434 5.262904 6.416211 2.548277 1.422043 2.452498 0.000000 9.177079 9.600471 9.110239 4.850802 9.069077 4.297408 2.473707 8.567302 8.323272 7.260824 6.197260 6.833079 9.472621 9.035597 7.565015 8.405425 3.792058 2.453676 1.405831 2.831482 0.000000 8.890155 8.842780 8.475521 4.183044 8.310130 4.891806 2.395749 7.701692 7.786894 6.277420 5.668156 6.425144 8.790832 8.813556 6.517186 7.688273 3.829213 2.454470 2.831261 1.404613 2.463617 0.000000 9.645508 9.795303 9.359740 5.035647 9.193941 5.119293 1.399251 8.711455 8.641855 7.319586 6.495772 7.194433 9.727190 9.536667 7.562781 8.590974 4.307914 2.824400 2.438934 2.436919 1.418983 1.416490 0.000000 3.319115 3.083366 2.614039 4.415080 4.909368 6.039441 10.495199 1.102876 2.228855 2.207996 3.328738 3.209527 2.199582 3.258814 3.162538 3.711269 5.680022 6.788352 8.094746 6.824474 9.229140 8.131500 9.240171 0.000000 4.247485 3.844148 3.766580 2.494692 4.622750 4.637518 8.211654 2.179630 3.017370 1.107188 2.135808 2.762167 3.492271 4.283948 2.165742 3.487552 3.895240 4.727297 6.114590 4.557141 7.119533 5.829189 6.992707 2.352894 0.000000 2.875443 3.665190 4.238332 2.110275 4.203797 2.471994 8.178333 2.921027 2.856334 2.224313 1.104965 2.191808 3.314661 3.099813 2.791561 2.958095 2.591191 4.008380 4.991007 4.742941 6.319274 6.123300 6.794469 3.958430 3.073033 0.000000 4.314750 5.272186 2.445661 2.639352 6.497388 3.758047 8.213692 2.949490 2.160579 2.781293 2.170427 1.105795 4.304293 3.510331 4.282060 5.124921 3.432970 4.464805 5.580595 4.789117 6.719359 6.073703 6.924740 3.344091 2.652801 3.082106 0.000000 3.669085 5.274341 2.924782 2.984478 6.473703 2.886862 8.584281 3.439417 2.220447 3.423983 2.217739 1.100929 4.280718 2.761892 4.713883 5.092785 3.208433 4.529667 5.352648 5.332363 6.665717 6.648133 7.221309 4.213519 3.816606 2.478449 1.794596 0.000000 2.132157 2.018198 3.699137 5.748357 4.361476 6.768711 12.086100 2.222615 3.010838 3.533873 4.356795 4.354156 1.108710 2.746375 3.864392 3.368243 6.779672 8.098743 9.262571 8.417787 10.529037 9.789547 10.760564 2.413807 4.264187 4.383025 4.983933 5.032346 0.000000 2.128378 4.116907 2.557783 5.699965 6.219601 5.981240 11.946664 3.061123 2.205334 4.343594 4.265653 3.481532 2.784158 1.114393 5.299495 4.953733 6.355240 7.790397 8.727716 8.432787 10.081040 9.824414 10.570085 3.568078 5.053024 4.209154 4.222413 3.611307 2.730047 0.000000 2.082676 4.386493 3.125906 4.692721 5.998772 4.418203 10.686498 3.360281 2.242577 4.064355 3.379333 2.704987 3.285643 1.100808 5.014719 4.693627 5.020664 6.488053 7.257517 7.347596 8.645053 8.719960 9.293033 4.233136 4.872456 3.052621 3.688836 2.415050 3.781481 1.804070 0.000000 4.474127 3.421046 5.784944 2.819691 2.762496 4.458889 7.883386 3.546861 4.566674 2.181579 2.759316 4.212412 3.939064 5.186315 1.105791 2.167164 3.809680 4.528305 5.752442 4.491837 6.722580 5.675581 6.684061 4.129988 2.578370 2.877158 4.589156 4.971875 4.926878 6.134547 5.581462 0.000000 4.391930 2.703866 5.446566 3.998733 2.684085 5.871000 9.292247 2.996231 4.443327 2.185661 3.532263 4.619497 3.313467 5.147685 1.108815 2.150710 5.239840 6.025946 7.343190 5.820561 8.301357 6.983343 8.138949 3.171581 2.413653 3.862879 4.889452 5.581916 4.023493 5.863233 