Gaussian 09 GINC-KIMIK2022 CBGUSER 000173489 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,11,12,10,8,9,6,7,13,5,3,4,2,1/E:(2,3)(5,6)(7,8)(11,12)/CRV:9.3,13.1/rA:34OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8s9;s3;s4;s1s2;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19792.inp" -scrdir="/scratch/" chk=000173489.chk nprocshared=4 mem=7500MB #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 000173489 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 5 13 13 5 6 8 11 5 7 9 12 15 7 16 17 18 19 10 20 21 10 22 23 24 25 26 27 28 29 30 31 14 32 33 34 1.4152 1.3703 1.2236 1.5384 1.5454 1.5492 1.5281 1.5381 1.5445 1.5494 1.5279 1.1001 1.5406 1.0971 1.0953 1.0953 1.097 1.5304 1.0975 1.0954 1.5303 1.0976 1.0975 1.0962 1.0972 1.0947 1.098 1.093 1.0954 1.0955 1.0956 1.4987 1.093 1.0918 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 8 5 5 5 7 7 9 1 1 1 3 3 4 3 3 3 7 7 16 4 4 4 6 6 18 3 3 3 10 10 20 4 4 4 10 10 22 8 8 8 9 9 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 2 13 13 13 32 32 33 1 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 6 8 11 8 11 11 7 9 12 9 12 12 3 4 15 4 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 14 14 32 33 34 33 34 34 116.0474 101.3361 110.1043 112.5944 110.9632 111.9477 109.6769 101.3981 110.1642 112.2966 110.9262 112.191 109.6508 113.7336 112.5215 108.8482 100.7963 111.1914 109.5453 105.6169 111.0678 112.4887 108.9121 111.6901 107.0716 105.5432 112.4732 111.1951 111.6775 108.9226 107.0397 113.1204 109.9651 110.2929 108.5883 108.6931 105.9093 113.1405 109.6636 110.1956 108.7578 108.7083 106.1225 112.9816 109.9587 108.966 109.9644 108.9509 105.7529 112.1617 109.1872 113.44 106.0086 110.5353 104.9771 111.2323 110.9583 111.3002 107.9477 107.588 107.6458 125.8137 110.1323 124.054 109.8191 110.1206 109.2732 110.5791 108.2592 108.7484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 8 8 8 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 9 9 9 3 3 3 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 5 5 5 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 3 4 15 2 14 1 4 15 1 4 15 1 4 15 7 16 17 7 16 17 7 16 17 10 20 21 10 20 21 10 20 21 26 27 28 26 27 28 26 27 28 1 3 15 1 3 15 1 3 15 6 18 19 6 18 19 6 18 19 10 22 23 10 22 23 10 22 23 29 30 31 29 30 31 29 30 31 4 18 19 4 18 19 4 18 19 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 32 33 34 32 33 34 -63.7882 -177.6058 60.7769 -30.0037 149.9717 -168.3247 -47.6743 68.3794 -50.8122 69.8383 -174.108 71.9188 -167.4308 -51.377 29.2468 -88.679 151.3236 -87.6398 154.4345 34.437 149.4622 31.5365 -88.461 -57.9438 -179.5362 64.0229 53.4264 -68.1661 175.3931 177.6261 56.0337 -60.4071 45.5755 162.7714 -80.5413 -67.8299 49.3661 166.0534 168.5459 -74.2581 42.4292 169.2723 47.7631 -69.5078 51.7449 -69.7643 172.9649 -70.7873 167.7034 50.4326 -29.3828 -151.386 88.5786 87.5901 -34.4132 -154.4485 -149.398 88.5988 -31.4366 57.7797 -63.8263 179.7089 -53.678 -175.2841 68.2511 -178.144 60.2499 -56.2149 64.3103 -175.5026 -55.6516 177.7603 -62.0526 57.7983 -58.5119 61.6752 -178.4738 0.0757 122.5902 -119.4002 119.4372 -118.0482 -0.0387 -122.5131 0.0014 118.011 40.5352 163.805 -80.7135 162.8988 -73.8313 41.6502 -82.3235 40.9463 156.4278 -40.444 -163.7107 80.8132 81.67 -41.5967 -157.0729 -163.2026 73.5307 -41.9455 55.1295 -66.8725 173.7389 -124.8947 113.1033 -6.2852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7490 LenP2D= 25752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00299 0.00352 0.00399 0.00506 0.00782 0.00866 0.01352 0.01761 0.02107 0.02335 0.02817 0.03583 0.03654 0.03863 0.03927 0.04117 0.04573 0.04788 0.04807 0.04924 0.05237 0.05324 0.05419 0.05491 0.05506 0.05535 0.05550 0.05628 0.06052 0.07068 0.07161 0.07212 0.07318 0.07406 0.07512 0.07910 0.08224 0.08257 0.08348 0.08423 0.09162 0.09956 0.10082 0.11861 0.12870 0.12953 0.15614 0.15970 0.15994 0.15998 0.16002 0.16005 0.16017 0.16191 0.16323 0.16895 0.17522 0.24218 0.24956 0.25469 0.25665 0.25922 0.26016 0.26464 0.27046 0.27971 0.28749 0.29304 0.29593 0.30295 0.30771 0.33340 0.33789 0.33938 0.33958 0.33963 0.33977 0.34021 0.34034 0.34101 0.34160 0.34183 0.34191 0.34192 0.34207 0.34245 0.34262 0.34335 0.34461 0.34573 0.34600 0.35770 0.44438 0.55207 0.92803 RFO step: Lambda=-6.65475162D-08. 1 2 0.00078150 0.00000066 0.00000059 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.81073 2.64855 2.36460 2.93843 2.95946 2.94308 2.90775 2.93369 2.96031 2.94472 2.90761 2.09402 2.97110 2.08994 2.08835 2.08799 2.09007 2.92708 2.09419 2.09257 2.92730 2.09214 2.09405 2.09215 2.09330 2.08958 2.09076 2.09102 2.09063 2.09081 2.09096 2.86278 2.08437 2.08718 2.07763 2.06175 1.73576 1.90125 1.97304 1.93508 1.97650 1.93319 1.73618 1.90276 1.97061 1.93437 1.97719 1.93371 1.96630 1.94649 1.87849 1.81164 1.92704 1.93458 1.85336 1.91581 1.93602 1.92831 1.96237 1.86857 1.85312 1.93644 1.91622 1.96282 1.92746 1.86839 1.96282 1.90265 1.89084 1.91955 1.91468 1.87079 1.96244 1.89013 1.90260 1.91620 1.91889 1.87111 1.95169 1.91957 1.90827 1.91928 1.90820 1.85423 1.94331 1.93519 1.93918 1.88643 1.87955 1.87756 1.93673 1.93715 1.94208 1.87925 1.88335 1.88278 2.16407 1.91864 2.20047 1.92658 1.91776 1.91480 1.87330 1.92199 1.90897 -1.95110 2.30287 0.17739 -0.00324 3.13384 -2.94393 -0.83565 1.23846 -0.91870 1.18958 -3.01950 1.23835 -2.93656 -0.86246 0.49572 -1.58895 2.63278 -1.50359 2.69493 0.63347 2.59411 0.50944 -1.55202 -1.03187 3.11767 1.08738 0.86107 -1.27257 2.98032 3.07074 0.93710 -1.09320 0.93405 3.03510 -1.16098 -1.02328 1.07777 -3.11831 3.07340 -1.10874 0.97837 2.95776 0.83619 -1.23273 0.93259 -1.18897 3.02529 -1.22454 2.93708 0.86816 -0.49802 -2.63572 1.58572 1.50294 -0.63476 -2.69650 -2.59410 1.55139 -0.51035 1.03042 -1.09001 -3.12027 -0.86345 -2.98387 1.26905 -3.07387 1.08889 -0.94138 1.13962 -3.05465 -0.95772 3.09636 -1.09791 0.99901 -1.00032 1.08860 -3.09767 0.00088 2.12177 -2.07549 2.07736 -2.08494 0.00098 -2.11939 0.00150 2.08742 0.81683 2.95452 -1.29897 2.94088 -1.20461 0.82508 -1.28876 0.84893 2.87862 -0.81509 -2.95295 1.30076 1.29040 -0.84746 -2.87694 -2.93834 1.20699 -0.82249 0.90201 -1.16070 3.02314 -2.24422 1.97626 -0.12309 0.00014 0.00002 0.00006 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00021 -0.00002 0.00001 -0.00001 0.00004 0.00005 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00005 0.00001 0.00000 0.00002 -0.00005 -0.00007 0.00004 0.00014 0.00002 -0.00010 -0.00002 -0.00001 0.00001 0.00005 -0.00003 0.00002 -0.00004 0.00022 -0.00004 -0.00013 0.00000 -0.00008 0.00004 -0.00002 -0.00005 -0.00005 0.00006 0.00005 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-0.00001 0.00002 -0.00002 -0.00002 0.00002 -0.00004 -0.00002 0.00003 0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00011 -0.00002 -0.00009 0.00000 -0.00002 -0.00005 0.00004 0.00000 0.00004 -0.00075 -0.00069 -0.00082 -0.00034 -0.00038 -0.00017 -0.00025 0.00001 -0.00009 -0.00016 0.00009 -0.00003 -0.00011 0.00015 0.00029 0.00022 0.00026 0.00019 0.00012 0.00016 0.00010 0.00002 0.00006 0.00022 0.00013 0.00012 0.00020 0.00011 0.00010 0.00025 0.00016 0.00015 -0.00042 -0.00045 -0.00042 -0.00021 -0.00024 -0.00021 -0.00033 -0.00036 -0.00033 -0.00022 0.00003 -0.00020 -0.00022 0.00002 -0.00021 -0.00016 0.00008 -0.00015 0.00021 0.00016 0.00023 0.00010 0.00005 0.00012 0.00026 0.00021 0.00028 0.00015 0.00012 0.00012 0.00028 0.00025 0.00025 0.00007 0.00004 0.00004 -0.00016 -0.00017 -0.00015 -0.00024 -0.00025 -0.00024 -0.00005 -0.00006 -0.00005 -0.00031 -0.00028 -0.00031 -0.00032 -0.00030 -0.00033 -0.00021 -0.00019 -0.00022 -0.00007 -0.00007 -0.00008 0.00005 0.00005 0.00004 0.00006 0.00005 0.00005 -0.00016 -0.00018 -0.00016 -0.00013 -0.00015 -0.00013 -0.00012 -0.00014 -0.00012 0.00057 0.00053 0.00054 0.00053 0.00050 0.00050 0.00041 -0.00001 0.00007 -0.00008 0.00003 0.00013 0.00008 0.00002 0.00005 0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00000 0.00001 0.00004 0.00001 0.00000 0.00004 0.00002 0.00002 0.00003 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00017 0.00015 0.00003 0.00010 -0.00013 0.00001 -0.00012 -0.00006 0.00002 0.00004 0.00013 -0.00003 -0.00003 -0.00004 -0.00019 0.00008 0.00002 0.00018 -0.00008 -0.00008 -0.00010 0.00017 0.00008 0.00001 0.00009 -0.00002 -0.00006 0.00007 -0.00001 -0.00006 0.00000 0.00012 -0.00015 0.00007 -0.00005 0.00001 -0.00006 -0.00001 -0.00003 0.00005 0.00004 0.00001 -0.00010 0.00008 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00008 0.00005 0.00006 -0.00002 0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00005 0.00006 0.00006 -0.00012 0.00004 0.00002 -0.00007 0.00006 -0.00003 -0.00001 0.00157 0.00152 0.00145 0.00026 0.00013 -0.00038 -0.00039 -0.00013 -0.00029 -0.00030 -0.00004 -0.00014 -0.00015 0.00011 0.00051 0.00040 0.00050 0.00040 0.00029 0.00038 0.00040 0.00029 0.00038 0.00021 0.00003 0.00004 0.00013 -0.00004 -0.00004 0.00005 -0.00012 -0.00012 -0.00101 -0.00101 -0.00101 -0.00074 -0.00073 -0.00074 -0.00079 -0.00078 -0.00078 0.00003 0.00003 -0.00012 0.00005 0.00006 -0.00010 0.00012 0.00012 -0.00003 0.00036 0.00023 0.00036 0.00025 0.00012 0.00025 0.00035 0.00023 0.00035 0.00034 0.00032 0.00033 0.00049 0.00048 0.00048 0.00031 0.00029 0.00030 -0.00025 -0.00025 -0.00026 -0.00031 -0.00031 -0.00032 -0.00017 -0.00017 -0.00018 -0.00055 -0.00047 -0.00052 -0.00059 -0.00052 -0.00057 -0.00041 -0.00034 -0.00038 0.00013 0.00014 0.00016 0.00034 0.00035 0.00036 0.00036 0.00037 0.00039 -0.00045 -0.00049 -0.00047 -0.00047 -0.00051 -0.00049 -0.00040 -0.00044 -0.00042 0.00073 0.00063 0.00067 0.00060 0.00049 0.00054 2.81114 2.64854 2.36467 2.93836 2.95949 2.94320 2.90783 2.93370 2.96036 2.94474 2.90759 2.09401 2.97115 2.08997 2.08835 2.08802 2.09009 2.92707 2.09419 2.09259 2.92731 2.09218 2.09405 2.09216 2.09334 2.08959 2.09077 2.09106 2.09065 2.09083 2.09099 2.86282 2.08439 2.08719 2.07765 2.06176 1.73560 1.90140 1.97308 1.93518 1.97637 1.93320 1.73606 1.90270 1.97063 1.93441 1.97732 1.93368 1.96627 1.94645 1.87829 1.81171 1.92706 1.93475 1.85328 1.91573 1.93591 1.92847 1.96245 1.86858 1.85320 1.93642 1.91617 1.96288 1.92745 1.86833 1.96282 1.90278 1.89069 1.91962 1.91463 1.87080 1.96238 1.89012 1.90257 1.91625 1.91892 1.87113 1.95159 1.91965 1.90830 1.91929 1.90821 1.85419 1.94329 1.93512 1.93923 1.88649 1.87953 1.87758 1.93671 1.93719 1.94211 1.87924 1.88335 1.88273 2.16413 1.91870 2.20035 1.92662 1.91778 1.91473 1.87335 1.92196 1.90896 -1.94953 2.30439 0.17884 -0.00298 3.13397 -2.94430 -0.83604 1.23833 -0.91899 1.18927 -3.01955 1.23821 -2.93671 -0.86235 0.49624 -1.58854 2.63329 -1.50319 2.69521 0.63386 2.59450 0.50972 -1.55163 -1.03167 3.11771 1.08741 0.86121 -1.27260 2.98029 3.07079 0.93698 -1.09332 0.93303 3.03409 -1.16199 -1.02402 1.07704 -3.11904 3.07261 -1.10952 0.97759 2.95778 0.83622 -1.23285 0.93265 -1.18891 3.02520 -1.22442 2.93721 0.86813 -0.49766 -2.63548 1.58608 1.50319 -0.63463 -2.69625 -2.59375 1.55162 -0.51000 1.03076 -1.08968 -3.11994 -0.86295 -2.98340 1.26953 -3.07356 1.08918 -0.94108 1.13938 -3.05489 -0.95799 3.09605 -1.09822 0.99869 -1.00048 1.08843 -3.09785 0.00033 2.12130 -2.07601 2.07676 -2.08545 0.00042 -2.11980 0.00116 2.08704 0.81696 2.95466 -1.29882 2.94122 -1.20427 0.82544 -1.28840 0.84930 2.87901 -0.81554 -2.95344 1.30029 1.28993 -0.84798 -2.87743 -2.93874 1.20655 -0.82291 0.90274 -1.16007 3.02381 -2.24362 1.97675 -0.12255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000013 0.005209 0.000781 