Gaussian 09 GINC-KIMIK2131 CBGUSER 000037289 EM64L-G09RevD.01 4-May-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,12,10,8,6,9,11,5,7,13,4,15,1,2,3/CRV:12.3,15.1/rA:39OOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14097.inp" -scrdir="/scratch/" chk=000037289.chk nprocshared=8 mem=31GB #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 000037289 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 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 35 15 39 15 5 7 16 6 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 36 37 38 1.4252 0.9723 1.359 0.9809 1.2232 1.5379 1.5339 1.0965 1.5335 1.0969 1.0973 1.533 1.0965 1.0952 1.5358 1.0965 1.096 1.5304 1.0971 1.0972 1.5327 1.0968 1.0967 1.5294 1.0966 1.0967 1.53 1.097 1.0973 1.5205 1.0962 1.0962 1.5127 1.0958 1.0959 1.0947 1.0945 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 15 1 1 1 5 5 7 4 4 4 6 6 17 5 5 5 8 8 19 4 4 4 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 36 36 37 2 2 3 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 35 39 5 7 16 7 16 16 6 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 36 37 38 37 38 38 3 13 13 107.5788 111.8679 109.8643 109.0871 107.0894 113.2096 108.6541 108.7473 114.4564 108.9594 108.7244 109.1693 108.1878 107.0921 113.2805 109.7314 109.8099 109.1148 107.6581 107.0387 114.3256 109.621 109.4868 109.411 106.3808 107.353 113.5344 108.9134 109.004 109.3853 109.0317 106.7496 113.4289 109.1002 109.3791 109.3537 108.5836 106.7811 111.1974 109.4019 109.5942 109.6937 109.6915 107.1739 112.32 109.4647 109.4682 109.6653 109.2489 106.5034 111.4989 109.8537 109.8799 109.2127 109.0642 107.2293 113.2694 109.417 109.5414 107.9116 107.7882 108.8092 110.9998 110.2593 110.9894 108.0829 108.3116 108.0925 123.0165 111.4031 125.5721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 39 39 1 1 1 7 7 7 16 16 16 1 1 1 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 34 1 1 1 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 5 7 16 3 13 6 17 18 6 17 18 6 17 18 9 21 22 9 21 22 9 21 22 8 19 20 8 19 20 8 19 20 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 36 37 38 36 37 38 36 37 38 2 3 2 3 2 3 56.9412 -178.4185 -60.8903 0.3709 179.3738 63.3647 -174.1107 -57.7144 -58.8593 63.6653 -179.9384 -179.7795 -57.2549 59.1414 57.2836 -179.4616 -61.9432 179.9401 -56.8051 60.7133 -59.1925 64.0623 -178.4193 179.9457 -57.8427 59.5492 57.5352 179.7467 -62.8614 -58.6798 63.5318 -179.0763 -176.6728 61.1917 -54.9252 60.7728 -61.3627 -177.4796 -55.0618 -177.1973 66.6858 -176.4441 61.3965 -55.071 60.1879 -61.9715 -178.4391 -55.4825 -177.6419 65.8906 -179.5957 -58.277 58.9595 -57.7224 63.5964 -179.1672 58.6722 179.9909 -62.7726 176.7029 -61.229 55.162 -61.2787 60.7893 177.1804 54.885 176.9531 -66.6559 178.696 -60.0885 57.65 57.5482 178.7637 -63.4979 -59.916 61.2995 179.038 -179.6013 59.9641 -59.2363 58.4447 -61.9899 178.8097 -57.9352 -178.3698 62.4298 -60.3162 179.9426 60.196 178.0958 58.3545 -61.392 61.2045 -58.5368 -178.2833 -178.929 0.0431 -57.6434 121.3287 59.7148 -121.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 7841 LenP2D= 24760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.70D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00298 0.00317 0.00329 0.00331 0.00361 0.00363 0.00369 0.00375 0.00491 0.00569 0.01354 0.02226 0.03317 0.03449 0.03459 0.03479 0.03499 0.03532 0.03547 0.03565 0.03647 0.04112 0.04502 0.04669 0.04766 0.04799 0.04801 0.04804 0.04813 0.04829 0.04860 0.05128 0.05184 0.05537 0.05619 0.07597 0.08149 0.08239 0.08289 0.08337 0.08433 0.08448 0.08475 0.08660 0.09490 0.12029 0.12112 0.12210 0.12249 0.12270 0.12286 0.12301 0.12515 0.13297 0.15125 0.15919 0.16002 0.16006 0.16255 0.17014 0.19720 0.20608 0.21746 0.21887 0.21904 0.21918 0.21942 0.21989 0.22123 0.22480 0.24110 0.24443 0.28155 0.28874 0.29000 0.29169 0.29179 0.29378 0.29439 0.29600 0.29726 0.30574 0.30892 0.33528 0.33967 0.33994 0.34001 0.34011 0.34023 0.34026 0.34049 0.34055 0.34058 0.34079 0.34095 0.34107 0.34122 0.34145 0.34177 0.34203 0.34226 0.34278 0.34290 0.34545 0.34817 0.38648 0.48872 0.51201 0.53121 0.84075 RFO step: Lambda=-9.51991843D-08. 1 2 0.00079075 0.00000026 0.00000039 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.80474 1.87237 2.65973 1.88203 2.36281 2.92240 2.90439 2.10756 2.91988 2.09743 2.10216 2.91954 2.09459 2.09469 2.91726 2.09562 2.09140 2.92039 2.09909 2.09907 2.91691 2.09967 2.09173 2.92128 2.09787 2.09806 2.91064 2.09255 2.09174 2.91792 2.09630 2.09644 2.86330 2.09404 2.09373 2.09101 2.08936 2.09091 1.89410 1.90116 1.93883 1.84501 1.89826 1.99512 1.88592 1.89859 2.00770 1.89089 1.89355 1.91390 1.90207 1.84910 1.96670 1.90298 1.91664 1.91489 1.90137 1.85812 1.96980 1.89729 1.89334 1.92008 1.90943 1.87113 1.97620 1.90756 1.91169 1.90505 1.90619 1.85310 1.96480 1.90750 1.89077 1.91154 1.92461 1.86163 1.97832 1.90718 1.90831 1.90701 1.90564 1.85321 1.95346 1.92284 1.91686 1.90930 1.90829 1.85019 1.97174 1.90501 1.90548 1.91209 1.91151 1.85429 1.97923 1.93920 1.93644 1.88049 1.88223 1.83965 1.93639 1.94746 1.93695 1.88158 1.87733 1.88132 2.12140 1.93687 2.22491 0.96936 -3.14035 -1.10415 0.00240 -3.13998 1.09600 -3.03885 -1.03895 -0.98996 1.15838 -3.12491 -3.10627 -0.95793 1.04197 1.15115 -2.99687 -0.96770 -2.99412 -0.85896 1.17021 -0.88482 1.25034 -3.00367 -2.99867 -0.86814 1.16154 1.14850 -3.00416 -0.97448 -0.86831 1.26222 -2.99129 -3.13220 1.02336 -1.00010 1.02719 -1.10043 -3.12389 -1.00058 -3.12821 1.13151 -3.09950 1.05550 -0.96650 1.06135 -1.06683 -3.08882 -0.98979 -3.11798 1.14322 3.14123 -1.01063 1.01085 -1.01293 1.11840 3.13988 1.00606 3.13739 -1.12432 3.13405 -1.02066 1.01105 -1.02324 1.10523 3.13694 1.02027 -3.13445 -1.10274 3.13779 -1.01361 1.00640 