Gaussian 09 GINC-KIMIK2024 CBGUSER 000210849 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 686.9210100000005 0 1 AuxInfo=1/0/N:27,25,26,23,24,13,16,9,21,20,15,10,11,18,19,17,14,12,22,2,3,1,8,5,6,7,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:43IIIOO1OO1NCCC3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s8;s8;s1s11s12;s10;s4s13;s5s8;s2s11;s3s12;s4s17;s18s19;s6s7s10;s15;s15;s23;s24;s25s26;s9;s9;s10;s13;s13;s16;s16;s20;s20;s21;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26324.inp" -scrdir="/scratch/" chk=000210849.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 000210849 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 43 127 127 127 16 16 16 16 14 12 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 5 5 5 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 18 19 20 20 21 23 23 24 24 25 25 26 26 27 14 18 19 16 20 17 22 43 22 12 13 17 10 11 28 29 15 22 30 14 18 14 19 16 31 32 23 24 33 34 20 21 21 35 36 37 25 38 26 39 27 40 27 41 42 2.1185 2.1076 2.1058 1.4402 1.4335 1.2153 1.3733 0.9948 1.2075 1.4431 1.4895 1.4062 1.5433 1.5018 1.1182 1.1166 1.5134 1.5207 1.1293 1.4056 1.4042 1.4074 1.4049 1.5336 1.112 1.1177 1.403 1.402 1.1056 1.1043 1.5249 1.3939 1.394 1.1088 1.1107 1.0988 1.3965 1.0929 1.398 1.0905 1.399 1.089 1.3981 1.0887 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 22 12 12 13 10 10 10 11 11 28 9 9 9 15 15 22 9 9 14 8 8 14 8 8 8 16 16 31 1 1 11 10 10 23 4 4 4 13 13 33 5 5 8 2 2 11 3 3 12 4 4 4 17 17 35 18 18 19 6 6 7 15 15 25 15 15 26 23 23 27 24 24 27 25 25 26 4 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 43 13 17 17 11 28 29 28 29 29 15 22 30 22 30 30 14 18 18 14 19 19 16 31 32 31 32 32 11 12 12 23 24 24 13 33 34 33 34 34 8 20 20 11 21 21 12 21 21 17 35 36 35 36 36 19 37 37 7 10 10 25 38 38 26 39 39 27 40 40 27 41 41 26 42 42 113.2537 113.0576 116.8706 120.4517 122.4758 111.6186 109.3085 110.355 110.411 111.5224 103.3039 111.1311 109.7231 109.1594 109.6285 109.2444 107.89 121.2062 121.1739 117.6198 120.0681 120.7069 119.2238 108.7591 110.0863 109.0062 110.9687 110.1764 107.8216 119.616 119.0042 121.3796 120.6716 119.4576 119.8664 108.4975 102.4494 110.1442 112.3208 112.6664 110.2613 120.9761 121.8289 117.0987 122.3587 115.7005 121.9407 123.1896 116.5782 120.2309 115.8421 108.9342 102.5882 109.0876 110.5249 109.6225 119.5967 120.3227 120.0804 120.2992 109.0166 130.6784 119.9752 119.8307 120.1829 119.8851 120.3177 119.7972 120.1622 119.8038 120.0335 120.2278 119.7771 119.9948 119.8814 120.0368 120.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 16 16 16 43 43 13 13 17 17 12 12 12 17 17 17 12 12 13 13 11 11 11 28 28 28 29 29 29 10 10 28 28 29 29 9 9 22 22 30 30 9 9 15 15 30 30 9 9 18 18 9 9 14 14 8 8 19 19 8 8 14 14 8 8 8 31 31 31 32 32 32 10 10 24 24 10 10 23 23 5 5 5 8 8 8 2 2 11 11 3 3 12 12 15 15 38 38 15 15 39 39 23 23 40 40 24 24 41 41 4 4 4 4 4 4 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 16 16 16 20 20 20 22 22 12 12 12 12 13 13 13 13 13 13 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 22 22 22 22 22 22 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 16 16 16 16 16 23 23 23 23 24 24 24 24 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 13 33 34 17 35 36 7 10 14 19 14 19 16 31 32 16 31 32 5 20 5 20 15 22 30 15 22 30 15 22 30 14 18 14 18 14 18 23 24 23 24 23 24 6 7 6 7 6 7 1 12 1 12 2 21 2 21 1 11 1 11 3 21 3 21 4 33 34 4 33 34 4 33 34 25 38 25 38 26 39 26 39 4 35 36 4 35 36 19 37 19 37 18 37 18 37 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 42 -65.3655 175.6886 58.3834 42.2514 -81.1347 162.7371 2.9342 -177.8487 -94.642 84.9686 90.3945 -89.9948 154.173 32.3967 -85.678 -30.9739 -152.7502 89.1751 0.2544 -176.2416 -174.4192 9.0848 143.254 -95.3372 22.6992 20.8185 142.2273 -99.7362 -92.1395 29.2693 147.3057 -84.9707 95.0549 36.8303 -143.144 151.0782 -28.8962 67.5515 -111.6888 -53.9126 126.847 -171.9439 8.8158 116.5307 -64.3608 -121.1623 57.9463 -2.2914 176.8171 -0.7568 179.0663 179.2185 -0.9585 0.5217 -179.372 -179.4536 0.6527 0.4403 -179.3838 -179.1761 0.9998 0.1057 179.6772 179.7196 -0.7089 57.2457 169.7705 -64.9798 178.483 -68.9922 56.2575 -62.1756 50.3492 175.5989 -178.8277 2.3841 0.4095 -178.3786 178.8171 -1.2491 -0.4294 179.5043 170.6037 -66.0905 54.5066 -12.9323 110.3735 -129.0295 179.7094 -0.4856 -0.3903 179.4147 -179.9905 0.204 0.4105 -179.395 -0.0578 -179.8091 178.7261 -1.0253 0.0982 179.8811 -179.8359 -0.053 -0.274 -179.9812 179.4768 -0.2304 0.2538 179.9608 -179.5286 0.1784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 18336 NPrTT= 91948 LenC2= 15675 LenP2D= 48524. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 3.86D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00112 0.00310 0.00574 0.00697 0.01026 0.01153 0.01450 0.01472 0.01547 0.01576 0.01752 0.01946 0.02012 0.02028 0.02072 0.02092 0.02097 0.02107 0.02110 0.02113 0.02116 0.02121 0.02169 0.02177 0.02401 0.02578 0.02914 0.03487 0.03979 0.04203 0.04429 0.05050 0.05187 0.05382 0.05423 0.05614 0.06271 0.06305 0.06461 0.07569 0.09024 0.09359 0.09657 0.11408 0.11945 0.12169 0.12874 0.13412 0.13460 0.13847 0.14107 0.15225 0.15719 0.15995 0.15999 0.16000 0.16004 0.16010 0.16120 0.18455 0.19295 0.19727 0.21982 0.21998 0.22237 0.22807 0.23471 0.23716 0.24274 0.24421 0.24682 0.24870 0.25010 0.25030 0.25134 0.25164 0.25408 0.28016 0.28316 0.29406 0.29797 0.30273 0.31097 0.31395 0.31789 0.31802 0.31912 0.32211 0.32369 0.32567 0.32745 0.32982 0.33131 0.33328 0.33821 0.34484 0.34798 0.34927 0.34967 0.35017 0.35903 0.37203 0.39030 0.39103 0.40476 0.41677 0.41698 0.42649 0.43549 0.45104 0.45368 0.45804 0.45899 0.46047 0.46350 0.47618 0.48625 0.49677 0.50187 0.54138 0.88552 0.99749 RFO step: Lambda=-9.32641596D-09. 