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.036070e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 14 5 13 13 5 6 8 11 5 7 9 12 15 7 16 17 18 19 10 20 21 10 22 23 24 25 26 27 28 29 30 31 14 32 33 34 1.4874 1.4016 1.2513 1.555 1.5661 1.5574 1.5387 1.5524 1.5665 1.5583 1.5386 1.1081 1.5722 1.1059 1.1051 1.1049 1.106 1.5489 1.1082 1.1073 1.5491 1.1071 1.1081 1.1071 1.1077 1.1058 1.1064 1.1065 1.1063 1.1064 1.1065 1.5149 1.103 1.1045 1.0994 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 5 6 6 8 5 5 5 7 7 9 1 1 1 3 3 4 3 3 3 7 7 16 4 4 4 6 6 18 3 3 3 10 10 20 4 4 4 10 10 22 8 8 8 9 9 24 3 3 3 26 26 27 4 4 4 29 29 30 1 1 2 13 13 13 32 32 33 1 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 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 6 8 11 8 11 11 7 9 12 9 12 12 3 4 15 4 15 15 7 16 17 16 17 17 6 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 2 14 14 32 33 34 33 34 34 118.1296 99.452 108.9337 113.0471 110.8718 113.2453 110.7635 99.4758 109.02 112.9077 110.8313 113.2847 110.7932 112.6605 111.5259 107.6293 103.7991 110.4113 110.8431 106.1895 109.7679 110.9257 110.484 112.4358 107.0613 106.1758 110.9498 109.7915 112.461 110.4353 107.051 112.4615 109.014 108.3373 109.9823 109.7031 107.1883 112.4398 108.2967 109.0107 109.79 109.944 107.207 111.8235 109.9832 109.3361 109.9665 109.3316 106.2393 111.3437 110.8785 111.1068 108.0847 107.6904 107.5765 110.9664 110.9908 111.2728 107.6733 107.9078 107.8756 123.9918 109.93 126.0776 110.3847 109.8793 109.7101 107.332 110.1221 109.3761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 6 6 6 8 8 8 11 11 11 5 5 5 8 8 8 11 11 11 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 8 8 8 7 7 7 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 5 7 7 7 12 12 12 5 5 5 7 7 7 9 9 9 3 3 3 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 5 5 5 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 3 4 15 2 14 1 4 15 1 4 15 1 4 15 7 16 17 7 16 17 7 16 17 10 20 21 10 20 21 10 20 21 26 27 28 26 27 28 26 27 28 1 3 15 1 3 15 1 3 15 6 18 19 6 18 19 6 18 19 10 22 23 10 22 23 10 22 23 29 30 31 29 30 31 29 30 31 4 18 19 4 18 19 4 18 19 9 24 25 9 24 25 9 24 25 8 24 25 8 24 25 8 24 25 32 33 34 32 33 -111.79 131.9449 10.1634 -0.1854 179.5557 -168.6745 -47.8791 70.9583 -52.6376 68.1578 -173.0048 70.952 -168.2526 -49.4152 28.4028 -91.04 150.8474 -86.1493 154.4079 36.2954 148.6313 29.1885 -88.9241 -59.1219 178.6296 62.302 49.3358 -72.9126 170.7598 175.9404 53.6919 -62.6357 53.5171 173.8983 -66.5191 -58.6296 61.7517 -178.6658 176.0927 -63.526 56.0565 169.4669 47.9103 -70.6301 53.4336 -68.123 173.3366 -70.161 168.2824 49.742 -28.5347 -151.0155 90.8551 86.112 -36.3688 -154.4982 -148.6308 88.8883 -29.2411 59.0386 -62.4528 -178.7785 -49.4719 -170.9633 72.711 -176.1198 62.3887 -53.937 65.2957 -175.0184 -54.8736 177.4083 -62.9057 57.2391 -57.314 62.3719 -177.4833 0.0504 121.5686 -118.9171 119.0239 -119.458 0.0564 -121.4321 0.0861 119.6004 46.801 169.2817 -74.4257 168.5002 -69.0191 47.2735 -73.8404 48.6403 164.9329 -46.7014 -169.1916 74.5279 73.9343 -48.5559 -164.8364 -168.3543 69.1555 -47.125 51.6813 -66.5031 173.213 -128.5842 113.2313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,11,12,10,8,9,6,7,13,5,3,4,2,1/E:(2,3)(5,6)(7,8)(11,12)/CRV:9.3,13.1/rA:34OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8s9;s3;s4;s1s2;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310216 0.000000 2.474317 3.240105 0.000000 2.456889 4.289882 2.370489 0.000000 1.415217 2.783500 1.538443 1.538147 0.000000 3.692709 4.490315 1.545400 2.456431 2.385317 0.000000 3.685234 5.029603 2.458363 1.544483 2.385434 1.540592 0.000000 2.895793 4.085189 1.549220 2.906782 2.530884 2.549795 3.231052 0.000000 2.881780 5.021446 2.906960 1.549450 2.531754 3.228093 2.548664 2.551989 0.000000 3.399143 5.177840 2.569825 2.570281 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|34 H 1S|2S 1.13225 0.85938 0.94033 0.89207 1.00629 1.19656 1.27150 0.12491 0.40220 0.40906 1.13248 0.85918 0.97366 0.85463 1.25709 1.03114 1.11223 0.39799 0.32324 0.26684 1.17432 0.81391 0.72622 0.45955 0.87279 0.85461 0.86686 -0.02720 -0.04497 -0.13272 1.17432 0.81390 0.72428 0.47742 0.84505 0.87700 0.87066 -0.03886 -0.06392 -0.07810 1.17436 0.81387 0.73586 0.61793 0.80755 0.86922 0.90731 0.01028 0.09293 0.19966 1.17425 0.81413 0.72118 0.64393 0.86941 0.89059 0.91867 0.12379 0.15426 0.24342 1.17425 0.81414 0.72106 0.63285 0.90107 0.85811 0.91950 0.17515 0.08715 0.25727 1.17426 0.81411 0.72283 0.63752 0.89773 0.91183 0.86518 0.16490 0.18698 0.11110 1.17426 0.81414 0.72249 0.63551 0.92639 0.88875 0.86033 0.22204 0.14049 0.10656 1.17424 0.81419 0.72240 0.61861 0.89464 0.87636 0.90958 0.17399 0.10634 0.16012 1.17420 0.81418 0.72466 0.72943 0.90245 0.90234 0.92717 0.16586 0.21879 0.26548 1.17421 0.81422 0.72514 0.72003 0.92560 0.89166 0.91340 0.24315 0.17944 0.22823 1.17457 0.81393 0.80935 0.21629 0.82451 0.74901 0.89370 0.08940 0.11886 0.05911 1.17414 0.81428 0.72894 0.70103 0.92609 0.94199 0.89568 0.19218 0.21399 0.17982 0.51916 0.20809 0.51970 0.24021 0.51947 0.26614 0.51975 0.26376 0.51997 0.24366 0.51872 0.26518 0.52168 0.27563 0.51703 0.26146 0.51935 0.27088 0.51922 0.27388 0.52142 0.26717 0.51339 0.24200 0.51691 0.26742 0.51903 0.26503 0.51425 0.25725 0.51537 0.26727 0.51584 0.27193 0.50771 0.24477 0.50945 0.24944 0.50889 0.24690 1.5071 0.0187 1.7236 2.2897 -87.1958 -86.5438 -86.0091 -2.9140 -7.0973 -0.3149 -0.6129 0.0391 0.5738 -2.9140 -7.0973 -0.3149 -3.6150 3.3196 -6.3066 -5.2542 10.6048 22.0048 1.5392 1.4334 0.0081 0.2181 -1739.4927 -928.5229 -683.2732 -44.2165 -36.0077 -33.1770 3.0460 10.3966 2.1591 -437.9514 -430.0085 -272.3215 -0.1665 8.9724 -7.3835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,11,12,10,8,9,6,7,13,5,3,4,2,1/E:(2,3)(5,6)(7,8)(11,12)/CRV:9.3,13.1/rA:34OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8s9;s3;s4;s1s2;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343297 0.000000 2.532244 3.837067 0.000000 2.513333 4.078437 2.445300 0.000000 1.487375 2.815755 1.554951 1.552440 0.000000 3.757331 4.834202 1.566078 2.509629 2.381236 0.000000 3.749252 4.959320 2.509496 1.566527 2.380089 1.572241 0.000000 2.921371 4.822277 1.557408 2.949268 2.532774 2.572170 3.263798 0.000000 2.906446 5.027920 2.950142 1.558280 2.532803 3.263414 2.572631 2.565690 0.000000 3.462323 5.621826 2.582261 2.582758 3.015568 2.964654 2.965672 1.548942 1.549061 0.000000 3.174139 3.717445 1.538715 3.853117 2.580481 2.592749 3.839935 2.547993 4.426350 3.935626 0.000000 3.141094 4.217974 3.852523 1.538640 2.576244 3.840365 2.593650 4.424877 2.549107 3.936475 5.102316 0.000000 1.401553 1.251292 3.528558 3.658675 2.478369 4.744774 4.807635 4.143849 4.262862 4.851447 3.668537 3.923717 0.000000 2.388896 2.468455 4.710672 4.785761 3.787493 6.056801 6.094590 4.941082 5.018556 5.579972 4.796699 4.947592 1.514916 0.000000 2.106776 2.309786 2.201732 2.205029 1.108106 2.692948 2.694224 3.503187 3.506892 4.064306 2.764228 2.768465 2.498481 3.988088 0.000000 4.289374 4.833354 2.201656 3.254018 2.883393 1.105950 2.216314 3.486798 4.264006 4.058926 2.646151 4.356989 5.021267 6.436962 2.768836 0.000000 4.584090 5.842397 2.215880 3.288875 3.330885 1.105109 2.240409 2.662758 3.644442 2.931847 3.099105 4.683377 5.662397 6.881597 3.773278 1.778079 0.000000 4.574656 6.001564 3.289745 2.216441 3.330120 2.240580 1.104919 3.647069 2.663579 2.934980 4.683575 3.099937 5.743805 6.933381 3.774716 2.971121 2.416144 0.000000 4.277954 5.017745 3.252661 2.202408 2.881042 2.215741 1.106017 4.263493 3.487991 4.060051 4.354924 2.648088 5.108672 6.489030 2.769461 2.345429 2.971293 1.777862 0.000000 3.942708 5.662538 2.185915 3.922390 3.494732 2.910445 3.910802 1.108197 3.515035 2.191006 2.730139 5.439385 5.063032 5.823940 4.350163 3.719166 2.617576 4.164878 4.900139 0.000000 2.552724 4.520703 2.176434 3.423825 2.764172 3.514606 4.104620 1.107340 2.925921 2.186773 2.791671 4.729202 3.657467 4.171995 3.741520 4.333724 3.737585 4.570369 5.048173 1.783138 0.000000 2.535500 4.765262 3.426952 2.176497 2.765631 4.105563 3.514879 2.927860 1.107112 2.187827 4.733889 2.790163 3.808436 4.275350 3.746562 5.050166 4.569196 3.737722 4.334281 3.948751 2.861117 0.000000 3.924290 5.957106 3.921819 2.186584 3.493981 3.908077 2.908912 3.514410 1.108126 2.190565 5.439353 2.733294 5.227718 5.935832 4.354212 4.898377 4.159293 2.615464 3.719269 4.336166 3.947022 1.783111 0.000000 4.075600 6.353082 3.529711 3.530098 3.944223 4.037720 4.038729 2.190210 2.190100 1.107117 4.731835 4.732604 5.438032 5.909557 5.033508 5.126471 3.881940 3.885161 5.127745 2.590150 2.455359 2.456011 2.590351 0.000000 4.343520 6.341066 2.942795 2.943936 3.582426 2.749915 2.751451 2.182319 2.182365 1.107727 4.292623 4.294825 5.712754 6.576727 4.501489 3.832681 2.393598 2.397841 3.834600 2.442206 3.086027 3.086514 2.440745 1.771633 0.000000 3.522909 3.389008 2.197468 4.127627 2.803155 2.852736 3.998119 3.520025 5.020888 4.768871 1.105758 5.166326 3.715494 4.994243 2.528908 2.493789 3.542493 4.960574 4.233029 3.775227 3.783903 5.349863 5.992162 5.658542 5.056769 0.000000 4.185176 4.800030 2.192068 4.619096 3.538068 2.870408 4.343703 2.832492 5.037008 4.243488 1.106384 5.976208 4.742911 5.784764 3.772336 2.866054 2.998032 5.032284 4.905742 2.559585 3.214779 5.448601 5.988489 4.960622 4.415274 1.790621 0.000000 2.940985 3.430127 2.195058 4.310395 2.901314 3.554653 4.635036 2.775630 4.706758 4.248691 1.106520 5.470900 3.220385 4.092451 3.163572 3.713862 4.054817 5.481203 5.194767 3.018043 2.563566 4.763794 5.790251 4.870233 4.825890 1.786251 1.785458 0.000000 2.888426 3.997391 4.300917 2.193062 2.884916 4.629311 3.553785 4.701495 2.784343 4.253405 5.458333 1.106313 3.518672 4.271517 3.150940 5.187553 5.477508 4.059900 3.711466 5.786124 4.753615 2.569342 3.036841 4.877373 4.833064 5.577088 6.409364 5.612755 0.000000 4.147566 5.320405 4.622283 2.193442 3.535957 4.353359 2.882304 5.034891 2.825691 4.241022 5.980645 1.106409 5.002551 5.943041 3.782224 4.919816 5.040628 3.008828 2.884916 5.989728 5.440129 3.199420 2.553187 4.954874 4.418159 6.085355 6.765088 6.421827 1.786415 0.000000 3.509933 3.940226 4.130342 2.197063 2.808043 3.993248 2.842206 5.022824 3.521794 4.769124 5.172456 1.106488 3.982684 5.157871 2.543181 4.229643 4.953617 3.527985 2.479238 5.993828 5.353418 3.790101 3.773450 5.660011 5.053201 4.997607 6.082080 5.602440 1.789147 1.788858 0.000000 2.601007 3.216270 5.088159 4.701437 4.034749 6.352370 6.157942 5.131620 4.731157 5.474021 5.462349 4.681941 2.162324 1.103001 4.378939 6.860974 7.149206 6.883660 6.590375 6.092431 4.369419 3.834008 5.518738 5.693169 6.505230 5.744779 6.446503 4.848409 3.833531 5.563151 5.047167 0.000000 2.707804 3.135800 4.696258 5.191810 4.108671 6.176992 6.427111 4.691181 5.212568 5.483934 4.625216 5.621375 2.157031 1.104489 4.467559 6.609206 6.877499 7.221942 6.955083 5.438816 3.767406 4.468088 6.190465 5.685653 6.514397 4.995225 5.488033 3.750799 5.019665 6.598283 5.930914 1.778303 0.000000 3.331926 2.625699 5.575377 5.657996 4.611973 6.878109 6.921315 5.950989 6.034596 6.643238 5.488207 5.660034 2.151088 1.099435 4.596273 7.132862 7.758047 7.817444 7.193942 6.803342 5.201506 5.309177 6.927632 7.004561 7.615212 5.517557 6.483825 4.757144 4.958093 6.669756 5.707614 1.805476 1.798442 0.000000 0.9568250 0.5709388 0.5078152 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= 179 179 179 179 179 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7454 