Gaussian 09 GINC-KIMIK2069 CBGUSER 000025139 EM64L-G09RevD.01 29-Apr-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 136.1064 0 1 AuxInfo=1/0/N:11,8,9,10,7,6,5,3,2,4,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s10;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16814.inp" -scrdir="/scratch/" chk=000025139.chk nprocshared=4 mem=3GB #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 000025139 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 30 3 4 12 13 5 14 15 8 9 6 16 17 7 18 19 10 20 21 22 23 24 25 26 27 11 28 29 31 32 33 1.4293 0.9718 1.5351 1.5434 1.0973 1.0982 1.5332 1.0957 1.0958 1.5326 1.5305 1.5304 1.0971 1.0972 1.5305 1.0965 1.0967 1.5285 1.0968 1.0969 1.096 1.096 1.0949 1.0964 1.0949 1.0948 1.5204 1.0962 1.0961 1.0947 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 4 4 12 2 2 2 5 5 14 1 1 1 2 2 8 3 3 3 6 6 16 5 5 5 7 7 18 6 6 6 10 10 20 4 4 4 22 22 23 4 4 4 25 25 26 7 7 7 11 11 28 10 10 10 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 4 12 13 12 13 13 5 14 15 14 15 15 2 8 9 8 9 9 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 31 32 33 32 33 33 108.6077 114.4745 109.1014 107.5534 109.7284 108.7403 106.9597 113.2737 109.7955 109.9426 108.3629 108.1771 107.0831 108.3688 107.8809 108.4868 109.5502 112.5603 109.867 113.5664 109.1469 108.7389 109.1103 109.3064 106.7478 111.2022 109.583 109.3959 109.8515 109.5277 107.1923 111.3449 109.677 109.4679 109.4497 109.6772 107.1291 110.8483 110.8066 111.654 106.2667 108.558 108.5192 110.5525 111.8487 111.4992 105.7557 108.2859 108.6723 111.4826 109.8582 109.8624 109.0945 109.2182 107.2235 111.0073 110.9964 110.2631 108.3104 108.0729 108.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 28 28 28 29 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 8 9 5 14 15 5 14 15 5 14 15 1 8 9 1 8 9 1 8 9 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 33 -75.446 166.0238 47.0518 -176.6747 62.0405 -55.5223 59.9491 -61.3357 -178.8985 -55.7291 -177.014 65.4232 59.4173 176.8837 -60.5659 -177.5442 -60.0777 62.4726 -60.8709 56.5955 179.1458 179.0176 57.0433 -59.0535 -58.8948 179.1309 63.0341 56.8754 -65.0988 178.8044 58.8705 -58.8628 -179.9569 -58.9012 -176.6345 62.2714 176.9596 59.2262 -61.8679 62.5119 -55.0539 -176.969 -177.5731 64.8611 -57.054 -55.2012 -172.767 65.3179 176.8903 -61.4681 55.7805 -61.1151 60.5264 177.775 55.2773 176.9189 -65.8325 -178.4265 -57.1334 60.1354 60.0887 -178.6182 -61.3495 -57.3939 63.8992 -178.8321 -178.6416 -57.5828 60.1408 59.9328 -179.0084 -61.2849 -57.3254 63.7334 -178.5431 60.3148 -60.2057 -179.9492 -61.1886 178.291 58.5475 -178.0931 61.3865 -58.357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 198 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5483 LenP2D= 18080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.40D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00266 0.00282 0.00312 0.00339 0.00350 0.00367 0.00383 0.00491 0.00639 0.03288 0.03432 0.03457 0.03467 0.03501 0.03553 0.03695 0.04733 0.04794 0.04812 0.04824 0.04858 0.04972 0.05400 0.05541 0.05562 0.05597 0.05640 0.05680 0.06514 0.07240 0.08386 0.08448 0.08454 0.08466 0.08485 0.08971 0.12022 0.12267 0.12288 0.12291 0.12330 0.12509 0.14609 0.15783 0.15953 0.15976 0.15986 0.16001 0.16025 0.16066 0.16105 0.16243 0.16945 0.17211 0.21534 0.21847 0.21922 0.21957 0.22693 0.23157 0.26665 0.28834 0.29085 0.29138 0.29389 0.29428 0.29545 0.30227 0.31688 0.33193 0.33920 0.33991 0.34007 0.34013 0.34018 0.34031 0.34050 0.34093 0.34101 0.34115 0.34125 0.34140 0.34196 0.34238 0.34252 0.34277 0.34291 0.34306 0.34524 0.34643 0.34957 0.52982 RFO step: Lambda=-6.15884232D-09. 1 2 0.00106435 0.00000059 0.00000045 0.00000000 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 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 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 2.81966 1.87429 2.92167 2.94038 2.09641 2.09470 2.92199 2.09484 2.10153 2.90693 2.92256 2.92006 2.09719 2.09817 2.92050 2.09838 2.09822 2.92131 2.09828 2.09799 2.08613 2.08580 2.08777 2.08647 2.09012 2.09001 2.91799 2.09634 2.09619 2.09098 2.09103 2.08932 1.89105 2.02465 1.90077 1.89806 1.89548 1.87318 1.86543 1.96246 1.92439 1.92060 1.90227 1.88980 1.86120 1.91659 1.80920 1.90526 1.92622 1.96265 1.93767 1.97861 1.90524 1.90575 1.90944 1.90685 1.85381 1.97723 1.90818 1.90712 1.90631 1.90665 1.85431 1.97817 1.90826 1.90800 1.90564 1.90594 1.85369 1.92295 1.92188 1.93366 1.88639 1.89903 1.89903 1.91564 1.94703 1.94122 1.88437 1.89332 1.88044 1.97172 1.90514 1.90488 1.91175 1.91224 1.85440 1.93641 1.93706 1.94713 1.87769 1.88143 1.88132 -1.10081 3.12433 1.05828 -3.02063 1.13580 -0.91249 1.11864 -1.00812 -3.05641 -0.90823 -3.03499 1.19991 1.12364 