1 2 3 0.00234698 0.00000203 0.00000000 0.00000104 0.00000004 0.00000004 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 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 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 4.09105 4.08007 4.05033 2.77405 2.77164 2.38788 2.63985 1.88297 2.36364 2.71860 2.81782 2.64196 2.96549 2.87493 2.08917 2.08373 2.90217 2.88576 2.08069 2.69814 2.69742 2.68593 2.67904 2.89749 2.09074 2.09172 2.68144 2.67752 2.08190 2.10010 2.90000 2.66758 2.65788 2.10151 2.08104 2.06174 2.66807 2.07131 2.67083 2.07259 2.67338 2.07069 2.67118 2.07065 2.07063 1.91528 1.91353 2.05421 2.06840 2.15813 1.99562 1.86131 1.88936 1.91556 1.92105 1.87653 1.92419 1.94183 1.91256 1.91869 1.89559 1.86965 2.12663 2.14328 2.01318 2.11927 2.10881 2.05496 1.92452 1.89257 1.91218 1.91673 1.92010 1.89731 2.09773 2.02525 2.15967 2.11426 2.08903 2.07965 1.91582 1.85025 1.92532 1.92697 1.93405 1.90972 2.13933 2.10056 2.04273 2.14121 2.00279 2.13838 2.10822 2.06605 2.10890 2.02471 1.93042 1.85719 1.87046 1.88429 1.89306 2.08833 2.09894 2.09589 2.13511 1.93738 2.21050 2.09936 2.08831 2.09522 2.10361 2.08615 2.09342 2.10004 2.08933 2.09380 2.09594 2.09108 2.09616 2.08776 2.09789 2.09752 -1.15996 3.04192 0.97611 0.80977 -1.32475 2.90576 -0.00300 3.11915 -1.59003 1.53259 1.62380 -1.53676 2.84555 0.74642 -1.32189 -0.37230 -2.47144 1.74344 -0.07500 3.10249 -3.13975 0.03774 2.95593 -1.19382 0.87048 0.83545 2.96889 -1.24999 -1.17917 0.95427 3.01857 -1.27199 1.88537 0.81836 -2.30746 2.88034 -0.24549 1.16042 -1.95718 -0.98661 2.17898 -3.02706 0.13853 2.27091 -0.89116 -1.87566 1.24546 0.18093 -2.98113 -0.09253 3.08553 3.03440 -0.07073 0.10718 -3.07989 -3.01959 0.07653 0.03328 3.13980 -3.08990 0.01661 0.04965 -3.08686 -3.11024 0.03644 0.92463 2.95821 -1.20625 3.00916 -1.24044 0.87829 -1.18639 0.84720 2.96592 -3.11260 0.05469 0.00513 -3.11077 3.11271 -0.03282 -0.00537 3.13228 2.92733 -1.18997 0.84605 -0.24932 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0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00006 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00007 0.00002 0.00000 0.00001 -0.00003 0.00009 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00014 0.00003 -0.00007 -0.00006 -0.00003 0.00020 -0.00004 0.00016 -0.00037 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00006 0.00002 -0.00001 0.00001 0.00000 -0.00010 0.00012 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00002 -0.00005 0.00010 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00004 0.00002 0.00006 -0.00008 0.00000 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0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 4.09105 4.08007 4.05035 2.77402 2.77162 2.38788 2.63991 1.88297 2.36361 2.71863 2.81781 2.64197 2.96542 2.87495 2.08917 2.08374 2.90214 2.88585 2.08070 2.69816 2.69742 2.68593 2.67902 2.89752 2.09073 2.09172 2.68146 2.67750 2.08190 2.10010 2.90000 2.66758 2.65789 2.10154 2.08103 2.06174 2.66806 2.07132 2.67084 2.07258 2.67338 2.07069 2.67118 2.07065 2.07063 1.91527 1.91350 2.05419 2.06838 2.15816 1.99562 1.86145 1.88939 1.91548 1.92099 1.87650 1.92440 1.94179 1.91272 1.91833 1.89561 1.86968 2.12665 2.14327 2.01317 2.11920 2.10886 2.05497 1.92454 1.89259 1.91219 1.91673 1.92004 1.89733 2.09773 2.02526 2.15967 2.11416 2.08915 2.07963 1.91579 1.85027 1.92534 1.92696 1.93406 1.90971 2.13933 2.10061 2.04269 2.14119 2.00279 2.13840 2.10823 2.06604 2.10890 2.02464 1.93041 1.85721 1.87040 1.88439 1.89308 2.08832 2.09895 2.09589 2.13515 1.93737 2.21047 2.09938 2.08838 2.09514 2.10361 2.08614 2.09343 2.10003 2.08934 2.09380 2.09594 2.09107 2.09616 2.08776 2.09788 2.09753 -1.16002 3.04188 0.97606 0.81019 -1.32420 2.90627 -0.00304 3.11882 -1.59032 1.53220 1.62368 -1.53699 2.84557 0.74642 -1.32193 -0.37246 -2.47162 1.74322 -0.07480 3.10280 -3.13937 0.03823 2.95429 -1.19581 0.86859 0.83380 2.96689 -1.25189 -1.18087 0.95222 3.01662 -1.27189 1.88553 0.81859 -2.30718 2.88045 -0.24532 1.15879 -1.95910 -0.98807 2.17723 -3.02836 0.13694 2.27243 -0.88995 -1.87416 1.24665 0.18227 -2.98010 -0.09257 3.08557 3.03431 -0.07074 0.10717 -3.07989 -3.01955 0.07657 0.03323 3.13966 -3.08986 0.01658 0.04986 -3.08671 -3.11013 0.03649 0.92453 2.95812 -1.20636 3.00910 -1.24050 0.87821 -1.18647 0.84712 2.96583 -3.11283 0.05446 0.00518 -3.11071 3.11294 -0.03253 -0.00541 3.13229 2.92683 -1.19057 0.84551 -0.24991 1.91587 -2.33124 3.07044 -0.06390 -0.02901 3.11984 3.11578 -0.03305 -0.03072 3.10364 -0.00079 -3.13632 3.11500 -0.02052 0.00124 3.13810 -3.13645 0.00041 -0.00343 -3.13945 3.13209 -0.00393 0.00320 3.13922 -3.13364 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.010775 0.002347 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.409083e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 18 19 20 20 21 23 23 24 24 25 25 26 26 27 14 18 19 16 20 17 22 43 22 12 13 17 10 11 28 29 15 22 30 14 18 14 19 16 31 32 23 24 33 34 20 21 21 35 36 37 25 38 26 39 27 40 27 41 42 2.1649 2.1591 2.1433 1.468 1.4667 1.2636 1.397 0.9964 1.2508 1.4386 1.4911 1.3981 1.5693 1.5213 1.1055 1.1027 1.5358 1.5271 1.1011 1.4278 1.4274 1.4213 1.4177 1.5333 1.1064 1.1069 1.419 1.4169 1.1017 1.1113 1.5346 1.4116 1.4065 1.1121 1.1012 1.091 1.4119 1.0961 1.4133 1.0968 1.4147 1.0958 1.4135 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 22 12 12 13 10 10 10 11 11 28 9 9 9 15 15 22 9 9 14 8 8 14 8 8 8 16 16 31 1 1 11 10 10 23 4 4 4 13 13 33 5 5 8 2 2 11 3 3 12 4 4 4 17 17 35 18 18 19 6 6 7 15 15 25 15 15 26 23 23 27 24 24 27 25 25 26 4 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 20 43 13 17 17 11 28 29 28 29 29 15 22 30 22 30 30 14 18 18 14 19 19 16 31 32 31 32 32 11 12 12 23 24 24 13 33 34 33 34 34 8 20 20 11 21 21 12 21 21 17 35 36 35 36 36 19 37 37 7 10 10 25 38 38 26 39 39 27 40 40 27 41 41 26 42 42 109.7372 109.6372 117.6976 118.5107 123.6519 114.3408 106.6451 108.2523 109.7533 110.068 107.5171 110.248 111.2589 109.5817 109.933 108.6091 107.1232 121.8467 122.801 115.3467 121.4252 120.8257 117.7406 110.2669 108.4364 109.56 109.8203 110.0138 108.7078 120.1913 116.0383 123.7399 121.1382 119.6928 119.155 109.7684 106.0117 110.3128 110.4074 110.813 109.4187 122.5746 120.3534 117.0399 122.6821 114.7512 122.5204 120.7921 118.376 120.8313 116.0076 110.6048 106.409 107.1692 107.962 108.4643 119.6525 120.2605 120.0858 122.333 111.0037 126.6526 120.2846 119.6516 120.0474 120.5279 119.5277 119.944 120.3235 119.7097 119.966 120.0883 119.8101 120.101 119.6197 120.2003 120.1792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 16 16 16 43 43 13 13 17 17 12 12 12 17 17 17 12 12 13 13 11 11 11 28 28 28 29 29 29 10 10 28 28 29 29 9 9 22 22 30 30 9 9 15 15 30 30 9 9 18 18 9 9 14 14 8 8 19 19 8 8 14 14 8 8 8 31 31 31 32 32 32 10 10 24 24 10 10 23 23 5 5 5 8 8 8 2 2 11 11 3 3 12 12 15 15 38 38 15 15 39 39 23 23 40 40 24 24 41 4 4 4 4 4 4 6 6 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 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 16 16 16 20 20 20 22 22 12 12 12 12 13 13 13 13 13 13 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 22 22 22 22 22 22 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 16 16 16 16 16 23 23 23 23 24 24 24 24 20 20 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 13 33 34 17 35 36 7 10 14 19 14 19 16 31 32 16 31 32 5 20 5 20 15 22 30 15 22 30 15 22 30 14 18 14 18 14 18 23 24 23 24 23 24 6 7 6 7 6 7 1 12 1 12 2 21 2 21 1 11 1 11 3 21 3 21 4 33 34 4 33 34 4 33 34 25 38 25 38 26 39 26 39 4 35 36 4 35 36 19 37 19 37 18 37 18 37 27 40 27 40 27 41 27 41 26 42 26 42 25 42 25 -66.4609 174.2893 55.9268 46.3964 -75.9026 166.4878 -0.1721 178.714 -91.102 87.8111 93.0368 -88.0501 163.038 42.7665 -75.7389 -21.3314 -141.6029 99.8916 -4.2973 177.7594 -179.8946 2.1621 169.3621 -68.4008 49.875 47.8677 170.1048 -71.6194 -67.5616 54.6755 172.9513 -72.8796 108.0239 46.8887 -132.2078 165.0312 -14.0653 66.487 -112.1384 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686.9210100000005 AuxInfo=1/0/N:27,25,26,23,24,13,16,9,21,20,15,10,11,18,19,17,14,12,22,2,3,1,8,5,6,7,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:43IIIOO1OO1NCCC3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s8;s8;s1s11s12;s10;s4s13;s5s8;s2s11;s3s12;s4s17;s18s19;s6s7s10;s15;s15;s23;s24;s25s26;s9;s9;s10;s13;s13;s16;s16;s20;s20;s21;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.140597 0.000000 6.136607 5.916493 0.000000 4.987798 9.135445 5.012394 0.000000 4.001924 6.856801 4.076702 3.625826 0.000000 5.647271 3.737308 7.306602 9.239590 6.094707 0.000000 6.113941 3.537203 8.484834 10.372643 7.688166 2.239954 0.000000 3.214847 6.337606 3.335640 2.805173 2.283267 6.675317 7.721081 0.000000 3.278371 3.346529 6.430188 7.589173 5.595828 3.417095 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0.000000 3.203553 6.417730 3.308898 2.832239 2.335287 6.133586 7.041681 0.000000 3.372403 3.463434 6.536810 7.764728 5.618632 3.611173 3.063042 5.069736 0.000000 3.649572 4.427405 7.273375 8.176011 5.561304 2.410950 2.485334 5.619562 1.569268 0.000000 3.135957 3.166615 5.017209 6.624831 4.540967 3.877986 3.684766 3.823577 1.521350 2.597134 0.000000 3.067311 4.982347 3.116859 4.259548 2.773615 5.210423 5.793372 1.438623 3.903517 4.608237 2.512593 0.000000 3.725352 7.168438 3.833028 2.455280 3.708799 7.462196 8.181996 1.491125 5.855064 6.622198 4.679854 2.507441 0.000000 2.164890 4.459950 4.437650 5.240000 3.469775 4.396035 4.832229 2.494402 2.577867 3.321079 1.427796 1.421334 3.395364 0.000000 4.439031 5.404799 8.760347 9.343192 6.911275 3.380082 3.160736 6.912864 2.547411 1.535760 3.919706 5.988988 7.787520 4.623530 0.000000 4.271205 8.622352 4.960316 1.467962 4.099057 8.323880 9.315248 2.481602 6.983293 7.561515 5.943804 3.799649 1.533284 4.563365 8.625147 0.000000 3.758706 7.245906 3.735254 2.545608 1.263610 6.057290 7.371163 1.398063 5.799641 6.007635 4.643072 2.438090 2.547249 3.353151 7.310819 2.850935 0.000000 4.443794 2.159080 4.409408 7.080362 4.963364 4.392498 3.814603 4.269793 2.589368 3.632808 1.427415 2.831719 5.110785 2.412691 4.968257 6.525725 5.110628 0.000000 4.407167 4.380443 2.143342 5.028670 3.446675 5.533487 5.805312 2.483884 4.395618 5.208524 2.875119 1.417687 3.357309 2.430201 6.666772 4.752561 3.303350 2.436273 0.000000 4.675052 8.741173 4.632817 1.466686 2.431376 7.409583 8.850627 2.502069 7.181352 7.354374 6.087070 3.829023 2.925129 4.728382 8.559320 2.400056 1.534615 6.595971 4.661551 0.000000 4.962089 3.034206 3.072056 6.418744 4.518655 5.188391 4.940979 3.772811 3.892723 4.823350 2.489314 2.455995 4.594452 2.800929 6.247374 6.046645 4.584082 1.411621 1.406491 6.011184 0.000000 4.868304 4.105512 7.287014 8.827459 5.759459 1.396950 1.250786 6.213963 2.555848 1.527079 3.171264 5.096728 7.394225 4.064378 2.507908 8.406734 6.446323 3.693138 5.368637 7.873903 4.780739 0.000000 5.670656 5.325464 9.586702 10.574368 8.131196 4.170397 3.164780 8.033719 3.182245 2.574046 4.653201 6.978208 8.860122 5.620285 1.418956 9.804966 8.532155 5.452152 7.474878 9.838447 6.825236 3.065540 0.000000 4.385744 6.731381 9.485242 9.369130 7.161174 4.129843 4.460902 7.224754 3.575017 2.553793 4.824848 6.541409 8.025046 5.189063 1.416880 8.637094 7.507945 6.046805 7.437881 8.581021 7.237708 3.633580 2.445384 0.000000 6.628831 6.590296 10.947374 11.677981 9.361827 5.374158 4.458853 9.238607 4.465133 3.869694 5.971641 8.254387 9.986670 6.863619 2.455088 10.848231 9.731558 6.813185 8.822586 10.967616 8.197109 4.396971 1.411882 2.821295 0.000000 5.572131 7.772136 10.860573 10.601118 8.535255 5.345270 5.457721 8.546706 4.755393 3.859158 6.108535 7.890763 9.255876 6.517535 2.457540 9.807489 8.849617 7.299680 8.793284 9.857586 8.545492 4.812712 2.826169 1.413343 2.444604 0.000000 6.591463 7.714678 11.531815 11.694721 9.545478 5.877301 5.461116 9.470823 5.121505 4.377079 6.599633 8.660508 10.168897 7.254344 2.841711 10.853617 9.877475 7.633507 9.415648 10.981200 8.972114 5.125935 2.451865 2.449232 1.414691 1.413529 0.000000 2.973337 4.287837 7.019036 7.700826 5.997097 4.459760 4.045190 5.170491 1.105542 2.163035 2.161852 4.186579 5.731282 2.800461 2.644692 6.758360 5.994966 3.364399 4.894982 7.249029 4.574525 3.474074 3.322299 3.349107 4.381528 4.404266 4.839253 0.000000 4.438464 2.798531 7.000704 8.695907 6.526685 4.021665 2.769252 5.942234 1.102664 2.182289 2.163705 4.669787 6.678746 3.465504 2.829202 7.899387 6.732157 2.691885 4.897176 8.152147 4.099981 2.736999 2.943288 4.071010 4.218344 5.071930 5.135065 1.780991 0.000000 2.966160 5.174696 7.009530 7.398446 4.767207 2.374868 3.308789 5.016841 2.198431 1.101054 2.779393 4.221133 6.078553 3.007516 2.156405 6.860821 5.236362 3.966696 5.034613 6.500724 4.945044 2.129411 3.457009 2.600474 4.610514 4.011671 4.835820 2.567094 3.089336 0.000000 3.278851 6.838881 4.489240 3.409675 4.396252 7.432305 7.938987 2.119192 5.337654 6.249660 4.317399 2.657018 1.106371 3.135853 7.290357 2.173799 3.348545 4.879344 3.600130 3.858623 4.609560 7.181251 8.296472 7.518833 9.357162 8.677124 9.532198 5.052470 6.127189 5.801755 0.000000 4.715176 7.236965 3.255373 2.777386 4.242713 8.081307 8.652666 2.133967 6.440129 7.325720 5.140151 2.908377 1.106888 4.011298 8.557785 2.176663 3.132103 5.283612 3.295685 3.450671 4.526321 7.978726 9.548901 8.915827 10.721926 10.164147 11.005385 6.398256 7.151212 6.875611 1.798566 0.000000 5.106706 9.298369 5.510728 2.064176 5.165303 9.354074 10.232525 3.433248 7.773212 8.465803 6.744864 4.656066 2.177779 5.419482 9.480804 1.101695 3.906438 7.268140 5.488551 3.328141 6.749200 9.362870 10.615671 9.481299 11.622176 10.598062 11.618075 7.469203 8.640722 7.815397 2.590009 2.449215 0.000000 3.699952 8.811717 5.768133 2.126642 4.184659 8.060042 9.154572 2.824197 6.752572 7.196445 5.910835 4.057990 2.190185 4.510696 8.126811 1.111325 3.059352 6.712729 5.230899 2.626397 6.448104 8.160396 9.360376 7.978268 10.316813 9.083586 10.196490 6.423446 7.736325 6.422625 2.467178 3.100088 1.806346 0.000000 4.505337 9.236876 5.647983 2.129761 2.777383 7.378544 8.981549 3.133488 7.297991 7.301514 6.388752 4.391947 3.558913 5.017135 8.377093 2.798637 2.144601 7.091773 5.411901 1.112073 6.692370 7.910298 9.720003 8.222451 10.762674 9.434460 10.639797 7.284655 8.332870 6.352052 4.306450 4.286558 3.718586 2.571887 0.000000 5.651078 9.238042 4.661378 2.067958 2.661925 7.801757 9.328493 3.277817 7.935637 8.039275 6.778952 4.483328 3.788079 5.497053 