LenP2D= 25409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.22D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.500469195487 -618.531561470242 -0.031092274755 -618.775414886383 -0.243853416140 -617.728913116492 1.046501769891 -618.777121785966 -1.048208669474 -618.898254645489 -0.121132859523 -618.899507365367 -0.001252719878 -618.899812741721 -0.000305376354 -618.899841486872 -0.000028745151 -618.899689987926 0.000151498947 -618.899690326514 -0.000000338589 -618.899690443647 -0.000000117133 -618.899690744478 -0.000000300831 -618.899690805232 -0.000000060754 -618.899690805966 -0.000000000735 -618.899690806047 -0.000000000081 -618.899690806042 0.000000000006 -618.899690806 17 6.166718350352e+02 -3.508489632879e+03 1.239698063375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 983040000 MDV= 850231828 LenX= 850231828 LenY= 850198987 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.92935201e-01 7.34447362e-03 6.78125318e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002096543 0.016197558 0.023306298 -0.010818174 -0.011296276 -0.036702801 -0.010724434 -0.014658791 0.000671352 0.006741073 0.017764041 0.000866424 0.031282834 -0.010191060 -0.014413941 0.001517846 -0.003594885 -0.002126716 0.003640152 0.000114304 -0.002153483 0.001162014 0.001754347 0.000591566 -0.003720554 0.001792306 0.001958163 0.005912438 -0.003250611 0.000501739 0.007669458 -0.020106913 0.000388363 -0.000116835 0.001757683 0.000303472 -0.017273444 0.016799680 0.026065882 -0.011052084 0.004050211 -0.002679918 -0.000214987 -0.003425966 -0.006749975 -0.004098581 -0.004620789 -0.003688323 -0.000001268 -0.005676792 0.004158935 0.005262278 0.002936897 0.003424312 0.001833163 0.005064936 -0.004632310 -0.000825730 -0.007339763 -0.001084173 -0.008290597 0.002608442 0.000461658 -0.005286922 0.005133969 -0.000973534 0.006265497 0.003458707 -0.001856663 -0.000406698 0.000867097 0.006981102 0.006111207 -0.003970973 -0.001411409 -0.004163194 0.003356592 -0.002780054 0.003988179 -0.007948881 0.001757758 -0.005475529 0.002126612 0.000133604 -0.003957083 0.004683327 0.002971948 0.006356729 0.002730938 0.001045222 -0.001072672 -0.000617669 -0.007266102 0.002550213 0.005589316 0.006257156 0.003803702 -0.000504381 0.007456563 -0.004501453 -0.001583214 -0.000782117 0.036702801 0.008541688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -618.924666182636 -618.924741641581 -0.000075458946 -618.924741941661 -0.000000300079 -618.925327865203 -0.000585923542 -618.925327524530 0.000000340673 -618.925328116854 -0.000000592324 -618.925329106863 -0.000000990009 -618.925329144677 -0.000000037814 -618.925329145313 -0.000000000636 -618.925329145541 -0.000000000229 -618.925329145534 0.000000000007 -618.925329145528 0.000000000006 -618.925329146 12 6.157439653037e+02 -3.455133785246e+03 1.213686855289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 983040000 MDV= 850231828 LenX= 850231828 LenY= 850198987 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797388 -18.756064 -10.027051 -9.942777 -9.908076 -9.907606 -9.906361 -9.890102 -9.889952 -9.886505 -9.883837 -9.883659 -9.878400 -9.876990 -0.999341 -0.925401 -0.785742 -0.706486 -0.691861 -0.685291 -0.644524 -0.616653 -0.600907 -0.560382 -0.538962 -0.521696 -0.481146 -0.457831 -0.438999 -0.424941 -0.414679 -0.407193 -0.386948 -0.385523 -0.375622 -0.369617 -0.360492 -0.357899 -0.353441 -0.343468 -0.340285 -0.332948 -0.320039 -0.308632 -0.301585 -0.298469 -0.289473 -0.284525 -0.270034 -0.263526 -0.260090 -0.250474 -0.233692 -0.223243 -0.041399 0.056917 0.077815 0.083516 0.090712 0.099860 0.106187 0.120021 0.122227 0.130854 0.133526 0.135797 0.140391 0.146440 0.153573 0.157192 0.164482 0.165344 0.172602 0.174218 0.175059 0.178714 0.185773 0.195754 0.199128 0.202123 0.204909 0.218060 0.219889 0.227456 0.229300 0.233250 0.241558 0.250431 0.258073 0.262278 0.271981 0.282410 0.285606 0.300590 0.302887 0.326201 0.331852 0.345404 0.349990 0.355679 0.375154 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2.946239 2.621406 2.698050 2.856065 2.748204 2.691904 2.772630 2.646293 2.701392 2.867605 2.649010 2.721907 2.797846 2.883014 2.753662 2.779275 2.860015 2.757113 2.669897 3.176005 2.944904 3.157627 3.151570 3.122213 5.127970 5.214293 57.405710 57.418848 57.404829 57.393113 57.413099 57.405883 57.398385 57.400417 57.398124 57.364367 57.390859 57.390107 105.845366 105.844435 6.157439653037D+02 PT2764.900S 2017-09-23T17:21:42.000+02:00 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.234545 -0.208464 0.436638 0.398232 -0.228970 -0.553640 -0.540543 -0.486434 -0.490956 -0.450466 -0.824559 -0.815066 0.251269 -0.768139 0.272747 0.240094 0.214387 0.216497 0.236375 0.216108 0.202688 0.221513 0.209775 0.206891 0.211414 0.244614 0.215668 0.215945 0.228491 0.217359 0.212228 0.247520 0.241118 0.244213 0.00000 -9.90761 -9.90636 -9.89010 -9.88995 -9.88650 -9.88384 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174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79739 -18.75606 -10.02705 -9.94278 -9.90808 -9.90761 -9.90636 -9.89010 -9.88995 -9.88650 -9.88384 -9.88366 -9.87840 -9.87699 -0.99934 -0.92540 -0.78574 -0.70649 -0.69186 -0.68529 -0.64452 -0.61665 -0.60091 -0.56038 -0.53896 -0.52170 -0.48115 -0.45783 -0.43900 -0.42494 -0.41468 -0.40719 -0.38695 -0.38552 -0.37562 -0.36962 -0.36049 -0.35790 -0.35344 -0.34347 -0.34028 -0.33295 -0.32004 -0.30863 -0.30158 -0.29847 -0.28947 -0.28452 -0.27003 -0.26353 -0.26009 -0.25047 -0.23369 -0.22324 -0.04140 0.05692 0.07782 0.08352 0.09071 0.09986 0.10619 0.12002 0.12223 0.13085 0.13353 0.13580 0.14039 0.14644 0.15357 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|34 H 1S|2S 1.13238 0.85929 0.94546 0.91541 1.00761 