1.00636 3.13815 -1.12503 -1.01354 1.11825 3.13826 3.13814 1.01694 -1.02363 1.00193 -1.11927 3.12334 -1.01712 -3.13832 1.10430 -1.04137 -3.13987 1.04476 3.11400 1.01550 -1.08306 1.08663 -1.01186 -3.11042 -3.13740 0.00334 -0.98366 2.15709 0.99430 -2.14814 0.00013 0.00004 0.00005 0.00002 -0.00006 0.00000 -0.00006 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 0.00001 0.00001 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 0.00001 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 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00000 0.00007 0.00000 -0.00002 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00006 -0.00002 -0.00005 -0.00004 -0.00001 0.00008 0.00003 -0.00005 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00004 -0.00002 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0.00014 0.00014 0.00015 0.00014 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00009 0.00006 -0.00009 0.00007 -0.00011 0.00005 0.00034 0.00005 0.00009 0.00001 -0.00014 0.00000 -0.00016 0.00000 0.00005 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00002 0.00013 -0.00007 0.00012 0.00001 0.00001 0.00003 0.00002 0.00002 0.00007 0.00000 0.00001 0.00009 0.00000 0.00003 0.00004 0.00001 0.00001 0.00023 -0.00001 -0.00005 0.00003 0.00004 0.00002 -0.00009 0.00022 -0.00002 0.00011 0.00004 0.00014 -0.00004 -0.00024 0.00009 0.00016 -0.00014 -0.00001 -0.00017 0.00006 -0.00004 -0.00003 -0.00006 0.00008 -0.00002 0.00008 -0.00005 -0.00006 -0.00004 0.00015 -0.00004 0.00004 -0.00012 0.00011 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00001 0.00011 -0.00001 -0.00007 0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00004 -0.00010 -0.00002 0.00001 0.00002 0.00005 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00007 0.00000 -0.00009 0.00003 -0.00010 0.00007 0.00009 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00005 -0.00018 0.00013 -0.00001 0.00023 0.00003 -0.00012 -0.00008 -0.00073 -0.00055 -0.00046 -0.00096 -0.00078 -0.00069 -0.00071 -0.00053 -0.00045 -0.00001 0.00010 0.00010 0.00013 0.00024 0.00024 -0.00001 0.00011 0.00010 -0.00011 -0.00005 -0.00001 -0.00038 -0.00033 -0.00028 -0.00035 -0.00030 -0.00026 0.00019 0.00019 0.00012 0.00020 0.00020 0.00013 0.00007 0.00007 0.00000 0.00051 0.00057 0.00046 0.00051 0.00058 0.00047 0.00040 0.00046 0.00035 -0.00013 -0.00017 -0.00012 -0.00008 -0.00012 -0.00006 -0.00007 -0.00011 -0.00005 0.00014 0.00009 0.00015 0.00008 0.00003 0.00009 0.00009 0.00004 0.00009 -0.00028 -0.00033 -0.00027 -0.00027 -0.00032 -0.00026 -0.00029 -0.00033 -0.00027 -0.00007 0.00013 0.00005 0.00001 0.00021 0.00013 -0.00009 0.00011 0.00003 0.00022 0.00022 0.00022 0.00026 0.00027 0.00027 0.00019 0.00019 0.00019 -0.00108 -0.00103 -0.00126 -0.00121 -0.00117 -0.00112 0.00041 0.00005 0.00015 0.00001 -0.00016 -0.00005 -0.00017 -0.00003 0.00005 0.00003 -0.00004 -0.00001 0.00001 -0.00004 0.00001 0.00012 -0.00008 0.00010 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00000 0.00007 0.00000 0.00002 0.00002 0.00000 0.00000 0.00017 -0.00002 -0.00005 0.00001 0.00003 0.00001 -0.00013 0.00016 -0.00004 0.00006 0.00000 0.00013 0.00004 -0.00021 0.00004 0.00017 -0.00011 0.00002 -0.00017 0.00005 0.00000 -0.00005 -0.00009 0.00007 -0.00002 0.00010 -0.00006 0.00001 -0.00011 0.00016 -0.00004 0.00004 -0.00010 0.00008 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00011 -0.00001 -0.00009 0.00005 0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00003 -0.00009 -0.00003 0.00000 0.00003 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00002 -0.00009 0.00003 -0.00010 0.00007 0.00008 -0.00003 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00018 0.00016 -0.00003 0.00016 -0.00006 -0.00019 -0.00001 -0.00082 -0.00063 -0.00054 -0.00097 -0.00078 -0.00069 -0.00082 -0.00063 -0.00053 0.00017 0.00034 0.00033 0.00025 0.00042 0.00042 0.00024 0.00041 0.00040 0.00020 0.00025 0.00028 -0.00007 -0.00002 0.00002 -0.00005 0.00000 0.00004 0.00011 0.00012 0.00006 0.00013 0.00013 0.00007 -0.00002 -0.00001 -0.00007 0.00063 0.00067 0.00056 0.00054 0.00059 0.00048 0.00042 0.00046 0.00035 -0.00016 -0.00020 -0.00016 -0.00012 -0.00016 -0.00011 -0.00011 -0.00015 -0.00011 0.00027 0.00023 0.00028 0.00022 0.00018 0.00023 0.00023 0.00018 0.00023 -0.00025 -0.00029 -0.00023 -0.00024 -0.00027 -0.00022 -0.00024 -0.00028 -0.00022 -0.00009 0.00010 0.00003 -0.00002 0.00017 0.00011 -0.00012 0.00007 0.00001 0.00024 0.00024 0.00024 0.00028 0.00028 0.00027 0.00021 0.00021 0.00021 -0.00117 -0.00097 -0.00135 -0.00115 -0.00127 -0.00107 2.80515 1.87242 2.65988 1.88203 2.36265 2.92235 2.90422 2.10753 2.91992 2.09746 2.10212 2.91954 2.09460 2.09465 2.91727 2.09574 2.09132 2.92049 2.09909 2.09907 2.91692 2.09968 2.09174 2.92133 2.09786 2.09806 2.91070 2.09254 2.09176 2.91794 2.09630 2.09643 2.86348 2.09403 2.09368 2.09102 2.08939 2.09092 1.89397 1.90132 1.93880 1.84508 1.89826 1.99525 1.88596 1.89838 2.00774 1.89107 1.89344 1.91392 1.90190 1.84916 1.96671 1.90293 1.91655 1.91496 1.90135 1.85822 1.96974 1.89730 1.89323 1.92024 1.90939 1.87117 1.97610 1.90764 1.91170 1.90505 1.90619 1.85311 1.96476 1.90748 1.89088 1.91154 1.92452 1.86168 1.97833 1.90719 1.90831 1.90697 1.90562 1.85324 1.95337 1.92281 1.91686 1.90932 1.90833 1.85025 1.97173 1.90499 1.90547 1.91207 1.91151 1.85436 1.97924 1.93911 1.93647 1.88039 1.88230 1.83973 1.93635 1.94746 1.93694 1.88160 1.87735 1.88134 2.12141 1.93669 2.22508 0.96933 -3.14020 -1.10421 0.00221 -3.13999 1.09518 -3.03949 -1.03949 -0.99093 1.15759 -3.12560 -3.10708 -0.95856 1.04143 1.15132 -2.99653 -0.96737 -2.99387 -0.85853 1.17063 -0.88458 1.25075 -3.00327 -2.99847 -0.86789 1.16182 1.14843 -3.00418 -0.97447 -0.86836 1.26222 -2.99125 -3.13208 1.02348 -1.00004 1.02732 -1.10030 -3.12382 -1.00060 -3.12822 1.13144 -3.09888 1.05617 -0.96594 1.06190 -1.06625 -3.08835 -0.98937 -3.11751 1.14357 3.14106 -1.01083 1.01069 -1.01305 1.11824 3.13977 1.00595 3.13724 -1.12442 3.13433 -1.02043 1.01133 -1.02301 1.10541 3.13717 1.02049 -3.13427 -1.10251 3.13754 -1.01390 1.00617 1.00613 3.13788 -1.12524 -1.01378 1.11797 3.13804 3.13804 1.01703 -1.02360 1.00190 -1.11910 3.12345 -1.01724 -3.13825 1.10430 -1.04113 -3.13963 1.04500 3.11428 1.01578 -1.08278 1.08684 -1.01165 -3.11021 -3.13857 0.00238 -0.98500 2.15594 0.99303 -2.14921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000015 0.003259 0.000791 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.340244e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 35 15 39 15 5 7 16 6 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 36 37 38 1.4842 0.9908 1.4075 0.9959 1.2503 1.5465 1.5369 1.1153 1.5451 1.1099 1.1124 1.545 1.1084 1.1085 1.5437 1.109 1.1067 1.5454 1.1108 1.1108 1.5436 1.1111 1.1069 1.5459 1.1101 1.1102 1.5402 1.1073 1.1069 1.5441 1.1093 1.1094 1.5152 1.1081 1.108 1.1065 1.1056 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 15 1 1 1 5 5 7 4 4 4 6 6 17 5 5 5 8 8 19 4 4 4 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 12 12 12 36 36 37 2 2 3 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 35 39 5 7 16 7 16 16 6 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 36 37 38 37 38 38 3 13 13 108.5239 108.9283 111.087 105.7115 108.7624 114.3118 108.0553 108.7813 115.0325 108.3403 108.4923 109.6584 108.9808 105.9457 112.6838 109.0329 109.8153 109.7151 108.9406 106.4624 112.8612 108.7067 108.4802 110.0125 109.4024 107.208 113.228 109.2949 109.5319 109.1512 109.2164 106.1748 112.5747 109.2916 108.3334 109.5233 110.2722 106.6634 113.3494 109.2736 109.3379 109.2638 109.185 106.1809 111.9252 110.1706 109.828 109.3947 109.337 106.0083 112.9725 109.149 109.1762 109.5546 109.5214 106.2433 113.4014 111.1078 110.9499 107.7444 107.8441 105.4045 110.9467 111.5812 110.9793 107.8068 107.5628 107.7919 121.5472 110.9746 127.4782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 39 39 1 1 1 7 7 7 16 16 16 1 1 1 5 5 5 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 33 33 34 1 1 1 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 4 4 4 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 5 7 16 3 13 6 17 18 6 17 18 6 17 18 9 21 22 9 21 22 9 21 22 8 19 20 8 19 20 8 19 20 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 36 37 38 36 37 38 36 37 38 2 3 2 3 2 55.5403 -179.9289 -63.2634 0.1376 -179.9078 62.7959 -174.1133 -59.5276 -56.7207 66.3701 -179.0442 -177.9761 -54.8853 59.7004 65.9563 -171.7081 -55.4451 -171.5503 -49.2147 67.0483 -50.6964 71.6392 -172.0978 -171.8109 -49.7407 66.5511 65.8043 -172.1255 -55.8337 -49.7506 72.3197 -171.3885 -179.4616 58.6343 -57.3014 58.8539 -63.0503 -178.986 -57.3291 -179.2332 64.831 -177.5884 60.4754 -55.3761 60.8111 -61.125 -176.9766 -56.7108 -178.647 65.5015 179.979 -57.905 57.9175 -58.0365 64.0795 179.902 57.643 179.7591 -64.4185 179.5681 -58.4797 57.9288 -58.6271 63.3252 179.7337 58.457 -179.5907 -63.1823 179.7819 -58.0756 57.6623 57.6604 179.8029 -64.4592 -58.0714 64.0711 179.809 179.802 58.2663 -58.6498 57.4061 -64.1297 178.9543 -58.2767 -179.8125 63.2715 -59.6662 -179.9013 59.8603 178.419 58.1839 -62.0545 62.2595 -57.9756 -178.2139 -179.7597 0.1916 -56.3593 123.592 56.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,12,10,8,6,9,11,5,7,13,4,15,1,2,3/CRV:12.3,15.1/rA:39OOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.580161 0.000000 7.115829 2.270393 0.000000 1.425154 7.493581 6.765488 0.000000 2.426014 8.809128 7.816641 1.537865 0.000000 3.021123 9.109619 7.902597 2.582515 1.533509 0.000000 2.411101 6.260127 5.303684 1.533850 2.564558 3.100571 0.000000 4.424348 10.538914 9.190638 3.948627 2.561231 1.532972 4.520109 0.000000 2.943655 4.917742 4.378161 2.579171 3.949583 4.531978 1.535806 6.005369 0.000000 5.439813 11.070629 9.579111 5.144096 3.932255 2.562359 5.463932 1.530397 6.884874 0.000000 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1.536936 2.590524 3.129829 0.000000 4.444072 10.804604 9.477736 3.970253 2.572064 1.544955 4.610622 0.000000 2.975422 4.964448 4.447165 2.566878 3.958175 4.614246 1.543746 6.119435 0.000000 5.462848 11.461417 9.955368 5.184420 3.957572 2.580394 5.572430 1.545404 7.058465 0.000000 4.347186 3.789648 2.918291 3.942339 5.156455 5.544869 2.568121 7.029051 1.543562 7.766552 0.000000 6.833515 12.968669 11.419772 6.521273 5.154998 3.964650 7.013993 2.582962 8.524366 1.545873 9.255419 0.000000 5.326415 2.409049 2.482873 5.121861 6.480856 6.978520 3.936766 8.487569 2.555465 9.248452 1.540243 10.749838 0.000000 7.958024 13.757181 12.090564 7.759358 6.497553 5.156652 8.096061 3.961250 9.568993 2.576270 10.153368 1.544094 11.642194 0.000000 6.692994 1.407467 1.250348 6.451304 7.708845 8.048502 5.121566 9.522478 3.918678 10.140622 2.553814 11.636691 1.515195 12.411420 0.000000 2.124035 7.552143 7.090739 1.115271 2.168984 3.540223 2.170192 4.737833 2.732092 6.080831 4.199144 7.320173 5.181782 8.641774 6.585516 0.000000 3.440004 9.015024 7.968037 2.168790 1.109912 2.184767 2.877837 2.867914 4.234448 4.288091 5.312913 5.340864 6.660591 6.730753 7.822452 2.443944 0.000000 2.733100 9.698403 8.894272 2.172626 1.112414 2.177843 3.527173 2.732134 4.734416 4.198936 6.061972 5.200007 7.289466 6.618778 8.596565 2.479596 1.774196 0.000000 2.695029 9.231985 8.105985 2.778874 2.175552 1.108410 3.326064 2.184221 4.639590 2.822286 5.586623 4.263655 6.935754 5.287179 8.024206 3.807496 3.091678 2.584696 0.000000 3.573710 8.766010 7.329961 2.918877 2.185705 1.108461 2.864645 2.174236 4.366892 2.798203 5.021564 4.242372 