3.10756 -1.00151 -3.01285 -1.02893 1.14518 -1.00202 0.98189 -3.12718 -3.10431 1.04566 -0.97404 -0.96503 -3.09825 1.16524 1.05314 -1.08009 -3.09978 1.05994 -1.01921 -3.12088 -0.99141 -3.07056 1.11095 3.10343 1.02428 -1.07739 1.01972 -1.06810 3.11503 -3.13188 1.06348 -1.03657 -0.96408 -3.05191 1.13122 -3.12292 -0.99251 1.03019 -0.99204 1.13837 -3.12211 1.03061 -3.12216 -1.09946 -3.12655 -0.99631 1.02619 1.02518 -3.12776 -1.10526 -0.99622 1.13403 -3.12666 -3.13413 -1.00270 1.01717 1.01734 -3.13441 -1.11453 -1.00255 1.12889 -3.13442 1.04217 -1.04451 3.14027 -1.08556 3.11095 1.01254 -3.11327 1.08323 -1.01518 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00004 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0.00000 -0.00030 -0.00031 -0.00031 -0.00030 -0.00030 -0.00031 -0.00032 -0.00032 -0.00032 -0.00021 -0.00021 -0.00022 -0.00020 -0.00021 -0.00021 -0.00021 -0.00022 -0.00022 2.81971 1.87427 2.92167 2.94035 2.09640 2.09469 2.92200 2.09483 2.10152 2.90689 2.92254 2.92007 2.09717 2.09817 2.92052 2.09837 2.09820 2.92132 2.09826 2.09797 2.08613 2.08580 2.08776 2.08647 2.09012 2.09001 2.91800 2.09633 2.09618 2.09097 2.09102 2.08932 1.89103 2.02468 1.90074 1.89808 1.89555 1.87310 1.86542 1.96247 1.92438 1.92064 1.90227 1.88977 1.86118 1.91652 1.80918 1.90525 1.92622 1.96272 1.93768 1.97862 1.90521 1.90575 1.90945 1.90685 1.85381 1.97724 1.90818 1.90711 1.90631 1.90664 1.85433 1.97816 1.90827 1.90800 1.90564 1.90593 1.85371 1.92297 1.92190 1.93365 1.88636 1.89902 1.89904 1.91564 1.94706 1.94126 1.88433 1.89330 1.88042 1.97174 1.90513 1.90486 1.91174 1.91224 1.85442 1.93642 1.93707 1.94714 1.87769 1.88141 1.88131 -1.10152 3.12366 1.05762 -3.01952 1.13690 -0.91138 1.11966 -1.00710 -3.05538 -0.90719 -3.03395 1.20096 1.12455 3.10840 -1.00060 -3.01191 -1.02806 1.14612 -1.00111 0.98275 -3.12625 -3.10384 1.04612 -0.97357 -0.96457 -3.09780 1.16570 1.05355 -1.07967 -3.09936 1.06007 -1.01907 -3.12075 -0.99119 -3.07033 1.11117 3.10355 1.02441 -1.07728 1.01987 -1.06793 3.11517 -3.13177 1.06361 -1.03647 -0.96392 -3.05172 1.13139 -3.12284 -0.99243 1.03029 -0.99197 1.13844 -3.12203 1.03069 -3.12209 -1.09937 -3.12656 -0.99632 1.02620 1.02517 -3.12777 -1.10525 -0.99624 1.13400 -3.12666 -3.13444 -1.00301 1.01687 1.01704 -3.13471 -1.11484 -1.00287 1.12856 -3.13475 1.04196 -1.04473 3.14005 -1.08576 3.11074 1.01233 -3.11348 1.08301 -1.01540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003778 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.373164e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 30 3 4 12 13 5 14 15 8 9 6 16 17 7 18 19 10 20 21 22 23 24 25 26 27 11 28 29 31 32 33 1.4921 0.9918 1.5461 1.556 1.1094 1.1085 1.5463 1.1085 1.1121 1.5383 1.5466 1.5452 1.1098 1.1103 1.5455 1.1104 1.1103 1.5459 1.1104 1.1102 1.1039 1.1038 1.1048 1.1041 1.106 1.106 1.5441 1.1093 1.1093 1.1065 1.1065 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 4 4 12 2 2 2 5 5 14 1 1 1 2 2 8 3 3 3 6 6 16 5 5 5 7 7 18 6 6 6 10 10 20 4 4 4 22 22 23 4 4 4 25 25 26 7 7 7 11 11 28 10 10 10 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 30 4 12 13 12 13 13 5 14 15 14 15 15 2 8 9 8 9 9 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 29 28 29 29 31 32 33 32 33 33 108.349 116.0036 108.9062 108.751 108.6029 107.3253 106.8815 112.4406 110.2596 110.0422 108.9921 108.2776 106.6391 109.8123 103.6597 109.1631 110.3642 112.4516 111.0204 113.3657 109.1621 109.1912 109.4028 109.2547 106.2152 113.2869 109.3308 109.2702 109.2237 109.243 106.2443 113.3409 109.3353 109.3203 109.1853 109.2023 106.2088 110.1767 110.1154 110.7907 108.0821 108.8063 108.8067 109.7578 111.5567 111.2239 107.9664 108.4792 107.7411 112.9711 109.1567 109.1416 109.5351 109.5634 106.2494 110.9484 110.9856 111.5623 107.5836 107.7979 107.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 4 4 4 12 12 12 13 13 13 3 3 3 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 28 28 28 29 29 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 4 4 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 8 9 5 14 15 5 14 15 5 14 15 1 8 9 1 8 9 1 8 9 6 16 17 6 16 17 6 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 18 19 7 18 19 7 18 19 10 20 21 10 20 21 10 20 21 11 28 29 11 28 29 11 28 29 31 32 33 31 32 33 31 32 -63.0715 179.011 60.6352 -173.0693 65.0764 -52.2819 64.0934 -57.7609 -175.1192 -52.0378 -173.8921 68.7496 64.3801 178.0502 -57.3823 -172.6236 -58.9534 65.6141 -57.4118 56.2584 -179.1741 -177.8637 59.9117 -55.8082 -55.2919 -177.5165 66.7636 60.3402 -61.8844 -177.6043 60.7299 -58.3965 -178.8134 -56.8037 -175.9301 63.653 177.8132 58.6868 -61.7301 58.4259 -61.1979 178.4779 -179.4433 60.9329 -59.3913 -55.238 -174.8618 64.814 -178.9301 -56.8667 59.0258 -56.8394 65.224 -178.8835 59.0498 -178.8868 -62.9942 -179.1384 -57.0841 58.7965 58.7385 -179.2073 -63.3266 -57.0791 64.9751 -179.1443 -179.5726 -57.4505 58.2798 58.2896 -179.5883 -63.858 -57.4417 64.6804 -179.5893 59.7118 -59.8461 179.924 -62.1978 178.2443 58.0144 -178.3774 62.