1.21782 1.19548 0.17935 0.44427 0.38962 1.13254 0.85916 0.97613 0.85781 1.26837 1.05037 1.05712 0.43545 0.38618 0.22658 1.17437 0.81396 0.72559 0.48151 0.85842 0.84811 0.86467 -0.04455 -0.03870 -0.07613 1.17437 0.81396 0.72457 0.48656 0.83874 0.86727 0.86577 -0.03176 -0.05739 -0.06441 1.17448 0.81381 0.73539 0.65460 0.78146 0.87661 0.87781 -0.00368 0.07864 0.18750 1.17431 0.81417 0.72033 0.65641 0.87013 0.87368 0.90665 0.14090 0.14404 0.22092 1.17431 0.81416 0.72032 0.65512 0.89508 0.84590 0.90918 0.18050 0.09451 0.22895 1.17430 0.81416 0.72201 0.64660 0.89453 0.89983 0.86175 0.15588 0.17870 0.12230 1.17430 0.81416 0.72183 0.64640 0.91984 0.87712 0.85915 0.21505 0.13049 0.11440 1.17429 0.81421 0.72155 0.63654 0.88726 0.85994 0.90928 0.17111 0.08714 0.16558 1.17424 0.81425 0.72313 0.73235 0.89656 0.89784 0.91898 0.19121 0.20063 0.24513 1.17424 0.81425 0.72315 0.73196 0.91978 0.88087 0.91195 0.23652 0.17203 0.23381 1.17469 0.81403 0.81259 0.22925 0.81197 0.73752 0.87173 0.07130 0.14372 0.05368 1.17417 0.81431 0.72699 0.71378 0.91027 0.92481 0.90895 0.18945 0.20596 0.19261 0.51106 0.21940 0.51563 0.25331 0.51537 0.27536 0.51548 0.27518 0.51570 0.25448 0.51489 0.28306 0.51275 0.27556 0.51264 0.27181 0.51500 0.28333 0.51447 0.28543 0.51681 0.27695 0.51036 0.26752 0.51058 0.27693 0.51072 0.27405 0.51009 0.27092 0.51052 0.27544 0.51067 0.27383 0.50413 0.24999 0.50331 0.25102 0.50572 0.24867 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.286690 -0.249705 0.392746 0.382322 -0.176613 -0.521524 -0.518028 -0.470058 -0.472732 -0.426899 -0.794322 -0.798567 0.279508 -0.761298 0.269534 0.231061 0.209277 0.209340 0.229821 0.202052 0.211690 0.215549 0.201674 0.200103 0.206240 0.222119 0.212488 0.215226 0.218991 0.214035 0.215497 0.245888 0.245669 0.245609 0.00000 4.73440175e-01 -2.50128996e-02 7.04767413e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2034 -0.0636 1.7913 2.1589 -85.2786 -84.3066 -88.9948 -1.6570 -7.9560 1.8051 0.9147 1.8867 -2.8014 -1.6570 -7.9560 1.8051 -16.9767 5.7075 -5.1114 -8.0857 8.8828 23.6751 5.1210 -1.0495 0.4431 -6.1992 -1755.3052 -1115.1135 -687.0978 101.7230 -94.4842 105.4411 21.4142 -49.7492 24.3125 -470.4825 -451.5096 -306.2894 18.6348 -13.1770 50.1727 0 -618.9253291 3.058E-9 2.84E-5 0.6800816,1.4027162,-2.0827979,-1.2319034,-5.91508,1.3420303 C01 [X(C12H20O2)] 0.4734402 -0.0250129 0.7047674 @ -0.000108921 0.000018113 0.000069083 -0.000032356 -0.000003243 -0.000045417 -0.000006134 0.000046434 0.000026791 0.000026393 0.000039701 -0.000004918 0.000157778 -0.000067371 -0.000108649 0.000008704 0.000000864 -0.000044054 -0.000023645 -0.000009321 0.000020666 0.000019124 -0.000028207 0.000022646 -0.000004571 -0.000002964 0.000007184 -0.000006539 -0.000008462 -0.000004215 -0.000005111 -0.000011662 -0.000024197 -0.000008383 -0.000008821 0.000022677 0.000029818 0.000014786 0.000053465 -0.000011754 -0.000013538 0.000019021 -0.000019059 0.000009464 0.000009746 -0.000010743 -0.000002969 -0.000012589 -0.000006069 0.000000016 -0.000007183 0.000011381 0.000013093 -0.000001858 0.000000051 0.000016267 -0.000005563 0.000004790 -0.000006600 -0.000001588 -0.000003506 -0.000002493 -0.000011686 -0.000012555 0.000003457 0.000005642 -0.000001027 0.000001797 0.000000439 0.000011994 -0.000006858 -0.000000742 0.000017498 -0.000007761 -0.000009488 0.000000268 0.000008357 -0.000016481 0.000007339 -0.000001131 -0.000013368 -0.000008924 -0.000002962 0.000007180 -0.000010779 0.000006619 0.000014996 0.000000938 0.000013649 0.000007523 -0.000004097 0.000011390 -0.000000797 -0.000003259 0.000002674 0.000009005 0.000000531 -0.000014044 0.000010565 -0.000009177 -0.000008274 0.000006167 176.12719999999996 AuxInfo=1/0/N:14,11,12,10,8,9,6,7,13,5,3,4,2,1/E:(2,3)(5,6)(7,8)(11,12)/CRV:9.3,13.1/rA:34OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8s9;s3;s4;s1s2;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000173489 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,11,12,10,8,9,6,7,13,5,3,4,2,1/E:(2,3)(5,6)(7,8)(11,12)/CRV:9.3,13.1/rA:34OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8s9;s3;s4;s1s2;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30901.inp" -scrdir="/scratch/" chk=000173489-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 000173489 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000369 0.000083 0.145763 0.021115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.907770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.7776547912 180 416 180 54 54 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 34 34 34 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 0 176.12719999999996 AuxInfo=1/0/N:14,11,12,10,8,9,6,7,13,5,3,4,2,1/E:(2,3)(5,6)(7,8)(11,12)/CRV:9.3,13.1/rA:34OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8s9;s3;s4;s1s2;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343296 0.000000 2.532243 3.837067 0.000000 2.513334 4.078438 2.445300 0.000000 1.487375 2.815756 1.554951 1.552440 0.000000 3.757332 4.834202 1.566078 2.509630 2.381237 0.000000 3.749252 4.959320 2.509495 1.566527 2.380089 1.572240 0.000000 2.921371 4.822277 1.557408 2.949268 2.532774 2.572170 3.263798 0.000000 2.906447 5.027920 2.950142 1.558279 2.532802 3.263414 2.572631 2.565691 0.000000 3.462323 5.621826 2.582261 2.582757 3.015568 2.964655 2.965672 1.548942 1.549062 0.000000 3.174139 3.717446 1.538714 3.853117 2.580481 2.592749 3.839934 2.547992 4.426350 3.935625 0.000000 3.141094 4.217974 3.852523 1.538640 2.576243 3.840365 2.593651 4.424877 2.549107 3.936475 5.102315 0.000000 1.401552 1.251292 3.528557 3.658675 2.478369 4.744774 4.807635 4.143849 4.262863 4.851447 3.668537 3.923717 0.000000 2.388896 2.468455 4.710672 4.785762 3.787493 6.056802 6.094590 