6.525424 5.263150 7.445110 3.888949 2.493876 3.094190 1.775842 0.000000 3.373350 6.532593 5.375045 2.164540 2.748238 3.307768 1.108956 4.613324 2.187390 5.598264 2.828064 6.954424 4.255248 8.062093 5.281452 2.567002 2.596516 3.775283 3.816540 2.845493 0.000000 2.585418 6.491822 5.319763 2.159939 2.882179 2.842614 1.106722 4.349267 2.177869 5.040766 2.785263 6.551325 4.218319 7.480995 5.234787 3.075777 3.342443 3.856388 2.835687 2.390275 1.783477 0.000000 4.493681 11.413038 10.247888 4.207672 2.804466 2.180566 5.149316 1.110793 6.585109 2.179095 7.657525 2.810986 9.049003 4.248344 10.186267 4.852578 3.231200 2.503661 2.534111 3.091534 5.273621 4.992011 0.000000 5.060664 11.032555 9.642938 4.287885 2.797670 2.183625 4.855234 1.110782 6.385707 2.179933 7.248908 2.808929 8.730371 4.249693 9.730954 4.897864 2.644508 3.009057 3.100678 2.538167 4.609491 4.751242 1.776266 0.000000 3.417779 5.085484 4.872795 2.816263 4.208291 5.162131 2.179691 6.590390 1.111099 7.688318 2.182529 9.087891 2.789333 10.237047 4.204726 2.520921 4.316413 4.864520 5.313443 5.015825 2.525039 3.093501 6.974838 6.736193 0.000000 2.577759 5.099027 4.885011 2.759326 4.250075 4.843766 2.164102 6.372830 1.106894 7.266433 2.189010 8.754367 2.797938 9.763947 4.216871 2.977401 4.762761 4.869644 4.623823 4.755280 3.088002 2.527783 6.718730 6.800808 1.779068 0.000000 5.254426 11.405350 9.981796 5.280322 4.250335 2.808740 5.689869 2.180202 7.081127 1.110144 7.800121 2.180485 9.221006 2.801686 10.124399 6.249962 4.820120 4.432602 2.595234 3.119879 5.917230 5.038747 2.533614 3.095699 7.798573 7.128333 0.000000 5.745159 11.021534 9.356321 5.343536 4.245934 2.809888 5.423280 2.181107 6.893962 1.110243 7.396657 2.179536 8.905775 2.803714 9.663066 6.284940 4.449107 4.737273 3.148363 2.570174 5.332526 4.797384 3.095786 2.537903 7.584470 7.203319 1.775388 0.000000 4.970698 4.085295 2.842939 4.256737 5.270259 5.669051 2.811317 7.055873 2.188036 7.801548 1.107327 9.229975 2.175145 10.139350 2.785437 4.455076 5.201784 6.247285 5.909222 5.023753 2.618055 3.115772 7.771841 7.114579 2.544524 3.106125 7.980849 7.339966 0.000000 4.441709 4.090908 2.851801 4.223050 5.308530 5.388158 2.801486 6.860550 2.183323 7.394939 1.106901 8.910347 2.174083 9.670816 2.791060 4.729612 5.580505 6.256454 5.306938 4.770576 3.163889 2.561445 7.550529 7.181634 3.099587 2.547255 7.337420 6.953779 1.768458 0.000000 7.246849 13.153018 11.550571 6.716378 5.269105 4.251400 7.172664 2.810796 8.712792 2.178380 9.417841 1.109315 10.936921 2.182071 11.801654 7.422305 5.222272 5.350198 4.795162 4.435320 6.947234 6.819737 3.135803 2.579655 9.189970 9.066218 3.094045 2.531910 9.269145 9.153809 0.000000 6.863972 13.477320 12.064166 6.665144 5.270811 4.249978 7.376092 2.808021 8.861632 2.178787 9.738522 1.109387 11.195768 2.181695 12.183341 7.391023 5.539304 5.079738 4.451927 4.775031 7.404953 6.992241 2.578834 3.126744 9.366838 9.007032 2.536124 3.093725 9.784825 9.449771 1.774765 0.000000 5.604485 2.618857 3.176272 5.277072 6.664829 7.378873 4.253238 8.861086 2.808998 9.763886 2.197630 11.229330 1.108120 12.223023 2.132411 5.100156 6.744145 7.401902 7.426470 7.003232 4.468772 4.778849 9.363755 9.020170 2.584422 3.138352 9.806279 9.476553 2.557282 3.104165 11.350034 11.626902 0.000000 5.148439 2.625071 3.174902 5.254073 6.697411 7.166252 4.248076 8.706722 2.809496 9.441569 2.195506 10.967291 1.107956 11.835748 2.133594 5.346714 7.041023 7.413413 6.959191 6.822830 4.807388 4.437789 9.182762 9.072427 3.137276 2.596191 9.290599 9.178558 3.103487 2.548098 11.254360 11.346798 1.762881 0.000000 0.990817 8.533958 8.138652 2.029529 2.641663 3.334873 3.280026 4.443649 3.865087 5.535915 5.294485 6.779362 6.212524 7.962755 7.616513 2.400170 3.625976 2.450414 2.910944 4.057435 4.140406 3.504417 4.246461 5.090373 4.142990 3.436641 5.300947 5.997219 5.895580 5.429032 7.218053 6.649974 6.407848 5.989473 0.000000 7.854435 13.752317 12.153607 7.861339 6.714848 5.312317 8.217332 4.281542 9.626328 2.841635 10.220510 2.197777 11.662029 1.106514 12.439877 8.797528 7.114530 6.800920 5.209006 5.480469 8.325495 7.521064 4.467818 4.812081 10.359508 9.702382 2.613824 3.165156 10.318511 9.668931 3.108187 2.548172 12.297893 11.757490 7.836649 0.000000 8.912650 14.822947 13.143716 8.684871 7.352190 6.097547 9.088282 4.781739 10.581212 3.540179 11.194863 2.205124 12.692835 1.105644 13.471653 9.514649 7.520772 7.384796 6.276468 6.254215 9.013141 8.521742 4.937718 4.938359 11.206768 10.791202 3.818607 3.820469 11.149320 10.740680 2.531515 2.529727 13.245435 12.901787 8.853236 1.787479 0.000000 8.195915 13.436229 11.644347 7.907786 6.715852 5.316101 8.037187 4.285327 9.491834 2.843627 9.916934 2.198150 11.415656 1.106463 12.067523 8.826497 6.871234 7.008417 5.509783 5.188353 7.921598 7.363277 4.814251 4.475409 10.201896 9.760884 3.163563 2.618184 9.831138 9.381635 2.547753 3.108147 12.038156 11.671208 8.329477 1.785360 1.787268 0.000000 8.530287 0.995926 2.387909 8.368531 9.663379 10.009974 7.079585 11.485931 5.809881 12.066021 4.516195 13.564592 3.274279 14.286469 1.970339 8.435038 9.768280 10.527293 9.949170 9.396834 7.230336 7.184986 12.148561 11.694892 5.976516 5.990526 12.018655 11.556656 4.685093 4.691929 13.735505 14.127699 3.534447 3.538701 9.425236 14.288180 15.353498 13.901692 0.000000 1.0690480 0.1249321 0.1151560 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= 187 187 187 187 187 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 7756 LenP2D= 24441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.91D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.959545849090 -696.129531232501 -0.169985383412 -696.306988512804 -0.177457280303 -695.072004605343 1.234983907461 -696.294316650232 -1.222312044889 -696.438750061468 -0.144433411236 -696.438919321493 -0.000169260024 -696.439360921380 -0.000441599888 -696.439394872104 -0.000033950724 -696.439499518154 -0.000104646049 -696.439498956535 0.000000561619 -696.439499730738 -0.000000774203 -696.439499753704 -0.000000022966 -696.439499763238 -0.000000009534 -696.439499764297 -0.000000001060 -696.439499764304 -0.000000000007 -696.439499764300 0.000000000005 -696.439499764 17 6.937693357932e+02 -3.558439376809e+03 1.201583110242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83314341e-01 -8.42611122e-01 2.16468152e-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 35 36 37 38 39 8 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 1 1 1 1 -0.012423159 0.007119577 -0.030498760 -0.023573144 -0.017161867 -0.012716909 0.009614419 0.040906396 0.016123583 0.001249061 0.009247499 0.021476583 -0.001012127 0.005247651 0.000503006 0.001858639 0.001074431 0.001598031 -0.005008529 0.000817199 -0.008582818 -0.006025805 -0.001643768 -0.001646670 -0.001341978 -0.002776818 -0.001076444 0.001270294 -0.008230201 0.005306805 0.002924224 0.001449249 0.002152984 -0.002468080 0.003647995 -0.003883063 0.003691711 0.003448025 0.002055738 0.006081012 0.002495874 0.000898418 0.017749464 -0.027997279 -0.002661008 -0.003879509 -0.007151707 0.012195609 0.000703274 0.000156741 0.008017566 0.004687522 -0.008636212 0.000310010 -0.002115786 -0.000558634 -0.007201263 -0.005055793 0.006346003 0.000561193 0.002428440 0.000776465 0.007224076 0.005709809 0.005338083 -0.002590297 0.005856124 -0.006460394 -0.001039623 0.001165394 0.000218884 0.008480035 -0.004054848 -0.007467638 0.003979495 0.002488264 -0.003775290 -0.005973903 -0.000244043 0.000414232 -0.008160159 -0.004177232 0.006783733 0.001061279 -0.000676641 0.003535716 0.005997954 0.002429432 0.005548069 -0.002257079 -0.000293283 -0.000973180 0.008034035 0.003083146 -0.007525877 -0.000478303 -0.004995607 -0.007139550 -0.000641695 -0.002672518 -0.005506952 -0.005935956 0.008694574 -0.012146662 -0.006604647 0.000130074 0.000375238 -0.007290176 0.007562966 0.003324766 0.000704666 -0.003218896 0.006629345 0.000734773 -0.006140863 0.010250856 0.001822934 0.040906396 0.008396770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.450507913358 -696.450542347586 -0.000034434228 -696.450540488449 0.000001859137 -696.450542666048 -0.000002177599 -696.450542746019 -0.000000079972 -696.450542749869 -0.000000003850 -696.450542750056 -0.000000000187 -696.450542750062 -0.000000000006 -696.450542750 8 6.928690878087e+02 -3.531730479599e+03 1.188800956927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153763. IVT= 139012 IEndB= 139012 NGot= 4160749568 MDV= 3966536006 LenX= 3966536006 LenY= 3966496361 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13237 0.85946 0.94447 0.92620 1.23818 1.16249 1.03012 0.45312 0.38448 0.32970 1.13238 0.85936 0.95497 0.89091 1.00583 1.17488 1.26013 0.23167 0.39752 0.51072 1.13255 0.85916 0.97801 0.85282 1.28887 1.06752 1.01774 0.44960 0.22091 0.36498 1.17449 0.81403 0.73870 0.59165 0.90540 0.91295 0.70381 0.05222 0.17399 -0.01236 1.17431 0.81415 0.72308 0.63793 0.86870 0.88494 0.90141 0.07802 0.14916 0.24466 1.17428 0.81424 0.72244 0.61759 0.86557 0.88155 0.91300 0.07561 0.12028 0.18192 1.17428 0.81417 0.72569 0.62161 0.86660 0.88226 0.91916 0.06081 0.12946 0.22702 1.17431 0.81421 0.72283 0.62463 0.86605 0.88420 0.90085 0.07381 0.13184 0.17288 1.17428 0.81421 0.72111 0.63044 0.85707 0.87543 0.92762 0.04863 0.11908 0.19640 1.17432 0.81423 0.72477 0.61237 0.86570 0.88268 0.90139 0.06650 0.13276 0.17922 1.17428 0.81426 0.72299 0.62060 0.84210 0.89294 0.92643 0.05146 0.12102 0.20994 1.17431 0.81428 0.72458 0.60642 0.86311 0.88286 0.90270 0.09227 0.11982 0.17444 1.17424 0.81419 0.72704 0.63541 0.87616 0.87931 0.93343 0.08401 0.13908 0.22555 1.17426 0.81436 0.72494 0.68437 0.90747 0.88410 0.90712 0.21202 0.17172 0.21561 1.17473 0.81391 0.81089 0.25053 0.81138 0.88912 0.70614 0.08351 0.10775 0.18166 0.51787 0.29499 0.51210 0.28353 0.51343 0.28695 0.51133 0.27837 0.51544 0.27459 0.51277 0.29118 0.51237 0.26058 0.51369 0.30277 0.51364 0.30003 0.51375 0.31200 0.51113 0.25500 0.51340 0.29757 0.51330 0.29853 0.51250 0.27652 0.51214 0.26813 0.51422 0.29152 0.51418 0.29237 0.50596 0.24351 0.50561 0.23880 0.49126 0.17403 0.51090 0.27895 0.51143 0.27363 0.51089 0.27885 0.47379 0.15194 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H H H H -0.460607 -0.418374 -0.232176 -0.054869 -0.476365 -0.366477 -0.421075 -0.365611 -0.364260 -0.353940 -0.376020 -0.354795 -0.488414 -0.695975 0.170377 0.187142 0.204367 0.199615 0.210308 0.209972 0.196044 0.227048 0.183548 0.186335 0.174248 0.233877 0.189026 0.188169 0.210980 0.219739 0.194266 0.193452 0.250532 0.255583 0.334716 0.210145 0.214944 0.210258 0.374269 0.00000 4.35809517e-01 -8.96919983e-01 3.16699177e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1077 -2.2797 0.8050 2.6594 -88.5378 -95.1907 -94.8893 -0.6294 0.3249 -2.1298 4.3348 -2.3181 -2.0167 -0.6294 0.3249 -2.1298 -143.2442 -38.6517 1.9050 10.6008 9.3691 -8.0282 -17.7919 0.0279 -7.6612 18.4148 -9587.9460 -1138.4684 -274.8629 -543.0063 19.6929 -129.2959 26.4226 -2.5150 6.8583 -2003.7596 -1786.9290 -234.9870 -35.7792 10.5957 -56.8344 0 -696.4505428 6.292E-9 2.538E-5 3.2228038,-1.7234407,-1.4993631,-0.4679741,0.2415479,-1.583474 C01 [X(C12H24O3)] 0.4358095 -0.89692 0.3166992 @ -0.000018095 0.000013247 -0.000126164 -0.000020654 -0.000005815 -0.000022464 -0.000023744 -0.000046666 -0.000013773 -0.000011579 0.000058450 0.000075339 -0.000026390 0.000010122 0.000004077 0.000017789 0.000013141 -0.000011205 0.000003204 -0.000027351 -0.000025991 -0.000018238 -0.000044697 0.000016269 -0.000000761 -0.000025101 -0.000018964 -0.000004248 0.000008539 -0.000013615 0.000025201 0.000025332 0.000006033 0.000015889 -0.000002907 -0.000001274 0.000015443 -0.000070259 -0.000051990 0.000009720 0.000004539 -0.000000425 0.000039008 0.000121116 0.000061979 -0.000017541 0.000008834 0.000022448 0.000008384 0.000005225 0.000019607 -0.000010428 0.000004983 -0.000013435 -0.000003210 -0.000005465 -0.000007097 0.000002802 -0.000014439 0.000006688 0.000021293 0.000014434 0.000050482 -0.000005582 -0.000027506 0.000012226 0.000005517 -0.000002476 0.000000827 -0.000001866 -0.000005162 0.000002384 -0.000000603 0.000001449 0.000005273 -0.000010829 0.000006002 -0.000006889 0.000005045 -0.000000183 -0.000000872 -0.000000225 0.000002409 0.000005241 0.000002051 -0.000004249 0.000002369 0.000000755 0.000007927 -0.000006062 -0.000002891 -0.000001741 0.000006848 -0.000002056 -0.000010088 -0.000000681 -0.000000529 0.000015107 0.000008907 -0.000004316 0.000003157 0.000013031 0.000020336 -0.000028589 -0.000006742 -0.000002211 -0.000005891 -0.000004619 0.000013724 -0.000005681 0.000004698 -0.000001150 -0.000001769 0.000007239 -0.000019013 0.000012026 0.000000297 192.12659999999994 AuxInfo=1/0/N:14,12,10,8,6,9,11,5,7,13,4,15,1,2,3/CRV:12.3,15.1/rA:39OOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000037289 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,12,10,8,6,9,11,5,7,13,4,15,1,2,3/CRV:12.3,15.1/rA:39OOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15019.inp" -scrdir="/scratch/" chk=000037289-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 000037289 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 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000125 0.000030 0.036016 0.010803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.6099022727 198 456 198 60 60 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,12,10,8,6,9,11,5,7,13,4,15,1,2,3/CRV:12.3,15.1/rA:39OOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.663294 0.000000 7.172176 2.320736 0.000000 1.484205 7.530757 6.826413 0.000000 2.499205 8.878004 7.918069 1.546465 0.000000 3.095355 9.306063 8.074632 2.607898 1.545132 0.000000 2.408416 6.313429 5.367630 1.536937 2.590524 3.129829 0.000000 4.444072 10.804603 9.477736 3.970253 2.572065 1.544955 4.610622 0.000000 2.975422 4.964447 4.447165 2.566879 3.958175 4.614246 1.543746 6.119435 0.000000 5.462848 11.461416 9.955367 5.184420 3.957572 2.580394 5.572430 1.545403 7.058465 0.000000 4.347185 3.789648 2.918291 3.942339 5.156455 5.544869 2.568120 7.029051 1.543562 7.766552 0.000000 6.833514 12.968668 11.419772 6.521273 5.154998 3.964650 7.013993 2.582962 8.524366 1.545873 9.255419 0.000000 5.326415 2.409049 2.482873 5.121862 6.480856 6.978520 3.936766 8.487570 2.555465 9.248452 1.540243 10.749838 0.000000 7.958024 13.757181 12.090564 7.759358 6.497553 5.156652 8.096062 3.961250 9.568994 2.576270 10.153368 1.544095 11.642194 0.000000 6.692994 1.407467 1.250348 6.451305 7.708846 8.048503 5.121565 9.522479 3.918678 10.140622 2.553815 11.636691 1.515195 12.411420 0.000000 2.124034 7.552142 7.090739 1.115270 2.168983 3.540222 2.170192 4.737833 2.732092 6.080831 4.199143 7.320172 5.181782 8.641774 6.585516 0.000000 3.440003 9.015024 7.968037 2.168790 1.109912 2.184767 2.877838 2.867914 4.234448 4.288091 5.312913 5.340864 6.660591 6.730754 7.822452 2.443944 0.000000 2.733100 9.698402 8.894271 2.172626 1.112414 2.177842 3.527173 2.732134 4.734416 4.198936 6.061971 5.200006 7.289466 6.618778 8.596566 2.479596 1.774195 0.000000 2.695029 9.231985 8.105985 2.778874 2.175552 1.108409 3.326064 2.184220 4.639590 2.822286 5.586623 4.263654 6.935754 5.287179 8.024207 3.807496 3.091678 2.584695 0.000000 3.573710 8.766010 7.329960 2.918877 2.185705 1.108462 2.864645 2.174237 4.366891 2.798204 5.021563 4.242372 6.525423 5.263151 7.445110 3.888949 2.493877 3.094190 1.775842 0.000000 3.373350 6.532593 5.375045 2.164540 2.748237 3.307768 1.108956 4.613324 2.187390 5.598264 2.828064 6.954424 4.255248 8.062093 5.281452 2.567001 2.596516 3.775283 3.816540 2.845492 0.000000 2.585418 6.491821 5.319762 2.159939 2.882180 2.842615 1.106722 4.349267 2.177869 5.040766 2.785262 6.551325 4.218319 7.480996 5.234787 3.075776 3.342444 3.856388 2.835687 2.390275 1.783477 0.000000 4.493681 11.413037 10.247887 4.207672 2.804466 2.180565 5.149316 1.110792 6.585109 2.179094 7.657524 2.810985 9.049003 4.248344 10.186267 4.852577 3.231200 2.503661 2.534110 3.091534 5.273620 4.992011 0.000000 5.060663 11.032554 9.642938 4.287885 2.797670 2.183625 4.855234 1.110782 6.385707 2.179933 7.248907 2.808929 8.730371 4.249694 9.730954 4.897863 2.644508 3.009056 3.100677 2.538167 4.609490 4.751242 1.776265 0.000000 3.417778 5.085485 4.872795 2.816262 4.208290 5.162131 2.179690 6.590390 1.111099 7.688317 2.182529 9.087891 2.789334 10.237047 4.204727 2.520920 4.316412 4.864519 5.313443 5.015824 2.525039 3.093501 6.974837 6.736192 0.000000 2.577759 5.099027 4.885011 2.759327 4.250075 4.843767 2.164102 6.372831 1.106895 7.266433 2.189010 8.754368 2.797938 9.763948 4.216872 2.977401 4.762762 4.869644 4.623824 4.755280 3.088002 2.527783 6.718730 6.800808 1.779068 0.000000 5.254426 11.405350 9.981795 5.280322 4.250335 2.808740 5.689869 2.180201 7.081127 1.110145 7.800120 2.180485 9.221006 2.801686 10.124399 6.249961 4.820120 4.432601 2.595233 3.119879 5.917230 5.038748 2.533614 3.095699 7.798573 7.128333 0.000000 5.745158 11.021534 9.356321 5.343536 4.245933 2.809888 5.423281 2.181107 6.893962 1.110243 7.396656 2.179536 8.905775 2.803715 9.663066 6.284939 4.449107 4.737272 3.148362 2.570174 5.332525 4.797384 3.095786 2.537903 7.584470 7.203319 1.775388 0.000000 4.970698 4.085295 2.842939 4.256736 5.270259 