9.304566 3.321514 2.147116 7.139372 5.074120 1.101241 6.416742 8.389922 10.574471 9.373139 11.742868 10.676096 11.793928 8.110922 8.871839 7.189699 4.803597 4.086872 4.115610 3.672392 1.795877 0.000000 6.052139 3.042209 3.118007 7.130195 5.294877 5.851021 5.396757 4.650061 4.763557 5.683508 3.471452 3.442715 5.391288 3.891838 7.082498 6.850635 5.397909 2.176060 2.169573 6.769668 1.091025 5.443502 7.527212 8.158656 8.901339 9.443071 9.776560 5.497242 4.784018 5.894684 5.466881 5.139600 7.487661 7.354655 7.534421 7.057073 0.000000 6.084186 4.507243 9.286667 10.774501 8.236052 4.153518 2.566135 8.104965 3.108954 2.779708 4.469519 6.918290 8.958099 5.637467 2.180308 10.032658 8.663206 4.998663 7.209711 10.053095 6.382666 2.881736 1.096091 3.438755 2.178210 3.922024 3.444305 3.495513 2.535527 3.827080 8.418967 9.540862 10.836489 9.701427 10.049778 10.740964 6.961094 0.000000 3.735908 7.096332 9.092998 8.557380 6.437970 4.090096 4.918129 6.605899 3.783444 2.744807 4.773376 6.104331 7.417162 4.837719 2.177658 7.886736 6.766321 6.086973 7.133942 7.734211 7.137836 3.886220 3.439027 1.096767 3.918049 2.178973 3.442340 3.527007 4.518267 2.329015 6.987682 8.370047 8.757571 7.167124 7.292310 8.527403 8.121480 4.344485 0.000000 7.605591 6.853101 11.649336 12.631240 10.296631 6.140656 4.910756 10.125070 5.196575 4.746579 6.689618 9.069747 10.852024 7.696477 3.445452 11.778602 10.670743 7.383614 9.531655 11.945246 8.786811 5.095324 2.174305 3.917036 1.095764 3.438458 2.179593 5.157796 4.749140 5.581998 10.194546 11.534441 12.528149 11.286098 11.783441 12.712013 9.402658 2.503857 5.013777 0.000000 5.906877 8.781428 11.501356 10.808915 8.926086 6.094345 6.458548 8.977154 5.633840 4.729585 6.903598 8.472189 9.628614 7.139036 3.447421 10.022882 9.202180 8.166338 9.480856 10.076466 9.355994 5.723156 3.921889 2.176682 3.439536 1.095740 2.179977 5.189981 6.052506 4.686160 9.059435 10.595786 10.790477 9.208026 9.544887 10.909494 10.297180 5.017691 2.505521 4.346728 0.000000 7.545066 8.689942 12.609128 12.655998 10.590139 6.911153 6.463627 10.496776 6.177360 5.472781 7.664507 9.716903 11.145681 8.306435 3.937440 11.784437 10.904095 8.691304 10.489135 11.965029 10.040285 6.187959 3.444683 3.442944 2.182081 2.180807 1.095731 5.837201 6.145472 5.909724 10.475570 11.996407 12.518211 11.087178 11.581210 12.793517 10.835650 4.349207 4.348315 2.513193 2.513903 0.000000 6.005351 5.278073 7.508207 9.163235 5.650773 0.996427 2.403701 6.780309 4.375677 3.283721 4.553395 5.824987 8.156276 5.149339 4.166466 9.051836 6.638635 4.808818 5.951299 7.997473 5.502097 1.969748 4.742128 4.979315 5.911062 6.105243 6.512336 5.305605 4.620822 3.363459 8.192834 8.696827 10.089547 8.856381 8.023185 8.281065 6.009725 4.572525 5.010959 6.564965 6.872556 7.508263 0.000000 0.1157951 0.0681062 0.0474551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 300 300 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18336 NPrTT= 91948 LenC2= 15508 LenP2D= 47864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 4.29D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1121.70462197645 -1121.21189034717 0.492731629278 -1121.81355631143 -0.601665964258 -1121.97796946610 -0.164413154668 -1122.07555187471 -0.097582408611 -1122.11161899812 -0.036067123417 -1122.11689110969 -0.005272111565 -1122.11775944014 -0.000868330448 -1122.11785372709 -0.000094286955 -1122.11786191774 -0.000008190652 -1122.11786339755 -0.000001479808 -1122.11786367272 -0.000000275169 -1122.11786370289 -0.000000030166 -1122.11786371221 -0.000000009324 -1122.11786371405 -0.000000001842 -1122.11786371417 -0.000000000115 -1122.11786371411 0.000000000054 -1122.11786371416 -0.000000000049 -1122.11786371 18 1.094069932427e+03 -7.195238711656e+03 2.683139998149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 301371 IEndB= 301371 NGot= 939524096 MDV= 939332696 LenX= 939332696 LenY= 939239230 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. 1.19561743e-01 3.53724958e-01 -1.07740624e+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 53 53 53 8 8 8 8 7 6 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 0.002147434 0.010367453 -0.000579530 -0.007294343 -0.013425922 -0.003466021 0.011758461 0.000188222 0.003123739 0.020238124 0.004621492 -0.002837014 -0.032846499 -0.020113924 0.059583383 0.016551729 -0.002518557 0.025980547 -0.049133299 -0.026722865 -0.039681674 0.004005826 0.001616442 -0.010779352 -0.005055026 0.002253737 -0.025996003 0.004601417 0.006498644 0.013177702 -0.014725215 -0.000205628 -0.008985758 0.015757601 0.014728056 0.007426967 0.002557305 -0.000904737 -0.005634256 0.002904520 -0.001981394 0.001327804 0.003557248 -0.004292312 0.004241654 0.007423536 -0.001197078 -0.009767202 0.019919941 0.011955932 -0.048778597 0.003161648 -0.003204572 0.001226034 -0.000634020 -0.001415321 0.000479570 0.009123864 0.001522242 0.008563026 0.005240760 -0.016859453 0.000945475 0.036151975 0.022925670 0.030751141 -0.002081960 -0.007816161 -0.006090255 0.003519621 0.001767500 0.004612334 -0.007556101 -0.001076955 -0.006231117 0.001514376 0.009180117 0.004805566 -0.007053588 0.007949857 -0.001690994 0.002305295 -0.004422907 0.008257309 0.003625023 0.002459837 0.006134567 -0.011613081 -0.004941929 -0.011043144 0.000105205 0.000752739 0.004632624 -0.003406738 0.005535052 -0.000847674 -0.006306651 -0.002303224 -0.004413350 -0.005473151 0.000080348 -0.002812301 -0.004434680 -0.001662103 0.004849417 -0.010404060 -0.000651698 0.002763884 -0.001116922 0.004537468 -0.000689586 -0.000420720 -0.001165450 -0.000551561 0.002608223 -0.000728329 0.002257198 -0.003673575 -0.000495088 -0.002655903 0.000615947 0.004378518 0.002321107 -0.003288832 0.003945998 -0.000555863 -0.002876620 0.000840282 -0.003373893 0.059583383 0.012859555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.14079350006 -1122.14081180966 -0.000018309598 -1122.14081163649 0.000000173175 -1122.14081189694 -0.000000260457 -1122.14081191850 -0.000000021554 -1122.14081192520 -0.000000006706 -1122.14081192578 -0.000000000578 -1122.14081192583 -0.000000000052 -1122.14081192581 0.000000000028 -1122.14081193 9 1.092925359475e+03 -7.131936890396e+03 2.652210717078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 301371 IEndB= 301371 NGot= 939524096 MDV= 939332696 LenX= 939332696 LenY= 939239230 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 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 V V V V V V -18.814766 -18.782144 -18.771126 -18.743681 -14.057144 -10.041423 -10.012535 -9.988349 -9.987114 -9.983400 -9.982907 -9.965803 -9.963312 -9.960879 -9.958180 -9.946672 -9.938291 -9.927553 -9.927071 -9.912544 -9.912244 -9.911818 -9.911327 -9.908312 -1.021245 -0.970189 -0.948700 -0.941159 -0.884812 -0.824514 -0.789891 -0.759458 -0.735479 -0.728826 -0.713125 -0.680277 -0.678010 -0.667879 -0.658858 -0.652887 -0.636376 -0.620327 -0.605631 -0.569401 -0.564206 -0.555728 -0.551890 -0.524471 -0.508855 -0.485989 -0.479609 -0.471523 -0.467579 -0.451770 -0.441516 -0.430777 -0.426017 -0.417759 -0.416786 -0.407503 -0.400079 -0.398887 -0.398100 -0.392978 -0.384764 -0.380164 -0.376074 -0.366597 -0.363419 -0.356791 -0.352616 -0.346023 -0.336602 -0.335109 -0.330417 -0.324687 -0.323151 -0.306761 -0.305510 -0.294653 -0.290341 -0.288793 -0.279326 -0.257983 -0.252134 -0.249430 -0.246750 -0.238467 -0.237015 -0.231444 -0.231316 -0.226666 -0.225097 -0.224635 -0.203858 -0.112686 -0.080998 -0.079074 -0.071176 -0.068917 -0.062541 -0.043823 -0.037739 -0.035943 0.015093 0.018385 0.022726 0.026534 0.032161 0.038292 0.042077 0.042974 0.046802 0.051121 0.053957 0.062204 0.085850 0.090510 0.098850 0.108795 0.112242 0.116068 0.120565 0.123578 0.126125 0.127340 0.132509 0.135397 0.137997 0.145446 0.151304 0.157801 0.163923 0.164473 0.167781 0.172395 0.176431 0.188319 0.190006 0.196348 0.200680 0.204186 0.209474 0.218115 0.219869 0.225199 0.228303 0.232487 0.246493 0.256261 0.260771 0.267078 0.272611 0.279181 0.282699 0.285931 0.293216 0.295744 0.304135 0.310075 0.314122 0.320274 0.328530 0.329963 0.332769 0.336995 0.340772 0.345809 0.349132 0.353903 0.355598 0.362024 0.365316 0.373366 0.376501 0.379125 0.386228 0.389797 0.396875 0.403593 0.405533 0.409456 0.416988 0.421770 0.429543 0.430145 0.437357 0.439787 0.447390 0.455707 0.457435 0.461481 0.465303 0.476682 0.481483 0.489760 0.496544 0.499091 0.508934 0.522845 0.529616 0.539136 0.551830 0.570727 0.580602 0.600980 0.607203 0.616232 0.617912 0.626558 0.638787 0.648552 0.653016 0.662731 0.674955 0.685564 0.691885 0.720105 0.732591 0.740195 0.755689 0.764063 0.776720 0.782580 0.800830 0.806455 0.823492 0.825788 0.839662 0.841496 0.854791 0.863867 0.872908 0.884163 0.904993 0.908906 0.913384 0.916647 0.936390 0.954294 0.964987 0.968582 0.985526 0.987833 0.997576 1.007801 1.017888 1.026758 1.040473 1.047414 1.059526 1.068862 1.090269 1.094566 1.103444 1.113899 1.124337 1.133179 1.143825 1.169088 1.187570 1.210533 1.236791 1.254452 1.280409 1.292424 1.316369 1.337573 1.363507 1.369466 1.386831 1.453345 1.508195 1.536861 1.630365 1.668728 1.726547 1.729328 13.207858 13.838018 14.250836 22.257649 22.333746 22.421251 22.452240 22.489323 22.530724 22.549679 22.553557 22.556124 22.571583 22.607640 22.630750 22.648825 22.665256 22.671160 22.680192 22.698083 22.775994 22.786254 31.539714 41.457531 41.503692 41.546095 41.564525 29.115784 29.118000 29.116755 29.117170 22.045252 15.956672 15.957200 15.955381 15.955588 15.956564 15.955869 15.958161 15.955124 15.956811 15.957544 15.953551 15.955539 15.955761 15.955231 15.955158 15.955104 15.956125 15.955848 15.954272 2.512249 2.292136 2.552552 2.853607 2.078312 1.534879 1.473913 1.452120 1.441155 1.457234 1.631783 1.561982 1.299561 1.222176 0.704581 1.278187 1.356414 1.448959 1.637637 1.592440 1.477708 1.429720 1.449111 1.552245 1.476943 1.214411 1.448910 1.267757 1.205667 1.468931 1.207779 1.300962 1.321382 1.345004 2.054510 1.497088 1.365419 1.255254 1.298370 1.417691 1.309810 1.259269 1.205338 1.567571 1.452901 1.813694 1.726372 1.459909 1.289267 1.268291 1.397591 1.415657 1.147253 1.491642 1.349721 1.194094 1.536853 1.434578 2.279552 0.761063 0.760811 0.740897 1.026708 1.912047 1.590522 1.169467 1.023380 1.172610 1.864231 1.327253 2.403128 1.255537 1.509170 1.486164 1.283604 1.317060 2.053935 1.381448 2.017593 1.760498 0.617309 0.426843 0.439823 1.056524 1.316666 0.862685 0.676029 0.350904 0.489740 1.033143 0.776002 0.654484 1.607840 1.702967 1.332168 1.398141 1.188291 1.560408 1.374059 1.567614 1.275666 1.684045 1.720373 1.363400 1.307620 1.405265 1.302693 1.537373 1.456209 1.377656 1.533615 1.388838 1.492550 1.295829 1.368585 1.558228 1.425042 1.129525 1.416013 1.223517 1.464957 1.534296 1.430345 1.574640 1.367099 1.306328 1.420176 1.629152 1.419226 1.471602 1.459216 1.534422 1.865529 1.570288 1.881091 1.578329 1.790959 1.815148 1.840015 1.675171 1.814043 1.789876 1.722351 1.865491 2.081395 1.774489 2.015230 1.747095 1.801933 1.849298 1.626034 1.858417 1.956441 2.032849 1.954391 2.031155 1.920592 1.753158 2.155710 1.927667 1.903176 1.705449 1.827946 2.052781 2.020288 1.777727 2.339365 1.795392 1.904360 2.029639 1.960302 2.153776 2.258752 2.490707 2.486530 2.011780 2.268679 3.135210 2.423217 2.176408 2.225621 2.128768 2.399899 2.519787 2.922848 2.422582 2.296728 2.164159 2.003463 2.231900 2.132108 2.256139 2.524971 2.446995 2.320928 2.226305 1.886699 2.339168 2.231735 2.394359 2.157958 2.045121 2.431556 2.739850 2.461702 2.426238 2.613444 2.623555 2.402703 2.546562 2.682609 2.722375 2.759594 2.813886 2.874968 2.817719 2.935158 2.604613 2.718572 2.813341 2.519836 2.711820 2.702574 2.830904 2.849161 3.013016 2.895431 2.650482 2.913976 2.701414 2.691486 2.661909 2.663093 2.714520 2.485415 2.734201 2.767646 2.655428 2.626029 2.214100 2.543885 2.422919 2.634106 2.765210 2.749625 2.803226 2.830487 2.756987 3.058777 4.092212 4.795327 5.180092 5.199302 5.141742 2.879317 2.967937 3.037334 57.403822 57.405370 57.405002 57.399154 57.403554 57.375845 57.396338 57.401759 57.386360 57.383265 57.382985 57.394843 57.383445 57.386945 57.369032 57.390069 57.390853 57.381865 57.380262 80.071997 105.853546 105.846777 105.840191 105.842997 1.092925359475D+03 PT15496.700S 2017-11-20T15:23:04.000+01:00 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 I I I O O O O N C 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 0.141974 0.153270 0.153633 -0.226848 -0.198071 -0.401776 -0.193675 -0.324370 -0.759560 -0.287502 0.812294 0.784772 -0.365229 -0.715524 0.476271 -0.319054 0.177930 -0.645688 -0.548320 -0.401608 -0.085607 0.138512 -0.335784 -0.448741 -0.262387 -0.227478 -0.246435 0.277500 0.282835 0.294790 0.233494 0.251587 0.229519 0.219926 0.233521 0.257019 0.275526 0.266186 0.257903 0.231275 0.231211 0.233530 0.379183 0.00000 -10.04142 -10.01253 -9.98835 -9.98711 -9.98340 -9.98291 -9.96580 -9.96331 -9.96088 -9.95818 -9.94667 -9.93829 -9.92755 -9.92707 -9.91254 -9.91224 -9.91182 -9.91133 -9.90831 -1.02125 -0.97019 -0.94870 -0.94116 -0.88481 -0.82451 -0.78989 -0.75946 -0.73548 -0.72883 -0.71313 -0.68028 -0.67801 -0.66788 -0.65886 -0.65289 -0.63638 -0.62033 -0.60563 -0.56940 -0.56421 -0.55573 -0.55189 -0.52447 -0.50885 -0.48599 -0.47961 -0.47152 -0.46758 -0.45177 -0.44152 -0.43078 -0.42602 -0.41776 -0.41679 -0.40750 -0.40008 -0.39889 -0.39810 -0.39298 -0.38476 -0.38016 -0.37607 -0.36660 -0.36342 -0.35679 -0.35262 -0.34602 -0.33660 -0.33511 -0.33042 -0.32469 -0.32315 -0.30676 -0.30551 -0.29465 -0.29034 -0.28879 -0.27933 -0.25798 -0.25213 -0.24943 -0.24675 -0.23847 -0.23702 -0.23144 -0.23132 -0.22667 -0.22510 -0.22463 -0.20386 -0.11269 -0.08100 -0.07907 -0.07118 -0.06892 -0.06254 -0.04382 -0.03774 -0.03594 0.01509 0.01838 0.02273 0.02653 0.03216 0.03829 0.04208 0.04297 0.04680 0.05112 0.05396 0.06220 0.08585 0.09051 0.09885 0.10879 0.11224 0.11607 0.12056 0.12358 0.12612 0.12734 0.13251 0.13540 0.13800 0.14545 0.15130 0.15780 0.16392 0.16447 0.16778 0.17239 0.17643 0.18832 0.19001 0.19635 0.20068 0.20419 0.20947 0.21811 0.21987 0.22520 0.22830 0.23249 0.24649 0.25626 0.26077 0.26708 0.27261 0.27918 0.28270 0.28593 0.29322 0.29574 0.30414 0.31008 0.31412 0.32027 0.32853 0.32996 0.33277 0.33700 0.34077 0.34581 0.34913 0.35390 0.35560 0.36202 0.36532 0.37337 0.37650 0.37912 0.38623 0.38980 0.39688 0.40359 0.40553 0.40946 0.41699 0.42177 0.42954 0.43014 0.43736 0.43979 0.44739 0.45571 0.45744 0.46148 0.46530 0.47668 0.48148 0.48976 0.49654 0.49909 0.50893 0.52285 0.52962 0.53914 0.55183 0.57073 0.58060 0.60098 0.60720 0.61623 0.61791 0.62656 0.63879 0.64855 0.65302 0.66273 0.67496 0.68556 0.69189 0.72010 0.73259 0.74019 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AuxInfo=1/0/N:27,25,26,23,24,13,16,9,21,20,15,10,11,18,19,17,14,12,22,2,3,1,8,5,6,7,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:43IIIOO1OO1NCCC3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s8;s8;s1s11s12;s10;s4s13;s5s8;s2s11;s3s12;s4s17;s18s19;s6s7s10;s15;s15;s23;s24;s25s26;s9;s9;s10;s13;s13;s16;s16;s20;s20;s21;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000210849 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H16I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 686.9210100000005 0 1 AuxInfo=1/0/N:27,25,26,23,24,13,16,9,21,20,15,10,11,18,19,17,14,12,22,2,3,1,8,5,6,7,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:43IIIOO1OO1NCCC3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s8;s8;s1s11s12;s10;s4s13;s5s8;s2s11;s3s12;s4s17;s18s19;s6s7s10;s15;s15;s23;s24;s25s26;s9;s9;s10;s13;s13;s16;s16;s20;s20;s21;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7813.inp" -scrdir="/scratch/" chk=000210849-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 000210849 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 43 127 127 127 16 16 16 16 14 12 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 5 5 5 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000091 0.085972 0.026395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.413520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2264.6600156304 305 697 305 95 95 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 43 43 43 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 0 686.9210100000005 AuxInfo=1/0/N:27,25,26,23,24,13,16,9,21,20,15,10,11,18,19,17,14,12,22,2,3,1,8,5,6,7,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:43IIIOO1OO1NCCC3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s8;s8;s1s11s12;s10;s4s13;s5s8;s2s11;s3s12;s4s17;s18s19;s6s7s10;s15;s15;s23;s24;s25s26;s9;s9;s10;s13;s13;s16;s16;s20;s20;s21;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.277913 0.000000 6.142716 6.032972 0.000000 5.147341 9.211194 4.776210 0.000000 4.050340 6.997602 4.014154 3.696878 0.000000 5.068223 5.120005 7.240987 8.533421 5.164090 0.000000 5.894185 3.540223 7.671298 9.752596 6.693096 2.320554 0.000000 3.203553 6.417731 3.308898 2.832238 2.335287 6.133586 7.041681 0.000000 3.372403 3.463434 6.536810 7.764728 5.618632 3.611174 3.063042 5.069737 0.000000 3.649572 4.427405 7.273375 8.176011 5.561305 2.410951 2.485334 5.619562 1.569268 0.000000 3.135958 3.166615 5.017209 6.624831 4.540968 3.877987 3.684766 3.823578 1.521349 2.597134 0.000000 3.067311 4.982347 3.116858 4.259548 2.773615 5.210423 5.793373 1.438622 3.903518 4.608238 2.512594 0.000000 3.725352 7.168438 3.833027 2.455280 3.708799 7.462196 8.181996 1.491125 5.855064 6.622198 4.679854 2.507440 0.000000 2.164890 4.459949 4.437650 5.240001 3.469776 4.396035 4.832229 2.494403 2.577866 3.321079 1.427796 1.421335 3.395364 0.000000 4.439032 5.404798 8.760347 9.343193 6.911275 3.380083 3.160735 6.912865 2.547411 1.535760 3.919706 5.988989 7.787521 4.623530 0.000000 4.271205 8.622351 4.960316 1.467962 4.099057 8.323880 9.315248 2.481601 6.983293 7.561515 5.943805 3.799649 1.533284 4.563366 8.625147 0.000000 3.758706 7.245906 3.735254 2.545607 1.263610 6.057291 7.371164 1.398063 5.799642 6.007636 4.643073 2.438089 2.547249 3.353153 7.310820 2.850934 0.000000 4.443793 2.159080 4.409408 7.080362 4.963364 4.392497 3.814603 4.269793 2.589368 3.632808 1.427414 2.831719 5.110784 2.412690 4.968256 6.525724 5.110628 0.000000 4.407167 4.380443 2.143342 5.028670 3.446675 5.533487 5.805312 2.483885 4.395618 5.208524 2.875119 1.417687 3.357309 2.430201 6.666772 4.752561 3.303351 2.436273 0.000000 4.675051 8.741173 4.632817 1.466686 2.431375 7.409583 8.850627 2.502069 7.181352 7.354374 6.087070 3.829022 2.925129 4.728382 8.559321 2.400056 1.534615 6.595970 4.661551 0.000000 4.962089 3.034206 3.072056 6.418744 4.518656 5.188391 4.940979 3.772812 3.892723 4.823351 2.489314 2.455996 4.594451 2.800929 6.247375 6.046645 4.584083 1.411621 1.406490 6.011184 0.000000 4.868304 4.105512 7.287015 8.827459 5.759459 1.396950 1.250786 6.213964 2.555848 1.527080 3.171264 5.096728 7.394225 4.064378 2.507908 8.406734 6.446324 3.693138 5.368637 7.873903 4.780740 0.000000 5.670656 5.325464 9.586703 10.574368 8.131197 4.170397 3.164779 8.033720 3.182245 2.574046 4.653201 6.978209 8.860123 5.620285 1.418956 9.804966 8.532155 5.452153 7.474878 9.838448 6.825237 3.065540 0.000000 4.385744 6.731381 9.485243 9.369131 7.161175 4.129843 4.460902 7.224755 3.575018 2.553793 4.824849 6.541410 8.025046 5.189063 1.416881 8.637094 7.507945 6.046805 7.437881 8.581021 7.237709 3.633580 2.445384 0.000000 6.628831 6.590296 10.947374 11.677981 9.361827 5.374158 4.458852 9.238607 4.465133 3.869694 5.971640 8.254387 9.986669 6.863618 2.455088 10.848230 9.731559 6.813185 8.822585 10.967616 8.197110 4.396970 1.411882 2.821295 0.000000 5.572131 7.772135 10.860573 10.601118 8.535255 5.345270 5.457720 8.546706 4.755393 3.859158 6.108535 7.890763 9.255876 6.517535 2.457539 9.807489 8.849617 7.299680 8.793284 9.857585 8.545492 4.812712 2.826169 1.413342 2.444604 0.000000 6.591463 7.714678 11.531815 11.694721 9.545478 5.877301 5.461116 9.470823 5.121505 4.377079 6.599633 8.660509 10.168897 7.254343 2.841711 10.853616 9.877475 7.633507 9.415648 10.981199 8.972114 5.125935 2.451865 2.449231 1.414691 1.413529 0.000000 2.973337 4.287837 7.019036 7.700826 5.997097 4.459760 4.045189 5.170491 1.105542 2.163035 2.161852 4.186579 5.731283 2.800460 2.644692 6.758359 5.994967 