5.853861 1.787440 0.000000 2.682636 2.127123 5.510113 3.970359 2.023977 4.553677 9.647255 3.329328 4.077968 2.893837 3.057470 4.196256 2.748614 3.863112 2.220060 1.101952 4.602042 5.790958 6.760731 6.295456 7.979892 7.587059 8.338920 4.255773 3.930634 2.393279 5.062796 4.664247 3.741642 4.756947 4.154629 2.547261 3.101939 0.000000 3.683009 4.880960 0.991774 5.591965 7.012753 6.486825 11.607492 2.835632 2.025322 4.158260 4.390387 3.290686 3.490600 2.622794 5.441406 5.680386 6.499944 7.741369 8.837586 8.079490 10.062462 9.399276 10.309629 2.696232 4.375026 4.879035 3.417699 3.771344 3.334524 2.267360 3.392950 6.302740 5.744914 5.807451 0.000000 4.710143 2.511901 7.055433 5.716769 0.992043 6.998241 10.787033 4.492056 5.873082 4.076545 5.082495 6.257704 3.871305 5.961137 2.674799 1.990024 6.663032 7.527162 8.651554 7.543870 9.645170 8.660098 9.644319 4.856911 4.702032 4.881129 6.832581 7.027234 4.418879 6.594565 6.594909 3.072995 2.452196 2.861131 7.162732 0.000000 7.635634 8.448136 7.921488 4.045892 8.152794 2.552760 4.645951 7.490130 7.027562 6.387723 5.048183 5.573668 8.208579 7.456849 6.806958 7.355939 2.665844 2.167850 1.094741 3.437052 2.180044 3.925795 3.439548 8.318147 6.535574 4.909087 5.740925 5.166333 9.260094 8.496150 6.899321 6.121948 7.738384 6.716895 8.832583 8.872624 0.000000 7.027128 6.853930 6.580272 2.416702 6.589064 4.025419 4.565232 5.612463 5.861643 4.185259 3.815778 4.657089 6.758119 6.987809 4.528366 5.827488 2.769446 2.175979 3.439497 1.093091 3.924512 2.171311 3.431715 5.987344 3.666298 4.464870 4.307345 5.139518 7.716145 7.963724 7.076516 3.840047 4.957500 5.874425 7.451121 6.867182 4.332363 0.000000 9.973351 10.503028 9.980329 5.829844 9.930444 4.960817 2.741456 9.519671 9.195123 8.250641 7.112205 7.693650 10.371039 9.814544 8.544433 9.296168 4.665391 3.448298 2.175193 3.928968 1.097490 3.458435 2.189916 10.221583 8.161711 7.143788 7.622196 7.414810 11.433262 10.854438 9.334889 7.695199 9.317697 8.794453 10.933965 10.552890 2.518495 5.022002 0.000000 9.522161 9.272858 8.956243 4.845461 8.695547 5.864501 2.587761 8.127756 8.342303 6.693435 6.301524 7.062390 9.269644 9.469777 6.869395 8.144040 4.730436 3.455622 3.924488 2.186378 3.444256 1.093558 2.167478 8.434807 6.108963 6.852307 6.612252 7.402551 10.226831 10.449542 9.474765 6.040353 7.175723 8.174687 9.855047 8.934258 5.019135 2.528888 4.348001 0.000000 11.543661 11.724658 11.256497 6.997797 10.996003 6.809811 0.989717 10.690058 10.570666 9.300998 8.441180 9.094235 11.684354 11.421456 9.495912 10.476852 6.161754 4.703385 3.934604 4.417728 2.541147 3.243169 1.986079 11.223076 8.973944 8.676061 8.814482 9.028002 12.727179 12.455137 11.103209 8.574889 10.059010 10.180877 12.219818 11.460617 4.675146 5.376971 2.385662 3.562331 0.000000 C16H18O7 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 0 304.1669999999998 AuxInfo=1/0/N:19,20,21,22,15,12,14,18,23,10,11,16,8,17,13,9,7,5,6,3,1,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,14.3,19.1/rA:41OOOOOO1OCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s8;s8;s4s10;s9s11;s1s2s8;s1s9;s10;s2s5s15;s4s6;s17;s18;s18;s19;s20;s7s21s22;s8;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s3;s5;s19;s20;s21;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5061158 