4.941082 5.018556 5.579972 4.796699 4.947592 1.514917 0.000000 2.106776 2.309786 2.201732 2.205030 1.108107 2.692949 2.694225 3.503188 3.506893 4.064306 2.764228 2.768465 2.498481 3.988088 0.000000 4.289374 4.833354 2.201656 3.254019 2.883393 1.105950 2.216314 3.486798 4.264006 4.058926 2.646151 4.356989 5.021267 6.436962 2.768837 0.000000 4.584090 5.842397 2.215880 3.288876 3.330885 1.105109 2.240409 2.662758 3.644442 2.931847 3.099104 4.683377 5.662397 6.881597 3.773278 1.778078 0.000000 4.574656 6.001564 3.289744 2.216441 3.330120 2.240579 1.104919 3.647069 2.663579 2.934980 4.683574 3.099937 5.743805 6.933381 3.774717 2.971120 2.416143 0.000000 4.277954 5.017745 3.252661 2.202408 2.881043 2.215741 1.106018 4.263493 3.487992 4.060051 4.354925 2.648088 5.108673 6.489031 2.769462 2.345429 2.971293 1.777862 0.000000 3.942708 5.662538 2.185916 3.922390 3.494731 2.910445 3.910801 1.108196 3.515035 2.191005 2.730139 5.439385 5.063031 5.823940 4.350163 3.719165 2.617576 4.164877 4.900140 0.000000 2.552724 4.520703 2.176435 3.423825 2.764172 3.514607 4.104620 1.107341 2.925922 2.186773 2.791671 4.729202 3.657467 4.171995 3.741520 4.333724 3.737585 4.570369 5.048174 1.783138 0.000000 2.535501 4.765262 3.426952 2.176496 2.765630 4.105563 3.514879 2.927860 1.107112 2.187827 4.733888 2.790163 3.808436 4.275350 3.746563 5.050166 4.569196 3.737722 4.334282 3.948751 2.861118 0.000000 3.924290 5.957106 3.921819 2.186584 3.493981 3.908078 2.908912 3.514411 1.108126 2.190565 5.439353 2.733294 5.227718 5.935832 4.354213 4.898377 4.159294 2.615465 3.719270 4.336166 3.947023 1.783111 0.000000 4.075601 6.353083 3.529711 3.530098 3.944223 4.037720 4.038729 2.190211 2.190101 1.107117 4.731835 4.732604 5.438032 5.909557 5.033509 5.126471 3.881940 3.885160 5.127746 2.590150 2.455359 2.456011 2.590351 0.000000 4.343521 6.341066 2.942796 2.943936 3.582426 2.749915 2.751451 2.182320 2.182366 1.107728 4.292623 4.294825 5.712754 6.576728 4.501489 3.832680 2.393598 2.397841 3.834600 2.442206 3.086027 3.086514 2.440746 1.771633 0.000000 3.522909 3.389009 2.197468 4.127627 2.803156 2.852736 3.998119 3.520024 5.020888 4.768871 1.105758 5.166326 3.715495 4.994244 2.528909 2.493789 3.542492 4.960573 4.233029 3.775227 3.783903 5.349863 5.992163 5.658543 5.056769 0.000000 4.185175 4.800030 2.192068 4.619096 3.538068 2.870408 4.343702 2.832491 5.037008 4.243487 1.106384 5.976208 4.742910 5.784764 3.772336 2.866054 2.998031 5.032284 4.905742 2.559585 3.214779 5.448601 5.988489 4.960622 4.415274 1.790620 0.000000 2.940985 3.430127 2.195058 4.310396 2.901314 3.554653 4.635036 2.775630 4.706758 4.248691 1.106520 5.470900 3.220386 4.092452 3.163572 3.713862 4.054817 5.481202 5.194767 3.018042 2.563566 4.763794 5.790251 4.870233 4.825890 1.786251 1.785457 0.000000 2.888426 3.997391 4.300917 2.193062 2.884916 4.629311 3.553786 4.701496 2.784343 4.253406 5.458333 1.106314 3.518672 4.271518 3.150940 5.187553 5.477509 4.059900 3.711466 5.786124 4.753616 2.569342 3.036842 4.877374 4.833065 5.577089 6.409364 5.612755 0.000000 4.147566 5.320405 4.622282 2.193442 3.535957 4.353359 2.882305 5.034891 2.825691 4.241022 5.980645 1.106409 5.002551 5.943041 3.782224 4.919816 5.040629 3.008829 2.884917 5.989728 5.440130 3.199420 2.553187 4.954874 4.418159 6.085355 6.765087 6.421828 1.786414 0.000000 3.509933 3.940226 4.130341 2.197063 2.808042 3.993248 2.842207 5.022823 3.521794 4.769124 5.172455 1.106488 3.982683 5.157871 2.543181 4.229643 4.953617 3.527985 2.479238 5.993827 5.353417 3.790101 3.773450 5.660011 5.053201 4.997607 6.082080 5.602440 1.789147 1.788858 0.000000 2.601007 3.216270 5.088159 4.701437 4.034749 6.352370 6.157942 5.131620 4.731157 5.474021 5.462349 4.681941 2.162324 1.103001 4.378939 6.860974 7.149207 6.883660 6.590375 6.092431 4.369419 3.834009 5.518738 5.693169 6.505231 5.744780 6.446503 4.848410 3.833531 5.563151 5.047166 0.000000 2.707804 3.135800 4.696258 5.191810 4.108671 6.176992 6.427112 4.691181 5.212569 5.483934 4.625217 5.621376 2.157032 1.104489 4.467559 6.609207 6.877499 7.221942 6.955084 5.438816 3.767406 4.468088 6.190466 5.685654 6.514398 4.995226 5.488033 3.750800 5.019666 6.598283 5.930914 1.778303 0.000000 3.331925 2.625698 5.575376 5.657996 4.611972 6.878109 6.921314 5.950989 6.034596 6.643237 5.488207 5.660034 2.151088 1.099435 4.596273 7.132862 7.758046 7.817443 7.193942 6.803341 5.201505 5.309177 6.927631 7.004561 7.615212 5.517557 6.483824 4.757144 4.958093 6.669755 5.707613 1.805476 1.798442 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,11,12,10,8,9,6,7,13,5,3,4,2,1/E:(2,3)(5,6)(7,8)(11,12)/CRV:9.3,13.1/rA:34OO1CCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s3s4;s3;s4s6;s3;s4;s8s9;s3;s4;s1s2;s13;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9568251 0.5709388 0.5078151 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= 7750 NPrTT= 38580 LenC2= 7454 LenP2D= 25409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.22D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 179 179 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.544710257508 -618.547781732862 -0.003071475354 -618.779241772417 -0.231460039555 -617.841700877258 0.937540895159 -618.830450052675 -0.988749175416 -618.923336332917 -0.092886280243 -618.924755322417 -0.001418989500 -618.925037060581 -0.000281738164 -618.925057585856 -0.000020525276 -618.925228985272 -0.000171399415 -618.925229497489 -0.000000512218 -618.925229474527 0.000000022962 -618.925229631350 -0.000000156823 -618.925229656385 -0.000000025035 -618.925229657540 -0.000000001154 -618.925229657696 -0.000000000156 -618.925229657692 0.000000000004 -618.925229658 17 6.157445486428e+02 -3.455134361509e+03 1.213686928417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.32D+02 4.71D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 3.09D+01 8.36D-01. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 5.32D-02 3.38D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 1.65D-05 6.65D-04. 47 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 6.58D-10 2.84D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 6.20D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 458 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.627 0.607 123.563 0.154 -1.186 121.530 218.610 2.139 186.410 -9.696 -6.712 220.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2143.200S 2017-09-23T17:30:48.000+02:00 -18.79738 -18.75606 -10.02704 -9.94278 -9.90806 -9.90760 -9.90636 -9.89009 -9.88995 -9.88651 -9.88384 -9.88365 -9.87840 -9.87699 -0.99934 -0.92540 -0.78574 -0.70649 -0.69186 -0.68530 -0.64452 -0.61665 -0.60091 -0.56038 -0.53896 -0.52170 -0.48115 -0.45782 -0.43900 -0.42495 -0.41467 -0.40718 -0.38695 -0.38552 -0.37562 -0.36962 -0.36050 -0.35790 -0.35345 -0.34347 -0.34028 -0.33295 -0.32004 -0.30863 -0.30158 -0.29847 -0.28947 -0.28452 -0.27004 -0.26353 -0.26010 -0.25048 -0.23369 -0.22323 -0.04140 0.05693 0.07783 0.08352 0.09074 0.09987 0.10621 0.12003 0.12222 0.13086 0.13353 0.13581 0.14039 0.14644 0.15358 0.15719 0.16450 0.16534 0.17261 0.17423 0.17507 0.17872 0.18578 0.19575 0.19913 0.20213 0.20491 0.21806 0.21989 0.22746 0.22930 0.23325 0.24157 0.25043 0.25809 0.26229 0.27199 0.28242 0.28561 0.30059 0.30290 0.32621 0.33186 0.34541 0.35002 0.35570 0.37516 0.37711 0.38099 0.40296 0.40940 0.41847 0.42743 0.44217 0.44990 0.46470 0.47359 0.47972 0.49228 0.51760 0.52153 0.53194 0.54802 0.54946 0.57502 0.59223 0.60918 0.61424 0.62842 0.64839 0.70965 0.71597 0.72553 0.75067 0.81673 0.85187 0.86046 0.87621 0.89963 0.91704 0.93723 0.94737 0.95310 0.98934 0.99377 1.02155 1.03806 1.05542 1.07222 1.07676 1.09945 1.10222 1.10588 1.12517 1.13619 1.15157 1.17150 1.17454 1.19886 1.20059 1.20983 1.23859 1.25951 1.26901 1.30894 1.33122 1.39222 1.42839 1.51895 1.52885 1.66610 1.80858 22.37810 22.44582 22.58658 22.60768 22.61456 22.62168 22.65844 22.65867 22.69875 22.70083 22.71475 22.72674 41.53250 41.55019 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 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.286740 -0.249783 0.393434 0.383143 -0.177256 -0.521534 -0.518076 -0.470506 -0.473111 -0.426618 -0.794362 -0.798555 0.279673 -0.761298 0.269546 0.231042 0.209216 0.209296 0.229785 0.202083 0.211701 0.215551 0.201692 0.200100 0.206139 0.222098 0.212489 0.215196 0.218992 0.214013 0.215503 0.245878 0.245662 0.245608 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 O O C C C C C C C C C C C C -0.286740 -0.249783 0.393434 0.383143 0.092290 -0.081277 -0.078994 -0.056722 -0.055867 -0.020379 -0.144580 -0.150046 0.279673 -0.024151 0.00000 -4.99428292e-01 -9.88521546e-02 6.80024140e-01 1.40627371e+02 6.06529977e-01 1.23562594e+02 1.54313111e-01 -1.18584441e+00 1.21529639e+02 -24.7191 -14.5677 -9.9978 -0.0003 0.0007 0.0008 12.0519 25.9104 79.4436 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.1857 25.4592 79.4425 84.7890 166.4350 189.5084 198.7940 202.3556 233.1729 250.2115 254.1792 274.4454 297.0657 339.9714 349.6938 389.0868 419.3849 474.1362 494.0493 533.1826 561.0535 564.8226 595.4139 609.5982 723.1965 783.7337 790.8622 856.1830 861.9948 864.7175 878.1134 912.4547 921.2518 931.7561 965.5864 979.0184 993.2582 995.7573 1004.2273 1028.7779 1040.6301 1071.5271 1084.1647 1096.6489 1111.7356 1151.2631 1160.3474 1200.0388 1204.3537 1207.8331 1228.1757 1250.9266 1266.1760 1270.3223 1292.2072 1301.9170 1304.6704 1330.9125 1343.5543 1349.2923 1355.2815 1383.0093 1386.2550 1388.1565 1452.5916 1453.1515 1455.9806 1463.3929 1465.2089 1468.5749 1471.4025 1472.0690 1478.1864 1479.8800 1490.8559 1650.0241 2967.0725 2967.9527 2974.2003 2978.4453 2987.9497 2989.3757 3003.7081 3006.8516 3008.0624 3024.5309 3035.4229 3041.2104 3048.9853 3060.2965 3061.5650 3063.4254 3066.2319 3070.0037 3095.6938 3141.7039 1.0877 7.4326 2.6637 3.3426 1.9315 1.8446 1.2589 1.9929 1.9899 2.1381 2.5560 2.4412 2.2018 2.5304 2.4960 2.1338 3.0132 2.6119 3.5159 3.8045 3.1585 2.7720 3.8431 4.1956 2.1819 1.4012 2.7850 4.4311 2.6634 1.5123 2.0876 2.1689 1.6993 2.8709 2.3415 1.9092 1.4734 2.2494 2.7051 1.5596 1.6506 1.6480 1.5376 1.3740 1.8113 2.2695 2.3283 3.5881 1.2866 2.9574 1.6110 1.7290 1.5840 1.5769 1.4869 1.5914 1.5987 1.4175 1.3949 1.6064 1.5336 1.2442 1.2131 1.2166 1.0699 1.0755 1.0480 1.0767 1.0739 1.0602 1.0741 1.0665 1.0576 1.0609 1.0877 9.2455 1.0360 1.0366 1.0584 1.0596 1.0640 1.0592 1.0654 1.0371 1.0817 1.0986 1.1022 1.1033 1.1026 1.0987 1.1000 1.0990 1.1015 1.1003 1.0970 1.1011 0.0004 0.0028 0.0099 0.0142 0.0315 0.0390 0.0293 0.0481 0.0637 0.0789 0.0973 0.1083 0.1145 0.1723 0.1798 0.1903 0.3122 0.3460 0.5056 0.6372 0.5858 0.5210 0.8027 0.9186 0.6723 0.5071 1.0263 1.9138 1.1660 0.6663 0.9484 1.0639 0.8497 1.4685 1.2863 1.0782 0.8564 1.3141 1.6073 0.9725 1.0531 1.1148 1.0649 0.9736 1.3190 1.7722 1.8470 3.0444 1.0995 2.5420 1.4318 1.5941 1.4962 1.4993 1.4628 1.5893 1.6033 1.4794 1.4836 1.7231 1.6597 1.4021 1.3735 1.3812 1.3301 1.3381 1.3090 1.3586 1.3583 1.3471 1.3701 1.3617 1.3615 1.3689 1.4244 14.8307 5.3736 5.3802 5.5161 5.5384 5.5968 5.5769 5.6634 5.5246 5.7667 5.9214 5.9835 6.0120 6.0390 6.0625 6.0748 6.0769 6.1018 6.1097 6.1938 6.4035 1.3460 1.2496 2.1834 0.7715 0.0072 1.9793 0.9949 3.5227 0.9672 1.8937 0.6550 1.4941 1.8334 0.7484 0.0645 0.3158 0.0192 0.3811 8.4023 2.3379 2.9264 1.7204 0.2331 3.1369 3.3932 4.5913 2.7936 19.6528 1.0822 2.5756 0.0982 1.7434 0.2905 0.1761 18.0741 25.7207 5.7980 2.5087 174.3235 3.5127 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