3.364399 4.894982 7.249029 4.574525 3.474073 3.322299 3.349108 4.381528 4.404266 4.839253 0.000000 4.438464 2.798531 7.000704 8.695907 6.526685 4.021665 2.769252 5.942234 1.102664 2.182289 2.163704 4.669788 6.678746 3.465503 2.829202 7.899386 6.732157 2.691886 4.897176 8.152147 4.099981 2.736999 2.943288 4.071010 4.218343 5.071929 5.135064 1.780991 0.000000 2.966160 5.174696 7.009531 7.398447 4.767207 2.374869 3.308789 5.016841 2.198431 1.101054 2.779393 4.221134 6.078553 3.007516 2.156405 6.860821 5.236363 3.966696 5.034613 6.500724 4.945045 2.129411 3.457009 2.600474 4.610513 4.011670 4.835820 2.567093 3.089335 0.000000 3.278851 6.838880 4.489240 3.409675 4.396253 7.432304 7.938986 2.119192 5.337653 6.249659 4.317399 2.657018 1.106372 3.135853 7.290357 2.173799 3.348545 4.879343 3.600130 3.858623 4.609559 7.181250 8.296472 7.518833 9.357161 8.677123 9.532198 5.052470 6.127188 5.801755 0.000000 4.715176 7.236964 3.255373 2.777386 4.242713 8.081307 8.652666 2.133966 6.440129 7.325720 5.140151 2.908377 1.106888 4.011298 8.557785 2.176663 3.132103 5.283611 3.295685 3.450671 4.526321 7.978726 9.548901 8.915827 10.721926 10.164146 11.005384 6.398256 7.151211 6.875611 1.798566 0.000000 5.106706 9.298369 5.510727 2.064176 5.165302 9.354075 10.232525 3.433247 7.773212 8.465803 6.744865 4.656065 2.177778 5.419482 9.480804 1.101695 3.906438 7.268140 5.488551 3.328141 6.749200 9.362870 10.615672 9.481300 11.622176 10.598062 11.618075 7.469203 8.640722 7.815397 2.590009 2.449215 0.000000 3.699952 8.811717 5.768133 2.126642 4.184658 8.060043 9.154572 2.824197 6.752572 7.196445 5.910836 4.057989 2.190186 4.510696 8.126812 1.111325 3.059352 6.712729 5.230900 2.626396 6.448104 8.160396 9.360376 7.978268 10.316812 9.083586 10.196490 6.423447 7.736325 6.422625 2.467179 3.100088 1.806346 0.000000 4.505336 9.236876 5.647983 2.129762 2.777382 7.378544 8.981549 3.133488 7.297991 7.301514 6.388753 4.391946 3.558913 5.017136 8.377094 2.798637 2.144600 7.091772 5.411901 1.112073 6.692370 7.910298 9.720004 8.222451 10.762673 9.434460 10.639797 7.284655 8.332869 6.352052 4.306450 4.286558 3.718586 2.571886 0.000000 5.651078 9.238042 4.661378 2.067959 2.661924 7.801757 9.328493 3.277817 7.935637 8.039276 6.778953 4.483327 3.788079 5.497054 9.304567 3.321515 2.147116 7.139371 5.074120 1.101242 6.416743 8.389922 10.574471 9.373139 11.742868 10.676096 11.793928 8.110923 8.871839 7.189700 4.803598 4.086872 4.115610 3.672393 1.795877 0.000000 6.052139 3.042209 3.118007 7.130194 5.294877 5.851020 5.396757 4.650061 4.763556 5.683507 3.471451 3.442715 5.391287 3.891837 7.082497 6.850635 5.397909 2.176060 2.169572 6.769668 1.091025 5.443502 7.527212 8.158656 8.901338 9.443070 9.776559 5.497241 4.784017 5.894684 5.466881 5.139600 7.487661 7.354654 7.534421 7.057073 0.000000 6.084186 4.507243 9.286668 10.774501 8.236053 4.153519 2.566135 8.104966 3.108954 2.779708 4.469519 6.918291 8.958099 5.637466 2.180308 10.032658 8.663207 4.998663 7.209711 10.053095 6.382666 2.881737 1.096091 3.438755 2.178209 3.922023 3.444305 3.495512 2.535527 3.827080 8.418966 9.540862 10.836489 9.701427 10.049778 10.740964 6.961094 0.000000 3.735908 7.096332 9.092998 8.557380 6.437971 4.090097 4.918129 6.605899 3.783444 2.744807 4.773377 6.104332 7.417163 4.837719 2.177658 7.886736 6.766322 6.086973 7.133942 7.734212 7.137836 3.886220 3.439027 1.096767 3.918048 2.178972 3.442339 3.527007 4.518267 2.329015 6.987682 8.370047 8.757572 7.167124 7.292310 8.527403 8.121480 4.344485 0.000000 7.605591 6.853101 11.649336 12.631241 10.296632 6.140657 4.910756 10.125070 5.196575 4.746579 6.689618 9.069748 10.852024 7.696477 3.445452 11.778601 10.670743 7.383614 9.531655 11.945247 8.786812 5.095324 2.174305 3.917036 1.095765 3.438458 2.179593 5.157797 4.749140 5.581998 10.194546 11.534441 12.528149 11.286099 11.783441 12.712013 9.402658 2.503857 5.013777 0.000000 5.906876 8.781428 11.501356 10.808915 8.926086 6.094346 6.458548 8.977154 5.633840 4.729585 6.903598 8.472189 9.628614 7.139036 3.447421 10.022882 9.202180 8.166337 9.480856 10.076466 9.355995 5.723156 3.921889 2.176682 3.439536 1.095741 2.179977 5.189981 6.052505 4.686160 9.059434 10.595786 10.790477 9.208026 9.544887 10.909494 10.297180 5.017691 2.505521 4.346728 0.000000 7.545066 8.689941 12.609127 12.655998 10.590139 6.911153 6.463626 10.496775 6.177359 5.472780 7.664507 9.716903 11.145681 8.306434 3.937440 11.784436 10.904095 8.691304 10.489134 11.965029 10.040284 6.187958 3.444682 3.442944 2.182080 2.180807 1.095730 5.837200 6.145471 5.909724 10.475569 11.996407 12.518210 11.087178 11.581209 12.793517 10.835649 4.349206 4.348314 2.513193 2.513903 0.000000 6.005351 5.278073 7.508208 9.163235 5.650774 0.996427 2.403701 6.780309 4.375677 3.283722 4.553395 5.824987 8.156277 5.149339 4.166466 9.051836 6.638636 4.808818 5.951299 7.997473 5.502098 1.969748 4.742128 4.979315 5.911062 6.105243 6.512336 5.305605 4.620823 3.363460 8.192834 8.696827 10.089547 8.856382 8.023185 8.281065 6.009725 4.572526 5.010960 6.564965 6.872556 7.508263 0.000000 C19H16I3NO4 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 0 686.9210100000005 AuxInfo=1/0/N:27,25,26,23,24,13,16,9,21,20,15,10,11,18,19,17,14,12,22,2,3,1,8,5,6,7,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:43IIIOO1OO1NCCC3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s8;s8;s1s11s12;s10;s4s13;s5s8;s2s11;s3s12;s4s17;s18s19;s6s7s10;s15;s15;s23;s24;s25s26;s9;s9;s10;s13;s13;s16;s16;s20;s20;s21;s23;s24;s25;s26;s27;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1157951 0.0681062 0.0474551 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= 18336 NPrTT= 91948 LenC2= 15508 LenP2D= 47864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 4.29D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1121.74074616543 -1121.15175262245 0.588993542979 -1121.84380643881 -0.692053816354 -1122.03205754400 -0.188251105194 -1122.09653589192 -0.064478347920 -1122.13422748371 -0.037691591795 -1122.13971882970 -0.005491345990 -1122.14041075710 -0.000691927399 -1122.14050630212 -0.000095545012 -1122.14051451398 -0.000008211869 -1122.14051556753 -0.000001053547 -1122.14051576457 -0.000000197037 -1122.14051580208 -0.000000037515 -1122.14051581374 -0.000000011657 -1122.14051581560 -0.000000001859 -1122.14051581595 -0.000000000346 -1122.14051581609 -0.000000000144 -1122.14051581604 0.000000000045 -1122.14051582 18 1.092925690085e+03 -7.131937781461e+03 2.652211559929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 301867 IEndB= 301867 NGot= 939524096 MDV= 939332200 LenX= 939332200 LenY= 939238734 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523357 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 740000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 6.59D+02 8.11D+00. AX will form 132 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.75D+02 2.95D+00. 