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:11,8,9,10,7,6,5,3,2,4,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s10;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.411521 0.000000 2.963046 1.535141 0.000000 1.429310 1.543414 2.588818 0.000000 4.352773 2.562701 1.533221 3.954472 0.000000 5.332784 3.934931 2.563007 5.150645 1.530363 0.000000 6.711983 5.087715 3.910148 6.453367 2.525633 1.530548 0.000000 2.395185 2.512775 3.913569 1.532586 5.071420 6.424328 7.595022 0.000000 2.402654 2.556795 3.108540 1.530525 4.543232 5.514800 6.889499 2.507113 0.000000 7.811608 6.416593 5.087664 7.675773 3.885261 2.526282 1.528545 8.922847 7.970499 0.000000 9.154589 7.607443 6.395596 8.961117 5.045568 3.879250 2.519940 10.114095 9.322652 1.520364 0.000000 3.361023 1.097347 2.159481 2.174795 2.801162 4.230445 5.202699 2.748326 2.823176 6.589110 7.678426 0.000000 2.656130 1.098200 2.140003 2.162704 2.744234 4.172497 5.160083 2.705050 3.490875 6.553009 7.642664 1.764446 0.000000 3.370831 2.167150 1.095705 2.856293 2.147050 2.782678 4.176966 4.263044 2.791794 5.185662 6.553146 2.498833 3.053085 0.000000 2.615876 2.169091 1.095796 2.808914 2.144707 2.764095 4.196491 4.202742 3.419359 5.205775 6.580215 3.068540 2.505657 1.762598 0.000000 4.467383 2.778638 2.158200 4.209625 1.097103 2.155225 2.765928 5.136518 5.104715 4.187056 5.178204 3.117123 2.505564 3.052969 2.498838 0.000000 4.947597 2.787958 2.153000 4.247239 1.097179 2.157797 2.722358 5.199040 4.707963 4.143066 5.129986 2.577626 3.068316 2.481509 3.047686 1.761011 0.000000 5.170252 4.238693 2.821320 5.287349 2.160834 1.096505 2.164421 6.617019 5.732595 2.770231 4.172379 4.773308 4.371984 3.156845 2.575225 2.486433 3.063705 0.000000 5.539592 4.216740 2.774493 5.273360 2.158554 1.096654 2.160402 6.632473 5.324829 2.743882 4.167002 4.422398 4.702425 2.544162 3.057964 3.060552 2.522025 1.765172 0.000000 7.080718 5.176440 4.166347 6.602948 2.742608 2.162450 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149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13227 0.85952 0.94030 0.91245 1.25795 1.11477 1.09723 0.45867 0.31189 0.36336 1.17428 0.81413 0.72579 0.61382 0.86197 0.88584 0.92563 0.04206 0.13787 0.24093 1.17425 0.81417 0.72291 0.61067 0.86951 0.88752 0.92019 0.06769 0.16708 0.19746 1.17445 0.81400 0.74729 0.43255 0.90640 0.86919 0.73971 0.04129 -0.00228 -0.04995 1.17427 0.81418 0.72465 0.60964 0.86494 0.88573 0.92136 0.04220 0.14436 0.20604 1.17427 0.81419 0.72545 0.60211 0.86913 0.88530 0.91964 0.04745 0.14283 0.20978 1.17427 0.81421 0.72654 0.59601 0.86821 0.88446 0.91971 0.04039 0.13718 0.20078 1.17422 0.81422 0.72780 0.68603 0.89572 0.90344 0.92850 0.18924 0.19205 0.22877 1.17422 0.81426 0.72717 0.68980 0.92756 0.89538 0.90815 0.22875 0.20023 0.20996 1.17426 0.81425 0.72609 0.58849 0.86475 0.88802 0.92241 0.04509 0.14255 0.20561 1.17422 0.81433 0.72673 0.66891 0.89163 0.90890 0.92207 0.16359 0.20121 0.23165 0.51790 0.28811 0.51627 0.26924 0.52132 0.26392 0.52037 0.28667 0.51897 0.27997 0.51911 0.28527 0.51929 0.28060 0.51923 0.28627 0.51904 0.28598 0.51889 0.28543 0.51306 0.25521 0.51301 0.25852 0.51366 0.27992 0.51256 0.25196 0.51690 0.26978 0.51402 0.26920 0.51965 0.27873 0.51968 0.27917 0.49937 0.17053 0.51566 0.27208 0.51577 0.27276 0.51631 0.26626 -1.0663 0.5916 -1.4702 1.9101 -79.1321 -70.0206 -73.6933 0.2285 -6.4829 0.6696 -4.8501 4.2614 0.5887 0.2285 -6.4829 0.6696 5.7297 4.6494 0.5096 11.7081 2.2161 -21.4021 -7.6292 -0.4701 6.7648 1.3478 -5352.2448 -338.3337 -254.3169 -37.2456 -72.6414 8.8998 4.6926 1.0796 10.2332 -907.7078 -938.4987 -89.3941 -5.6404 17.4305 -2.0083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,8,9,10,7,6,5,3,2,4,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s10;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494247 0.000000 3.117654 1.546080 0.000000 1.492100 1.555983 2.630756 0.000000 4.464878 2.570288 1.546250 3.988768 0.000000 5.509827 3.957774 2.583375 5.211792 1.545230 0.000000 6.866613 5.151721 3.965995 6.542177 2.581548 1.545463 0.000000 2.382591 2.540319 3.960339 1.538280 5.102461 6.481375 7.681236 0.000000 2.476523 2.578940 3.132134 1.546551 4.600850 5.569317 7.005767 2.542605 0.000000 8.020216 6.501949 5.166271 7.793789 3.965395 2.582900 1.545890 9.036863 8.098092 0.000000 9.362295 7.727895 6.507140 9.107066 5.157826 3.961248 2.576297 10.256060 9.499329 1.544133 0.000000 3.440742 1.109370 2.175447 2.180162 2.839413 4.255219 