5.669051 2.811317 7.055872 2.188036 7.801547 1.107327 9.229975 2.175146 10.139349 2.785437 4.455075 5.201783 6.247284 5.909221 5.023752 2.618055 3.115771 7.771841 7.114579 2.544524 3.106125 7.980848 7.339965 0.000000 4.441709 4.090908 2.851801 4.223050 5.308530 5.388158 2.801486 6.860550 2.183324 7.394939 1.106900 8.910347 2.174084 9.670816 2.791061 4.729611 5.580505 6.256454 5.306938 4.770575 3.163889 2.561444 7.550529 7.181634 3.099588 2.547256 7.337419 6.953779 1.768457 0.000000 7.246848 13.153017 11.550570 6.716377 5.269105 4.251400 7.172664 2.810796 8.712792 2.178380 9.417840 1.109315 10.936922 2.182070 11.801654 7.422305 5.222273 5.350198 4.795161 4.435320 6.947234 6.819738 3.135803 2.579655 9.189970 9.066218 3.094045 2.531910 9.269145 9.153809 0.000000 6.863972 13.477320 12.064165 6.665144 5.270812 4.249978 7.376093 2.808021 8.861632 2.178787 9.738522 1.109387 11.195768 2.181695 12.183341 7.391022 5.539304 5.079738 4.451927 4.775032 7.404953 6.992242 2.578834 3.126744 9.366838 9.007033 2.536124 3.093725 9.784824 9.449771 1.774765 0.000000 5.604485 2.618857 3.176272 5.277072 6.664829 7.378873 4.253237 8.861086 2.808998 9.763886 2.197631 11.229330 1.108120 12.223023 2.132412 5.100156 6.744145 7.401902 7.426470 7.003231 4.468772 4.778849 9.363755 9.020170 2.584423 3.138352 9.806279 9.476553 2.557282 3.104165 11.350035 11.626902 0.000000 5.148439 2.625070 3.174902 5.254074 6.697412 7.166253 4.248076 8.706723 2.809496 9.441569 2.195507 10.967291 1.107956 11.835749 2.133594 5.346714 7.041023 7.413413 6.959192 6.822830 4.807389 4.437789 9.182762 9.072427 3.137277 2.596192 9.290599 9.178559 3.103488 2.548099 11.254360 11.346799 1.762882 0.000000 0.990817 8.533957 8.138651 2.029529 2.641663 3.334872 3.280026 4.443649 3.865087 5.535916 5.294484 6.779362 6.212524 7.962755 7.616513 2.400169 3.625975 2.450414 2.910944 4.057435 4.140405 3.504418 4.246461 5.090373 4.142989 3.436640 5.300947 5.997219 5.895580 5.429032 7.218053 6.649975 6.407848 5.989473 0.000000 7.854435 13.752317 12.153607 7.861339 6.714848 5.312317 8.217332 4.281541 9.626328 2.841635 10.220509 2.197777 11.662030 1.106514 12.439877 8.797528 7.114530 6.800920 5.209006 5.480470 8.325495 7.521065 4.467818 4.812081 10.359508 9.702382 2.613824 3.165156 10.318510 9.668931 3.108187 2.548173 12.297893 11.757490 7.836649 0.000000 8.912650 14.822947 13.143716 8.684871 7.352190 6.097547 9.088282 4.781739 10.581212 3.540179 11.194863 2.205124 12.692836 1.105644 13.471654 9.514649 7.520773 7.384796 6.276468 6.254216 9.013141 8.521743 4.937719 4.938360 11.206769 10.791203 3.818608 3.820470 11.149319 10.740680 2.531515 2.529727 13.245436 12.901788 8.853236 1.787480 0.000000 8.195915 13.436229 11.644347 7.907786 6.715853 5.316101 8.037188 4.285327 9.491834 2.843627 9.916934 2.198151 11.415657 1.106463 12.067524 8.826497 6.871235 7.008417 5.509783 5.188354 7.921598 7.363277 4.814251 4.475410 10.201896 9.760885 3.163564 2.618185 9.831138 9.381635 2.547753 3.108147 12.038157 11.671209 8.329478 1.785361 1.787268 0.000000 8.530287 0.995927 2.387910 8.368532 9.663380 10.009974 7.079585 11.485931 5.809881 12.066022 4.516195 13.564592 3.274279 14.286470 1.970339 8.435038 9.768280 10.527294 9.949170 9.396834 7.230336 7.184986 12.148561 11.694892 5.976517 5.990527 12.018655 11.556656 4.685094 4.691930 13.735506 14.127699 3.534447 3.538702 9.425236 14.288180 15.353498 13.901692 0.000000 C12H24O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,12,10,8,6,9,11,5,7,13,4,15,1,2,3/CRV:12.3,15.1/rA:39OOO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0690480 0.1249321 0.1151560 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= 9591 NPrTT= 47358 LenC2= 7756 LenP2D= 24441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.91D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -695.990781031774 -696.150483205241 -0.159702173467 -696.293669311965 -0.143186106724 -694.976122748646 1.317546563318 -696.298686786765 -1.322564038118 -696.448388826872 -0.149702040107 -696.449606921120 -0.001218094248 -696.450376902366 -0.000769981246 -696.450445307922 -0.000068405557 -696.450448580876 -0.000003272954 -696.450573535346 -0.000124954470 -696.450573474927 0.000000060418 -696.450573631472 -0.000000156545 -696.450573673854 -0.000000042382 -696.450573679402 -0.000000005547 -696.450573679603 -0.000000000202 -696.450573679595 0.000000000008 -696.450573680 17 6.928689546368e+02 -3.531730296343e+03 1.188800865754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198154099. IVT= 139348 IEndB= 139348 NGot= 4160749568 MDV= 3966535670 LenX= 3966535670 LenY= 3966496025 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026141. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 1.31D+02 3.47D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 3.23D+01 2.24D+00. 117 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 8.51D-02 5.26D-02. 116 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 3.58D-05 7.81D-04. 46 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 2.07D-09 4.99D-06. 5 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 1.54D-13 4.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 518 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.911 -1.610 133.989 -1.707 1.885 112.335 218.977 -6.256 226.865 -5.773 11.367 197.