129 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 8.73D-01 7.69D-02. 129 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 5.68D-04 1.53D-03. 111 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 1.56D-07 4.07D-05. 23 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.65D-11 2.95D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 4.47D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 656 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.119 -1.675 337.039 -30.401 3.395 173.558 629.789 14.054 657.839 -70.332 -0.673 308.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8798.500S 2017-11-20T15:59:56.000+01:00 -18.81477 -18.78216 -18.77111 -18.74369 -14.05715 -10.04141 -10.01256 -9.98834 -9.98708 -9.98339 -9.98290 -9.96583 -9.96330 -9.96089 -9.95820 -9.94666 -9.93828 -9.92753 -9.92707 -9.91254 -9.91224 -9.91181 -9.91132 -9.90831 -1.02124 -0.97020 -0.94872 -0.94115 -0.88482 -0.82451 -0.78988 -0.75945 -0.73547 -0.72881 -0.71314 -0.68027 -0.67800 -0.66787 -0.65884 -0.65288 -0.63638 -0.62032 -0.60565 -0.56939 -0.56420 -0.55572 -0.55188 -0.52446 -0.50885 -0.48599 -0.47962 -0.47152 -0.46758 -0.45176 -0.44152 -0.43079 -0.42601 -0.41777 -0.41678 -0.40750 -0.40008 -0.39888 -0.39809 -0.39297 -0.38477 -0.38016 -0.37607 -0.36661 -0.36341 -0.35679 -0.35262 -0.34601 -0.33659 -0.33510 -0.33040 -0.32470 -0.32315 -0.30675 -0.30550 -0.29464 -0.29034 -0.28880 -0.27932 -0.25786 -0.25211 -0.24941 -0.24672 -0.23848 -0.23701 -0.23144 -0.23131 -0.22666 -0.22511 -0.22463 -0.20387 -0.11267 -0.08098 -0.07907 -0.07116 -0.06892 -0.06253 -0.04382 -0.03777 -0.03594 0.01511 0.01835 0.02269 0.02654 0.03215 0.03827 0.04207 0.04293 0.04682 0.05108 0.05393 0.06217 0.08584 0.09051 0.09885 0.10881 0.11222 0.11608 0.12055 0.12358 0.12612 0.12731 0.13250 0.13538 0.13799 0.14544 0.15130 0.15779 0.16392 0.16447 0.16776 0.17238 0.17643 0.18832 0.18999 0.19635 0.20068 0.20415 0.20946 0.21810 0.21985 0.22520 0.22830 0.23246 0.24649 0.25625 0.26077 0.26705 0.27262 0.27918 0.28272 0.28588 0.29319 0.29571 0.30410 0.31007 0.31413 0.32028 0.32851 0.32993 0.33276 0.33692 0.34074 0.34581 0.34913 0.35390 0.35555 0.36203 0.36530 0.37336 0.37647 0.37908 0.38621 0.38981 0.39690 0.40359 0.40552 0.40948 0.41698 0.42177 0.42955 0.43013 0.43737 0.43978 0.44739 0.45570 0.45745 0.46146 0.46529 0.47669 0.48146 0.48976 0.49654 0.49906 0.50893 0.52285 0.52963 0.53914 0.55181 0.57073 0.58061 0.60098 0.60720 0.61624 0.61789 0.62656 0.63876 0.64853 0.65295 0.66276 0.67496 0.68558 0.69188 0.72011 0.73259 0.74018 0.75569 0.76408 0.77671 0.78255 0.80084 0.80647 0.82349 0.82578 0.83965 0.84149 0.85477 0.86385 0.87290 0.88416 0.90502 0.90891 0.91341 0.91665 0.93641 0.95429 0.96499 0.96858 0.98552 0.98785 0.99759 1.00779 1.01791 1.02676 1.04048 1.04739 1.05953 1.06886 1.09027 1.09455 1.10345 1.11391 1.12431 1.13317 1.14379 1.16910 1.18759 1.21052 1.23679 1.25449 1.28041 1.29244 1.31639 1.33755 1.36354 1.36945 1.38682 1.45339 1.50818 1.53687 1.63038 1.66870 1.72654 1.72931 13.20793 13.83805 14.25097 22.25766 22.33375 22.42123 22.45225 22.48930 22.53073 22.54969 22.55356 22.55613 22.57157 22.60762 22.63076 22.64883 22.66527 22.67117 22.68020 22.69809 22.77600 22.78627 31.53970 41.45754 41.50368 41.54611 41.56451 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 I I I O O O O N C 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 0.106230 0.149959 0.149013 -0.234852 -0.231688 -0.400939 -0.230546 -0.298645 -0.699606 -0.309208 0.760482 0.763315 -0.367331 -0.669319 0.496503 -0.311781 0.184603 -0.630159 -0.515444 -0.402401 -0.094905 0.167323 -0.354210 -0.426385 -0.246857 -0.226809 -0.240438 0.275349 0.269633 0.281407 0.239385 0.256340 0.233147 0.215614 0.233285 0.264849 0.278610 0.264875 0.234280 0.227936 0.228802 0.230391 0.380191 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 27 I I I O O O O N C C C C C C C C C C C C C C C C C C C 0.106230 0.149959 0.149013 -0.234852 -0.231688 -0.020747 -0.230546 -0.298645 -0.154623 -0.027801 0.760482 0.763315 0.128394 -0.669319 0.496503 0.136980 0.184603 -0.630159 -0.515444 0.095733 0.183706 0.167323 -0.089335 -0.192105 -0.018921 0.001992 -0.010048 0.00000 2.50410531e-01 -6.06165708e-01 -1.33260522e+00 3.85118821e+02 -1.67520682e+00 3.37039490e+02 -3.04013660e+01 3.39535871e+00 1.73558340e+02 -11.1244 -7.7295 -0.0003 -0.0002 0.0003 2.6785 3.8833 17.6060 24.6254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1295 17.4166 24.5989 28.3096 37.2868 42.6825 44.5572 60.3158 67.0190 80.0945 86.0024 99.6289 103.0707 113.0297 136.7969 148.2891 153.2518 155.7171 161.1029 169.4975 231.0550 276.0352 285.5617 308.6963 316.9778 329.7721 353.0746 364.9153 405.3455 407.7757 443.4341 460.0331 480.3842 494.1325 506.1480 520.8520 529.6406 559.6307 592.9173 602.8795 615.3578 625.1787 636.4142 654.8126 673.3848 701.4241 707.0826 709.7558 744.8310 767.4491 804.1130 811.5267 838.7699 857.0379 867.2878 878.1262 924.0558 930.9238 963.0399 976.7917 981.0323 989.2380 992.0689 997.3249 1005.3126 1012.1362 1028.7746 1037.1210 1061.3298 1068.1678 1084.0653 1099.2387 1145.9007 1172.5242 1174.3410 1191.7729 1193.9482 1194.1408 1220.4723 1230.4904 1237.0063 1243.1699 1257.9748 1268.9063 1300.0132 1313.5815 1324.0944 1325.9876 1335.2481 1351.7955 1360.3607 1365.8188 1385.8605 1396.8163 1408.3856 1435.0521 1444.3161 1457.8376 1462.0694 1469.2527 1481.6257 1509.8284 1541.6135 1593.2212 1603.4947 1610.0697 1657.9388 2952.4678 2957.3751 2984.2636 3011.7105 3044.9331 3066.9909 3084.7456 3093.8048 3098.4899 3121.8905 3128.2017 3139.4801 3149.5863 3164.6427 3186.3818 3506.6687 6.7697 12.4953 9.3986 8.2512 4.9228 6.1016 6.9397 8.3431 7.5743 12.4289 30.3973 11.5927 20.2767 3.1545 8.2616 4.1512 5.0633 5.5162 62.2690 6.3698 5.1803 5.4828 5.0050 3.9387 6.3229 2.3398 8.0038 6.5872 2.8357 3.6980 5.4000 4.8037 4.8936 3.4470 3.8350 4.1457 4.1227 4.5547 4.5862 3.5858 6.0655 2.1316 3.9616 3.9557 4.2546 5.6235 2.2700 2.9526 5.9641 2.1056 3.9403 3.1483 3.8017 1.2649 4.1463 1.4146 1.6980 1.9043 2.9872 2.5252 1.4041 3.2751 3.2834 1.4774 4.5079 5.5523 2.2045 3.4821 2.3984 4.0188 1.6231 2.3940 4.1645 1.2634 1.4182 1.1553 1.2245 2.2005 1.4597 1.5564 1.7952 2.0534 1.3885 1.3946 2.2908 2.7816 1.2730 1.8764 2.4608 1.3642 1.2747 1.6627 5.3955 2.1570 2.7108 1.1082 2.1185 1.0890 1.1017 1.1237 2.2227 9.3261 9.3250 6.0080 10.8306 5.9834 8.2235 1.0687 1.0689 1.0584 1.0617 1.1044 1.0876 1.0969 1.0957 1.0937 1.0856 1.0874 1.0920 1.0963 1.1016 1.0933 1.0639 0.0004 0.0022 0.0034 0.0039 0.0040 0.0065 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