5.305327 2.756834 2.856579 6.695239 7.838823 0.000000 2.685328 1.108470 2.172759 2.162647 2.740800 4.210084 5.208831 2.714279 3.510195 6.637351 7.746135 1.781461 0.000000 3.597333 2.192302 1.108542 2.938482 2.176099 2.786983 4.240942 4.335606 2.856410 5.259353 6.671235 2.501973 3.095324 0.000000 2.758116 2.192165 1.112082 2.840502 2.169377 2.816760 4.245088 4.255564 3.392181 5.288460 6.681383 3.099480 2.571537 1.780896 0.000000 4.508427 2.809358 2.179229 4.231909 1.109785 2.181455 2.803628 5.172076 5.150515 4.253907 5.269785 3.212315 2.521096 3.090626 2.505019 0.000000 5.056676 2.777501 2.179994 4.280104 1.110306 2.179924 2.818797 5.204006 4.813521 4.254115 5.282307 2.593388 3.006779 2.548127 3.087869 1.775550 0.000000 5.315387 4.256205 2.804948 5.317173 2.180991 1.110415 2.179807 6.670095 5.698556 2.817398 4.251908 4.795558 4.449410 3.086302 2.581211 2.545483 3.096198 0.000000 5.805016 4.243861 2.820848 5.370573 2.180142 1.110329 2.179993 6.705116 5.417351 2.804679 4.248106 4.409472 4.744325 2.567604 3.169792 3.096459 2.527439 1.776411 0.000000 7.265754 5.256938 4.255837 6.725877 2.804744 2.181214 1.110361 7.748145 7.156244 2.179642 2.805500 5.177529 5.345670 4.453614 4.781953 3.111446 2.585190 3.096208 2.541939 0.000000 6.889754 5.280182 4.253328 6.694071 2.817845 2.180907 1.110211 7.731991 7.378117 2.179751 2.799043 5.524787 5.102721 4.775248 4.418706 2.583226 3.158914 2.530179 3.096033 1.775860 0.000000 2.620322 2.756905 4.212838 2.180921 5.145121 6.588707 7.663856 1.103933 3.502425 9.077170 10.208869 3.070123 2.464410 4.824422 4.437203 4.977285 5.282279 6.749223 6.983494 7.751080 7.557211 0.000000 2.599118 3.502362 4.793003 2.180006 6.056241 7.361685 8.633038 1.103756 2.777931 9.937223 11.207275 3.785456 3.712521 5.071563 4.936796 6.145114 6.226568 7.456795 7.537250 8.754044 8.697596 1.786987 0.000000 3.372627 2.822699 4.284017 2.189378 5.292883 6.709593 7.834111 1.104801 2.813288 9.220890 10.388510 2.582202 3.114045 4.526274 4.817882 5.458131 5.161945 7.064562 6.846173 7.746183 7.954965 1.795994 1.795855 0.000000 2.708994 3.529377 4.148770 2.182970 5.650951 6.591086 8.053482 2.747509 1.104114 9.111930 10.537036 3.843423 4.329627 3.895490 4.241772 6.139075 5.905114 6.628450 6.435120 8.243221 8.401195 3.758434 2.523211 3.110322 0.000000 2.759448 2.859521 2.822619 2.207294 4.309964 5.007321 6.510677 3.512260 1.106046 7.452378 8.914506 3.270951 3.849179 2.308032 2.928761 4.983773 4.661051 5.037225 4.744979 6.760108 6.971543 4.358284 3.774766 3.847878 1.787676 0.000000 3.448494 2.842292 3.465536 2.203053 4.753784 5.752665 7.102185 2.847514 1.105986 8.218258 9.565498 2.675414 3.842416 3.028635 4.013711 5.405521 4.714413 6.075694 5.488634 7.086338 7.557743 3.857668 3.199771 2.670679 1.793425 1.786629 0.000000 7.888099 6.687877 5.278061 7.863689 4.253284 2.805930 2.178510 9.174060 8.182813 1.109336 2.181868 7.050448 6.795036 5.417391 5.164827 4.456186 4.788048 2.583867 3.116724 3.093613 2.536449 9.197641 10.008246 9.482619 9.134271 7.465820 8.442094 0.000000 8.225116 6.674387 5.286409 7.896984 4.248370 2.812150 2.178256 9.192671 7.991312 1.109257 2.182174 6.785882 6.982560 5.144308 5.485920 4.783359 4.432832 3.147520 2.576862 2.530398 3.093428 9.361393 10.063050 9.312706 8.997547 7.277959 8.030367 1.774750 0.000000 0.991832 2.686609 2.772390 2.035155 4.142193 4.956517 6.373014 3.260833 2.648947 7.401237 8.796625 3.710371 3.001626 3.175629 2.140609 4.276981 4.882250 4.627331 5.212943 6.879412 6.452733 3.538678 3.513583 4.156072 2.990025 2.511078 3.670690 7.183810 7.576837 0.000000 9.410803 7.850503 6.719433 9.251036 5.316711 4.280740 2.842029 10.330656 9.808842 2.197820 1.106500 8.026967 7.713025 7.053687 6.822934 5.194519 5.510395 4.467025 4.809759 3.168516 2.611364 10.166545 11.292387 10.517739 10.835923 9.285256 9.941257 2.548000 3.108240 8.883543 0.000000 9.698651 7.841101 6.727950 9.281576 5.314836 4.286485 2.843660 10.349505 9.650542 2.198310 1.106524 7.796435 7.881994 6.846636 7.072308 5.481640 5.205067 4.818406 4.478109 2.620045 3.160106 10.318125 11.343439 10.366153 10.722035 9.135622 9.593835 3.108373 2.548084 9.207938 1.785636 0.000000 10.191092 8.660476 7.362853 9.986283 6.098338 4.781465 3.540034 11.196381 10.292542 2.204901 1.105619 8.799516 8.727566 7.444765 7.466916 6.263148 6.269065 4.943018 4.934872 3.821568 3.816364 11.186765 12.117536 11.349969 11.307989 9.631282 10.375349 2.529893 2.531242 9.561648 1.787346 1.787297 0.000000 3.4264952 0.2605698 0.2581269 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= 149 149 149 149 150 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 6105 NPrTT= 29700 LenC2= 5454 LenP2D= 17943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.47D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.446368086944 -468.567357419646 -0.120989332702 -468.826884861461 -0.259527441814 -468.830777827686 -0.003892966226 -468.834148146049 -0.003370318363 -468.834158675845 -0.000010529795 -468.834161543462 -0.000002867617 -468.833847726197 0.000313817265 -468.833847952043 -0.000000225846 -468.833847947326 0.000000004717 -468.833847967693 -0.000000020367 -468.833847967878 -0.000000000185 -468.833847967952 -0.000000000073 -468.833847967952 0.000000000000 -468.833847968 14 4.668967033207e+02 -2.359061417335e+03 7.886840841958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.19500681e-01 2.32769769e-01 -5.78439770e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017472618 -0.002411673 0.030687987 -0.006177177 0.001447874 -0.002252500 -0.000598067 -0.002399048 -0.002959139 -0.002290943 -0.012240097 -0.021876835 0.005326374 0.003297209 0.000950107 0.003265714 -0.008910605 -0.002933963 0.001506887 0.010968853 0.002601686 0.003087419 0.000757079 0.007416397 0.002874502 0.002513768 -0.005089695 -0.001140284 -0.005699333 -0.000493395 -0.006483331 0.002539778 0.000237418 -0.000109255 -0.003406233 -0.006842692 0.002578756 -0.004887283 0.004458253 -0.000223136 0.006702397 -0.005605684 0.000988442 0.004205119 0.008304197 -0.000193318 -0.006486349 0.004960905 -0.001177212 -0.004414877 -0.006850294 -0.000153531 0.004050184 0.006944894 -0.000009069 0.006730137 -0.004902540 -0.000079307 -0.004001347 -0.006767117 -0.000819184 -0.006209098 0.004786227 -0.002783757 -0.004384580 0.003666143 0.004803060 0.004085379 -0.000315324 -0.001444676 -0.001737338 -0.005440511 0.006442478 -0.000156901 0.001012288 -0.007728335 0.004289753 -0.000753015 -0.001151510 -0.000891774 -0.006519919 0.001720173 0.004576694 0.006504844 0.001789898 0.006379922 -0.004629696 -0.008943525 0.013028098 0.003079190 -0.001202867 -0.005681405 0.004472069 -0.001219694 -0.003969196 -0.006168067 -0.007928141 0.002314892 0.000317782 0.030687987 0.006290381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -468.841358052027 -468.841403079296 -0.000045027269 -468.841402753436 0.000000325860 -468.841403213958 -0.000000460522 -468.841403215592 -0.000000001634 -468.841403216075 -0.000000000484 -468.841403216093 -0.000000000018 -468.841403216083 0.000000000010 -468.841403216 8 4.662235935810e+02 -2.340446259348e+03 7.797950828978e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181552. IVT= 91612 IEndB= 91612 NGot= 402653184 MDV= 331333493 LenX= 331333493 LenY= 331309336 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.744227 -9.952039 -9.892756 -9.888882 -9.887790 -9.887255 -9.886825 -9.885272 -9.881866 -9.878536 -9.874769 -0.911444 -0.731775 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145 146 147 148 149 150 151 152 153 154 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 -18.74423 -9.95204 -9.89276 -9.88888 -9.88779 -9.88726 -9.88682 -9.88527 -9.88187 -9.87854 -9.87477 -0.91144 -0.73177 -0.71427 -0.69001 -0.65104 -0.61791 -0.60099 -0.55117 -0.51679 -0.51124 -0.49644 -0.43191 -0.42625 -0.40582 -0.39426 -0.38728 -0.37134 -0.36733 -0.35665 -0.34326 -0.33289 -0.32822 -0.32546 -0.31455 -0.30439 -0.30004 -0.29284 -0.28534 -0.27892 -0.27747 -0.27245 -0.26892 -0.25459 -0.20734 0.04520 0.08188 0.08929 0.09455 0.10141 0.10197 0.11533 0.12388 0.12707 0.13617 0.14369 0.14518 0.15088 0.15631 0.16149 0.16892 0.17909 0.17935 0.18620 0.18817 0.19117 0.19818 0.20277 0.20829 0.21028 0.21592 0.23112 0.23316 0.23729 0.24183 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13239 0.85942 0.94632 0.92854 1.19780 1.17670 1.05148 0.42608 0.38790 0.35457 1.17431 0.81416 0.72408 0.62963 0.85499 0.88125 0.92021 0.04022 0.13916 0.23555 1.17430 0.81419 0.72214 0.62481 0.86223 0.88154 0.91011 0.06471 0.15728 0.18310 1.17456 0.81397 0.74612 0.46958 0.89709 0.86757 0.70903 0.04130 0.00922 -0.03504 1.17431 0.81420 0.72318 0.62497 0.85620 0.87833 0.91629 0.04233 0.14157 0.20613 1.17431 0.81422 0.72377 0.61844 0.86003 0.87755 0.91387 0.04808 0.14465 0.19967 1.17432 0.81424 0.72491 0.61194 0.85813 0.87715 0.91420 0.04052 0.13839 0.19945 1.17424 0.81424 0.72725 0.69192 0.89296 0.89772 0.92221 0.18836 0.19021 0.21854 1.17425 0.81429 0.72566 0.69747 0.92402 0.88701 0.89954 0.23318 0.18965 0.20330 1.17431 0.81428 0.72445 0.60730 0.85283 0.87952 0.91636 0.04611 0.14407 0.19762 1.17426 0.81436 0.72497 0.68433 0.88122 0.90147 0.91599 0.16401 0.20237 0.23306 0.51231 0.29846 0.51171 0.27605 0.51526 0.27378 0.51460 0.31540 0.51350 0.28953 0.51342 0.29437 0.51366 0.29680 0.51360 0.29712 0.51351 0.29847 0.51348 0.29717 0.50967 0.26162 0.50928 0.26183 0.50997 0.29197 0.50902 0.25853 0.51218 0.27142 0.50954 0.28177 0.51415 0.29079 0.51421 