0.1182872 0.1069627 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= 15225 NPrTT= 78352 LenC2= 12705 LenP2D= 40319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 254 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1145.25734483391 -1145.22574698886 0.031597845044 -1145.49983807479 -0.274091085932 -1145.51456231233 -0.014724237536 -1145.64921161579 -0.134649303463 -1145.65453791038 -0.005326294587 -1145.65528920071 -0.000751290331 -1145.65540828627 -0.000119085556 -1145.65541750544 -0.000009219178 -1145.65542745458 -0.000009949134 -1145.65542776310 -0.000000308523 -1145.65542787232 -0.000000109223 -1145.65542801753 -0.000000145210 -1145.65542803332 -0.000000015787 -1145.65542803404 -0.000000000722 -1145.65542803412 -0.000000000071 -1145.65542803409 0.000000000020 -1145.65542803 17 1.140440364476e+03 -6.629125003834e+03 2.369019367973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640286392. IVT= 236128 IEndB= 236128 NGot= 2818572288 MDV= 2187802845 LenX= 2187802845 LenY= 2187731648 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062456. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.52D+02 1.57D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.41D+02 3.23D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 5.43D-01 6.69D-02. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 2.20D-04 1.47D-03. 92 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.59D-08 1.40D-05. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.74D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.81D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 593 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.951 14.600 156.849 0.678 -17.910 159.415 429.719 30.680 253.284 -12.265 -54.963 335.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3576.800S Tue Sep 5 16:25:30 2017 -18.81265 -18.80699 -18.77843 -18.77622 -18.77335 -18.77281 -18.75894 -10.02961 -10.00508 -10.00210 -9.99032 -9.97862 -9.96554 -9.95389 -9.92965 -9.92711 -9.92673 -9.92608 -9.92584 -9.92254 -9.92026 -9.91032 -9.90373 -1.00721 -0.99146 -0.98859 -0.95661 -0.94345 -0.93039 -0.91329 -0.79658 -0.78534 -0.71161 -0.70904 -0.69816 -0.68857 -0.66872 -0.61822 -0.60110 -0.59146 -0.58273 -0.56105 -0.53491 -0.52200 -0.51559 -0.51008 -0.48878 -0.47477 -0.46708 -0.45713 -0.44080 -0.43143 -0.42868 -0.42233 -0.41141 -0.40794 -0.40039 -0.39958 -0.39435 -0.38920 -0.37714 -0.37110 -0.36613 -0.36544 -0.34714 -0.33907 -0.33723 -0.32958 -0.32787 -0.32076 -0.31380 -0.30872 -0.30197 -0.29868 -0.28999 -0.28730 -0.27375 -0.25763 -0.24900 -0.24539 -0.23702 -0.23022 -0.22685 -0.21705 -0.21509 -0.08519 -0.05480 0.00355 0.01758 0.01817 0.03011 0.04283 0.05657 0.06402 0.07622 0.08353 0.08757 0.08899 0.09175 0.10118 0.11224 0.12012 0.12203 0.12770 0.13048 0.13859 0.14075 0.14328 0.14666 0.15530 0.15939 0.16266 0.16839 0.16917 0.17739 0.18398 0.19059 0.19267 0.20394 0.20622 0.21234 0.21414 0.22023 0.22838 0.24672 0.25128 0.25838 0.25970 0.26788 0.27728 0.28586 0.29099 0.29910 0.30411 0.30649 0.31739 0.31948 0.32063 0.33436 0.33591 0.34124 0.34724 0.34739 0.35185 0.36211 0.36679 0.37196 0.37628 0.38055 0.38318 0.38771 0.39672 