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1330.900S Thu May 4 12:31:13 2017 -18.80687 -18.76518 -18.75264 -10.03558 -9.94610 -9.91403 -9.89377 -9.89295 -9.88767 -9.88623 -9.88604 -9.88562 -9.88445 -9.88351 -9.87732 -1.01282 -0.93292 -0.91828 -0.73491 -0.72555 -0.70585 -0.68331 -0.65106 -0.61728 -0.58346 -0.54918 -0.52943 -0.51418 -0.50900 -0.50380 -0.44889 -0.44086 -0.43109 -0.42248 -0.40904 -0.39814 -0.39325 -0.38841 -0.37533 -0.36820 -0.34922 -0.34803 -0.34558 -0.33670 -0.33129 -0.32233 -0.31166 -0.30473 -0.30010 -0.29169 -0.29009 -0.27992 -0.27877 -0.27554 -0.27265 -0.27030 -0.26668 -0.26031 -0.23081 -0.21226 -0.04831 0.04068 0.04408 0.08370 0.08687 0.09005 0.09865 0.09919 0.11141 0.12104 0.12603 0.12935 0.14070 0.14430 0.14918 0.14968 0.15426 0.15668 0.16090 0.16314 0.17243 0.17799 0.17981 0.18340 0.18767 0.19313 0.20112 0.20714 0.20950 0.21362 0.21550 0.22594 0.22937 0.23777 0.24535 0.24666 0.25335 0.26659 0.27025 0.27814 0.28016 0.28992 0.29475 0.30478 0.31004 0.31271 0.32406 0.33543 0.34404 0.35123 0.36181 0.36482 0.36951 0.38105 0.38853 0.39822 0.41523 0.42422 0.42986 0.43749 0.44438 0.44827 0.46268 0.48238 0.49083 0.49388 0.50262 0.51089 0.51820 0.52182 0.54696 0.55259 0.60079 0.61905 0.64814 0.65159 0.67172 0.73167 0.76158 0.77396 0.78872 0.80674 0.81445 0.85280 0.85560 0.87111 0.89862 0.90349 0.91798 0.92593 0.95500 0.96870 0.98592 0.99410 0.99982 1.00314 1.01329 1.03073 1.03250 1.05616 1.05999 1.07923 1.08643 1.09874 1.11337 1.13655 1.15080 1.15651 1.17094 1.18348 1.20041 1.21789 1.23196 1.24900 1.27155 1.29166 1.36725 1.39696 1.50560 1.51528 1.56658 1.68166 1.69722 22.39154 22.48318 22.53346 22.56770 22.59239 22.62348 22.63690 22.66279 22.67095 22.68428 22.69261 22.70091 41.45480 41.51212 41.52428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O 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 H H H H -0.460600 -0.418374 -0.232178 -0.054909 -0.476344 -0.366492 -0.421152 -0.365630 -0.364268 -0.353939 -0.376019 -0.354820 -0.488454 -0.695979 0.170386 0.187154 0.204365 0.199614 0.210318 0.209983 0.196072 0.227075 0.183554 0.186345 0.174256 0.233886 0.189032 0.188174 0.210990 0.219742 0.194276 0.193463 0.250542 0.255594 0.334717 0.210147 0.214945 0.210259 0.374270 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.125883 -0.044104 -0.232178 0.132245 -0.072365 0.053809 0.001995 0.004269 0.043874 0.023268 0.054713 0.032919 0.017682 -0.060629 0.170386 0.00000 4.16223623e-01 9.01123158e-01 -3.30786578e-01 1.75911261e+02 -1.60966532e+00 1.33988605e+02 -1.70707774e+00 1.88489117e+00 1.12335338e+02 -11.4228 -4.9361 -0.0006 -0.0002 0.0010 4.0735 17.6679 23.5087 31.3528 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5839 23.3622 31.2467 45.4804 47.3877 63.6494 74.9690 100.6352 104.6970 119.9766 133.5059 137.4385 166.7610 171.2798 227.8676 231.8987 275.8214 310.0033 314.9453 377.8278 391.7158 424.3921 446.7686 496.1626 501.0477 585.4664 635.0963 639.3148 724.2269 727.4060 741.2340 770.2241 783.2377 828.8124 856.6891 872.1139 882.8217 905.8599 952.0607 982.3264 1001.4521 1008.2748 1027.8068 1039.5387 1059.3399 1068.5800 1078.6502 1080.3924 1090.2850 1096.8242 1116.0026 1121.3950 1145.4009 1193.3981 1215.5239 1222.6266 1231.4518 1244.1984 1252.2625 1261.8600 1278.9072 1279.2933 1284.2979 1288.6720 1291.2030 1297.6405 1303.2883 1319.2344 1339.1553 1353.2140 1354.8232 1367.6003 1371.8057 1388.7348 1398.1264 1436.5403 1447.0586 1456.3555 1462.9347 1465.1764 1466.3607 1474.2307 1476.8389 1482.0411 1483.1129 1488.3553 1668.9230 2911.9321 2945.1728 2949.3327 2954.9167 2958.0462 2966.4831 2971.8514 2973.6741 2976.6360 2985.0392 2985.2641 2993.0465 2996.6550 3003.1170 3019.9917 3027.1272 3029.3042 3044.7827 3045.6968 3064.1323 3068.3318 3070.7086 3511.3740 3558.8866 9.0833 4.9791 2.2336 2.6198 2.3663 2.2788 3.5162 3.0578 2.5560 1.8430 2.4381 2.3344 2.9341 5.3188 1.1519 3.1332 3.3971 1.3012 2.4971 3.0135 3.0439 3.1118 3.0536 3.0217 1.7887 4.6847 3.5706 1.3161 1.0707 1.1271 1.1170 1.5395 1.2241 2.3264 4.1643 1.3608 1.9083 1.6667 1.8047 1.5880 2.6611 3.2121 1.9998 3.7105 2.6687 1.8793 2.2585 2.1036 2.1431 1.7830 1.5472 2.5719 1.5359 1.6271 1.2823 1.3693 1.3609 1.3233 1.3672 1.2704 1.1724 1.3262 1.1004 1.0930 1.1017 1.1397 1.3628 1.4384 1.4085 1.5833 1.6044 1.5306 1.8398 1.2173 1.6567 1.0844 1.0839 1.0912 1.0671 1.0757 1.0752 1.0711 1.0433 1.0986 1.0811 1.0908 8.2015 1.0807 1.0623 1.0622 1.0589 1.0644 1.0591 1.0367 1.0599 1.0609 1.0615 1.0972 1.0607 1.0958 1.1014 1.0927 1.1040 1.0983 1.1039 1.1023 1.1031 1.1006 1.0993 1.0639 1.0660 0.0017 0.0016 0.0013 0.0032 0.0031 0.0054 0.0116 0.0182 0.0165 0.0156 0.0256 0.0260 0.0481 0.0919 0.0352 0.0993 0.1523 0.0737 0.1459 0.2535 0.2752 0.3302 0.3591 0.4383 0.2646 0.9461 0.8485 0.3169 0.3309 0.3514 0.3616 0.5381 0.4424 0.9415 1.8007 0.6098 0.8763 0.8058 0.9638 0.9028 1.5724 1.9240 1.2447 2.3624 1.7645 1.2643 1.5482 1.4467 1.5010 1.2638 1.1353 1.9055 1.1872 1.3653 1.1163 1.2060 1.2159 1.2069 1.2632 1.1918 1.1298 1.2788 1.0694 1.0694 1.0822 1.1307 1.3638 1.4750 1.4882 1.7082 1.7351 1.6867 2.0398 1.3832 1.9080 1.3185 1.3373 1.3636 1.3456 1.3606 1.3621 1.3716 1.3407 1.4217 1.4011 1.4237 13.4590 5.3993 5.4292 5.4439 5.4475 5.4874 5.4912 5.3945 5.5223 5.5383 5.5726 5.7611 5.5986 5.7976 5.8522 5.8717 5.9606 5.9380 6.0297 6.0246 6.1019 6.1051 6.1071 7.7287 7.9548 1.0697 0.0540 0.3781 0.1819 0.2476 0.8481 0.6181 0.8171 0.4033 0.1884 0.6353 0.9992 1.3547 1.8942 0.0593 1.7646 6.3474 125.0907 35.0302 6.6987 23.1786 1.9015 8.9870 18.5829 27.8380 14.0634 2.3298 126.6327 13.8279 8.2966 0.7910 12.9888 1.9084 11.6969 2.2668 0.5703 2.3503 2.5622 16.6568 13.1827 31.7662 82.0118 78.3344 70.1920 3.2063 18.4432 19.9814 15.7732 31.6650 15.7201 10.6749 7.4023 6.5921 3.8761 10.4061 13.9125 18.1289 0.6927 15.4594 9.2117 8.0264 16.9419 0.5038 2.2628 1.5308 2.0275 8.5534 11.2604 1.7501 13.6249 3.2099 0.6308 25.7991 10.9003 22.3738 29.5368 0.7745 1.5471 0.0783 0.3354 0.4588 1.8744 12.1059 18.7312 0.5804 24.3397 205.7006 52.9872 8.8555 46.5991 9.6769 35.9922 62.0969 33.5112 54.0299 48.3268 4.8565 2.8601 35.5067 18.8810 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