0.29094 0.49173 0.18788 0.51090 0.27893 0.51093 0.27932 0.51138 0.27307 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.461207 -0.413542 -0.394400 0.306616 -0.377509 -0.374570 -0.353233 -0.717659 -0.748376 -0.356859 -0.696030 0.189232 0.212239 0.210958 0.169999 0.196974 0.192216 0.189542 0.189280 0.188019 0.189344 0.228703 0.228888 0.198065 0.232449 0.216404 0.208688 0.195058 0.194849 0.320389 0.210168 0.209753 0.215553 0.00000 -5.67804746e-01 1.74527729e-01 -5.61768676e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4432 0.4436 -1.4279 2.0781 -80.6964 -70.9797 -73.4574 -0.0129 -6.7707 1.0442 -5.6519 4.0648 1.5871 -0.0129 -6.7707 1.0442 -9.5059 2.7677 2.0490 8.9662 0.7466 -25.3144 -7.7012 0.9818 6.3740 1.5723 -5516.2084 -349.0041 -258.7107 -32.8703 -86.4633 3.4172 6.2308 -1.3813 14.3048 -946.0693 -975.7737 -91.3091 -1.4254 16.5418 2.1687 0 -468.8414032 2.457E-9 6.767E-6 -4.2020375,3.0220864,1.1799512,-0.0095774,-5.0338639,0.7763078 C01 [X(C10H22O1)] -0.5678047 0.1745277 -0.5617687 @ -0.000013085 0.000002546 0.000019036 0.000017871 -0.000001809 0.000008508 0.000007965 0.000003491 -0.000000519 -0.000002131 -0.000009104 -0.000020524 -0.000002564 -0.000006451 0.000003288 0.000001475 0.000016426 -0.000001073 0.000001804 -0.000014088 -0.000001395 -0.000014178 0.000011961 -0.000000013 -0.000007058 -0.000017924 0.000005873 -0.000001575 0.000014415 -0.000003367 0.000000364 0.000000922 -0.000004639 -0.000005748 -0.000003726 0.000003309 -0.000003686 0.000003335 0.000001877 -0.000002233 -0.000006248 -0.000002453 -0.000005460 -0.000004282 -0.000004289 -0.000000669 0.000006938 0.000000801 -0.000000121 0.000000919 0.000003999 -0.000000215 -0.000001611 -0.000006505 0.000001406 -0.000007287 -0.000001542 -0.000002233 0.000004595 0.000004037 -0.000000355 0.000012153 -0.000001742 0.000003196 -0.000001873 0.000008689 0.000004448 -0.000008629 0.000004439 -0.000001836 -0.000002035 0.000010718 0.000000887 -0.000000680 -0.000000579 0.000007676 0.000001443 -0.000003312 0.000004510 -0.000001102 0.000000607 -0.000000815 0.000000075 -0.000007301 0.000002544 -0.000004940 -0.000002782 0.000015210 -0.000002159 -0.000006914 -0.000002571 0.000007521 -0.000004104 -0.000001953 0.000004923 0.000000651 -0.000000869 0.000002289 -0.000002776 136.1064 AuxInfo=1/0/N:11,8,9,10,7,6,5,3,2,4,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s10;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000025139 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,8,9,10,7,6,5,3,2,4,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s10;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2359.inp" -scrdir="/scratch/" chk=000025139-Freq.chk nprocshared=8 mem=31GB #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 000025139 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000028 0.080139 0.030010 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.993335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.5861496343 154 352 154 45 45 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 33 33 33 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 0 136.1064 AuxInfo=1/0/N:11,8,9,10,7,6,5,3,2,4,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s10;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494247 0.000000 3.117654 1.546080 0.000000 1.492100 1.555983 2.630756 0.000000 4.464878 2.570289 1.546251 3.988768 0.000000 5.509828 3.957775 2.583375 5.211792 1.545230 0.000000 6.866613 5.151720 3.965994 6.542176 2.581547 1.545462 0.000000 2.382591 2.540320 3.960339 1.538280 5.102462 6.481376 7.681236 0.000000 2.476523 2.578941 3.132134 1.546552 4.600850 5.569317 7.005766 2.542606 0.000000 8.020216 6.501949 5.166271 7.793789 3.965395 2.582899 1.545890 9.036863 8.098092 0.000000 9.362295 7.727895 6.507141 9.107066 5.157826 3.961248 2.576297 10.256060 9.499329 1.544133 0.000000 3.440741 1.109370 2.175447 2.180161 2.839414 4.255220 5.305327 2.756834 2.856579 6.695239 7.838823 0.000000 2.685329 1.108470 2.172759 2.162647 2.740801 4.210085 5.208830 2.714280 3.510196 6.637351 7.746135 1.781461 0.000000 3.597333 2.192302 1.108542 2.938482 2.176100 2.786984 4.240941 4.335606 2.856409 5.259354 6.671236 2.501973 3.095324 0.000000 2.758116 2.192164 1.112082 2.840502 2.169377 2.816760 4.245087 4.255564 3.392181 5.288459 6.681383 3.099480 2.571536 1.780896 0.000000 4.508427 2.809358 2.179229 4.231908 1.109785 2.181456 2.803628 5.172076 5.150515 4.253908 5.269785 3.212315 2.521096 3.090626 2.505018 0.000000 5.056676 2.777501 2.179994 4.280103 1.110306 2.179925 2.818797 5.204005 4.813521 4.254116 5.282307 2.593389 3.006779 2.548128 3.087869 1.775550 0.000000 5.315387 4.256205 2.804948 5.317173 2.180991 1.110415 2.179807 6.670095 5.698556 2.817398 