0.40277 0.40801 0.41263 0.41630 0.42254 0.43479 0.44314 0.45119 0.45688 0.45901 0.46975 0.47526 0.48696 0.48848 0.49751 0.50483 0.51157 0.52900 0.54453 0.54676 0.55290 0.57870 0.60583 0.61012 0.62017 0.63695 0.64672 0.65964 0.67508 0.67610 0.68359 0.69863 0.71359 0.72352 0.77124 0.78015 0.78892 0.80799 0.81749 0.82693 0.83670 0.84250 0.86385 0.86407 0.88568 0.89133 0.89801 0.90333 0.91260 0.91758 0.93116 0.94627 0.95249 0.96245 0.96859 0.99130 0.99904 1.00587 1.01295 1.02528 1.03342 1.04248 1.04468 1.06322 1.08418 1.10726 1.11318 1.12777 1.13540 1.14810 1.17810 1.18394 1.18567 1.21497 1.23660 1.24554 1.27880 1.32279 1.34974 1.37538 1.40850 1.44108 1.45637 1.56546 1.64262 1.69545 1.71159 1.72956 1.79349 1.81358 1.86533 22.26182 22.40237 22.46364 22.49244 22.51096 22.55351 22.56297 22.56494 22.61071 22.62415 22.65189 22.66813 22.68104 22.69200 22.69982 22.76110 41.49774 41.50189 41.51821 41.53645 41.55910 41.56660 41.57520 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.219985 -0.231915 -0.438241 -0.300088 -0.405861 -0.256646 -0.420654 -0.312167 0.242368 -0.146244 -0.035745 -0.552989 -0.065018 -0.400568 -0.478756 -0.073092 0.203710 0.212645 -0.315278 -0.319635 -0.381100 -0.334561 0.294935 0.262618 0.255816 0.275685 0.241085 0.268914 0.229300 0.187418 0.252707 0.235019 0.209830 0.259980 0.327334 0.344789 0.271081 0.268649 0.227639 0.256360 0.360659 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 O O O O O O O C C C C C C C C C C C C C C C C -0.219985 -0.231915 -0.110906 -0.300088 -0.061072 -0.256646 -0.059995 -0.049549 0.242368 0.109572 0.239940 -0.042989 0.164282 0.039557 -0.033907 0.186888 0.203710 0.212645 -0.044198 -0.050986 -0.153461 -0.078200 0.294935 0.00000 8.12809888e-01 -4.34842059e-01 -1.21963022e+00 2.67950808e+02 1.46004743e+01 1.56848919e+02 6.78016634e-01 -1.79096153e+01 1.59415098e+02 -7.3027 -4.4416 -0.0009 -0.0007 -0.0006 7.0627 18.6983 24.7701 44.4699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5909 24.5792 44.4303 60.6907 77.7417 91.5281 103.1588 117.7947 169.4548 189.8837 201.8161 248.7173 254.6154 268.0555 299.4810 302.2527 334.9452 343.0974 351.8743 368.4681 375.4288 399.0916 410.9883 413.7309 415.7891 446.7966 470.2380 501.5043 514.7913 530.7644 559.4000 586.6597 608.7595 616.9805 631.5442 639.0071 673.6721 740.4025 750.0173 758.1048 776.8446 813.0982 818.6583 819.7754 839.7801 848.6998 850.1352 896.9389 931.2920 942.2664 952.2303 966.0056 971.2645 981.3814 981.7182 998.8214 1002.8572 1027.5384 1035.4462 1054.4946 1077.3918 1080.2013 1086.8013 1102.9991 1112.7708 1121.5992 1145.3823 1145.9248 1157.8148 1172.8081 1183.2026 1218.5215 1223.8436 1234.1217 1244.9522 1256.9540 1260.7179 1272.1411 1280.4905 1288.9199 1291.8047 1308.2740 1311.1763 1324.7417 1330.3980 1344.7297 1356.9788 1358.6172 1373.8210 1390.5282 1399.8884 1430.9628 1451.0923 1461.1728 1479.1337 1501.6165 1585.2694 1615.6445 1626.8273 2920.3226 2981.7772 2986.0172 3006.8198 3023.9947 3042.1397 3051.4141 3055.9094 3078.2358 3090.8720 3105.9423 3121.4246 3163.2104 3164.4111 3184.9316 3541.5419 3546.1136 3577.4158 5.8208 5.7280 5.4536 5.9304 5.5152 4.1404 7.0754 6.5178 4.5620 4.2757 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