4.251909 4.795558 4.449410 3.086303 2.581211 2.545483 3.096198 0.000000 5.805016 4.243861 2.820848 5.370573 2.180142 1.110329 2.179993 6.705116 5.417351 2.804680 4.248106 4.409472 4.744325 2.567604 3.169791 3.096459 2.527440 1.776411 0.000000 7.265754 5.256938 4.255837 6.725876 2.804744 2.181214 1.110362 7.748145 7.156243 2.179643 2.805500 5.177529 5.345670 4.453614 4.781953 3.111447 2.585190 3.096208 2.541940 0.000000 6.889755 5.280182 4.253329 6.694071 2.817845 2.180907 1.110210 7.731992 7.378118 2.179751 2.799042 5.524788 5.102721 4.775249 4.418706 2.583227 3.158915 2.530179 3.096033 1.775860 0.000000 2.620323 2.756904 4.212838 2.180920 5.145121 6.588707 7.663855 1.103932 3.502425 9.077170 10.208870 3.070123 2.464410 4.824422 4.437202 4.977285 5.282279 6.749223 6.983494 7.751079 7.557211 0.000000 2.599118 3.502362 4.793002 2.180006 6.056241 7.361685 8.633037 1.103756 2.777932 9.937222 11.207275 3.785456 3.712521 5.071563 4.936796 6.145113 6.226567 7.456794 7.537250 8.754043 8.697596 1.786987 0.000000 3.372627 2.822699 4.284018 2.189378 5.292884 6.709594 7.834111 1.104800 2.813289 9.220890 10.388510 2.582202 3.114046 4.526274 4.817882 5.458130 5.161945 7.064562 6.846173 7.746183 7.954965 1.795993 1.795855 0.000000 2.708995 3.529377 4.148770 2.182971 5.650952 6.591087 8.053482 2.747509 1.104114 9.111930 10.537037 3.843423 4.329628 3.895490 4.241773 6.139075 5.905114 6.628451 6.435120 8.243221 8.401195 3.758434 2.523211 3.110322 0.000000 2.759447 2.859521 2.822618 2.207295 4.309964 5.007321 6.510676 3.512260 1.106046 7.452377 8.914506 3.270950 3.849179 2.308031 2.928761 4.983772 4.661050 5.037224 4.744978 6.760107 6.971543 4.358283 3.774766 3.847878 1.787677 0.000000 3.448494 2.842292 3.465536 2.203054 4.753784 5.752665 7.102185 2.847514 1.105986 8.218257 9.565497 2.675414 3.842416 3.028635 4.013711 5.405520 4.714412 6.075694 5.488634 7.086337 7.557743 3.857667 3.199771 2.670680 1.793425 1.786629 0.000000 7.888098 6.687877 5.278060 7.863689 4.253284 2.805930 2.178510 9.174060 8.182813 1.109336 2.181868 7.050448 6.795035 5.417390 5.164827 4.456186 4.788048 2.583867 3.116724 3.093614 2.536448 9.197640 10.008245 9.482619 9.134271 7.465819 8.442093 0.000000 8.225115 6.674387 5.286409 7.896983 4.248369 2.812149 2.178256 9.192670 7.991311 1.109257 2.182175 6.785882 6.982559 5.144308 5.485920 4.783359 4.432832 3.147520 2.576862 2.530398 3.093428 9.361393 10.063049 9.312706 8.997547 7.277958 8.030366 1.774749 0.000000 0.991832 2.686610 2.772390 2.035156 4.142193 4.956517 6.373014 3.260834 2.648948 7.401237 8.796625 3.710371 3.001627 3.175629 2.140609 4.276980 4.882250 4.627331 5.212943 6.879412 6.452734 3.538678 3.513583 4.156072 2.990025 2.511078 3.670690 7.183810 7.576837 0.000000 9.410804 7.850503 6.719433 9.251036 5.316711 4.280740 2.842030 10.330656 9.808842 2.197821 1.106500 8.026967 7.713025 7.053688 6.822934 5.194520 5.510395 4.467026 4.809759 3.168516 2.611363 10.166545 11.292387 10.517739 10.835924 9.285256 9.941256 2.548001 3.108240 8.883544 0.000000 9.698651 7.841100 6.727950 9.281575 5.314835 4.286484 2.843659 10.349505 9.650542 2.198310 1.106524 7.796435 7.881993 6.846636 7.072307 5.481640 5.205067 4.818406 4.478109 2.620045 3.160105 10.318124 11.343438 10.366153 10.722035 9.135621 9.593834 3.108373 2.548083 9.207938 1.785635 0.000000 10.191093 8.660476 7.362853 9.986284 6.098338 4.781465 3.540034 11.196382 10.292542 2.204901 1.105619 8.799516 8.727566 7.444766 7.466916 6.263149 6.269065 4.943019 4.934873 3.821569 3.816364 11.186765 12.117536 11.349969 11.307990 9.631281 10.375349 2.529894 2.531242 9.561649 1.787346 1.787297 0.000000 C10H22O 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 0 136.1064 AuxInfo=1/0/N:11,8,9,10,7,6,5,3,2,4,1/E:(2,3)/rA:33OCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s5;s6;s4;s4;s7;s10;s2;s2;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4264940 0.2605698 0.2581269 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= 6105 NPrTT= 29700 LenC2= 5454 LenP2D= 17943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.47D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -468.475952063597 -468.584079161566 -0.108127097968 -468.830320539305 -0.246241377739 -468.837239480858 -0.006918941554 -468.841545086823 -0.004305605964 -468.841557509648 -0.000012422826 -468.841560955548 -0.000003445900 -468.841388303577 0.000172651971 -468.841388504316 -0.000000200739 -468.841388501095 0.000000003221 -468.841388525059 -0.000000023964 -468.841388525352 -0.000000000292 -468.841388525443 -0.000000000091 -468.841388525441 0.000000000002 -468.841388525 14 4.662235539390e+02 -2.340446122120e+03 7.797950300208e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182124. IVT= 92184 IEndB= 92184 NGot= 4160749568 MDV= 4089429305 LenX= 4089429305 LenY= 4089405148 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= 11935 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73099475. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 4.90D-15 1.00D-09 XBig12= 9.31D+01 2.49D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 4.90D-15 1.00D-09 XBig12= 4.55D+00 2.99D-01. 99 vectors produced by pass 2 Test12= 4.90D-15 1.00D-09 XBig12= 9.31D-03 8.45D-03. 97 vectors produced by pass 3 Test12= 4.90D-15 1.00D-09 XBig12= 8.46D-07 8.14D-05. 34 vectors produced by pass 4 Test12= 4.90D-15 1.00D-09 XBig12= 2.83D-11 5.67D-07. 3 vectors produced by pass 5 Test12= 4.90D-15 1.00D-09 XBig12= 1.04D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.032 -1.825 101.747 -1.627 0.815 97.918 171.094 -2.856 164.474 0.695 2.786 172.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT825.300S 2017-04-29T14:01:31.000+02:00 -18.74423 -9.95204 -9.89276 -9.88888 -9.88780 -9.88725 -9.88682 -9.88527 -9.88187 -9.87854 -9.87477 -0.91144 -0.73177 -0.71427 -0.69001 -0.65104 -0.61791 -0.60099 -0.55117 -0.51679 -0.51124 -0.49644 -0.43192 -0.42625 -0.40582 -0.39426 -0.38728 -0.37133 -0.36733 -0.35665 -0.34326 -0.33289 -0.32822 -0.32546 -0.31455 -0.30439 -0.30004 -0.29284 -0.28534 -0.27892 -0.27747 -0.27245 -0.26892 -0.25459 -0.20734 0.04521 0.08188 0.08929 0.09455 0.10141 0.10197 0.11533 0.12388 0.12707 0.13617 0.14369 0.14518 0.15088 0.15631 0.16150 0.16891 0.17909 0.17935 0.18620 0.18817 0.19117 0.19818 0.20277 0.20829 0.21028 0.21592 0.23112 0.23316 0.23729 0.24183 0.25571 0.26388 0.26602 0.28045 0.28596 0.30028 0.30464 0.30775 0.31737 0.32789 0.33227 0.34416 0.35256 0.36741 0.37769 0.38607 0.39687 0.40822 0.42059 0.42658 0.44296 0.45325 0.48766 0.49147 0.49963 0.50799 0.53122 0.54383 0.55859 0.56644 0.61704 0.69306 0.75341 0.77645 0.84494 0.85619 0.86463 0.89579 0.91294 0.94719 0.95280 0.97255 0.98209 0.99057 0.99894 1.02055 1.03964 1.04814 1.06640 1.08027 1.08443 1.10501 1.11019 1.13167 1.14032 1.14889 1.17088 1.17802 1.18977 1.19490 1.22596 1.24460 1.27748 1.30770 1.33518 1.42357 1.53508 1.69310 22.46970 22.53408 22.57790 22.61578 22.64071 22.65126 22.65249 22.67206 22.68760 22.69454 41.53233 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.461227 -0.413615 -0.394388 0.306587 -0.377477 -0.374536 -0.353182 -0.717649 -0.748359 -0.356827 -0.696040 0.189252 0.212256 0.210967 0.169996 0.196961 0.192203 0.189523 0.189263 0.187999 0.189325 0.228710 0.228889 0.198064 0.232450 0.216407 0.208709 0.195046 0.194835 0.320385 0.210168 0.209752 0.215554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.140843 -0.012108 -0.013424 0.306587 0.011687 0.004250 0.024142 -0.061987 -0.090793 0.033054 -0.060566 0.00000 -5.66627825e-01 2.09100085e-01 -5.50988581e-01 1.41032403e+02 -1.82452266e+00 1.01747316e+02 -1.62685148e+00 8.15346310e-01 9.79182417e+01 -34.4391 -7.1289 -0.0009 -0.0006 0.0005 2.4916 22.9539 33.0031 58.5951 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.0805 32.6675 58.3977 70.8605 84.4305 128.5507 132.3530 149.4935 190.4396 208.4112 230.8009 240.2744 260.1492 288.1232 328.7839 351.0984 395.3970 405.8302 432.0162 483.0047 526.5982 719.0358 727.2065 741.9654 754.9453 814.7920 870.4012 888.0750 893.9419 926.8455 936.8301 980.0643 995.5949 1004.7090 1026.7336 1049.6560 1066.5939 1078.9813 1080.2939 1097.7339 1123.0970 1182.7969 1202.1798 1213.6890 1233.6032 1248.5627 1261.0525 1280.0256 1283.9529 1293.4785 1296.1363 1307.2661 1321.0388 1346.4320 1352.2404 1363.0908 1377.5952 1387.3908 1392.2817 1441.5171 1456.0880 1458.4644 1461.2177 1465.8008 1467.3025 1472.4391 1474.2152 1477.0667 1481.1978 1486.7430 1487.3922 2941.4304 2949.3444 2952.1956 2959.2943 2967.1429 2969.7320 2971.3994 2977.0030 2984.0861 2990.2884 2993.2856 3003.8288 3019.2554 3032.7577 3042.9377 3068.0167 3068.0410 3070.4307 3084.5514 3092.3064 3095.8600 3544.9213 1.7540 3.3353 3.3740 1.6607 2.7778 1.7906 2.2632 3.2114 1.0798 2.9851 1.1118 1.1769 2.4414 1.1260 2.3527 2.7556 2.7035 2.6995 2.9101 2.7930 2.9182 1.0662 1.1118 4.0968 1.1789 1.2820 2.5161 1.8862 1.4251 1.4257 1.6603 1.4765 1.3074 2.8204 2.7419 2.2762 1.5996 2.1509 2.1590 1.5847 2.2722 2.0309 1.8188 1.3348 1.8528 1.6296 1.3111 1.1661 1.1052 1.2265 1.3053 1.1663 1.5129 1.5355 1.6926 1.6020 1.3070 1.2167 1.2229 1.0762 1.0603 1.0726 1.0707 1.0804 1.0500 1.0738 1.0733 1.0432 1.0831 1.0529 1.0870 1.0620 1.0587 1.0590 1.0593 1.0587 1.0583 1.0364 1.0370 1.0962 1.0358 1.0957 1.0998 1.1034 1.1039 1.1036 1.1001 1.0992 1.0993 1.0998 1.0997 1.0996 1.0654 0.0002 0.0021 0.0068 0.0049 0.0117 0.0174 0.0234 0.0423 0.0231 0.0764 0.0349 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