Gaussian 09 GINC-KIMIK2073 CBGUSER 000119096 EM64L-G09RevD.01 22-Aug-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 272.16819999999984 0 1 AuxInfo=1/0/N:11,14,8,20,19,18,17,10,7,9,12,6,16,15,21,13,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s12;s13;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9381.inp" -scrdir="/scratch/" chk=000119096.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 9 13 12 13 21 41 21 7 8 9 22 10 23 24 11 25 26 27 28 12 29 30 31 32 33 14 15 34 35 36 16 17 18 21 19 37 20 38 20 39 40 1.4211 1.3619 1.23 1.2212 1.3602 0.9811 1.2338 1.545 1.5452 1.5383 1.0992 1.5294 1.0986 1.0975 1.5224 1.0962 1.0971 1.0973 1.0959 1.5189 1.0956 1.0949 1.0951 1.0932 1.0935 1.5065 1.4848 1.0935 1.0927 1.0928 1.3808 1.3819 1.3948 1.4571 1.3949 1.0861 1.395 1.0869 1.3947 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 21 7 7 7 8 8 9 6 6 6 10 10 23 6 6 6 11 11 25 1 1 1 6 6 27 7 7 7 12 12 29 8 8 8 31 31 32 2 2 10 1 1 3 12 12 12 34 34 35 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 41 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 10 14 14 3 15 15 34 35 36 35 36 36 16 17 17 18 21 21 19 37 37 20 38 38 20 39 39 19 40 40 5 16 16 116.0747 111.8471 114.3463 109.1572 107.6301 112.2521 105.9238 107.1364 115.3516 108.4647 109.7962 108.0634 109.231 105.4571 115.1701 109.431 109.1546 108.7319 108.3463 105.5706 110.266 108.2465 109.9323 109.2867 111.014 108.0211 113.825 109.5233 110.0787 107.775 106.9474 108.529 109.7524 111.7665 111.5948 107.4285 107.5175 108.6026 122.7979 120.9717 116.1882 125.959 110.7867 123.2543 109.7286 109.5772 109.5965 109.0409 108.6744 110.2059 120.3243 117.6967 121.979 119.0149 122.2747 118.7104 119.0015 121.3934 119.6051 120.0029 121.8273 118.1644 119.9954 120.0039 120.0007 120.0064 120.0171 119.9762 122.3166 112.3693 125.314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 41 41 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 29 29 30 30 2 2 2 10 10 10 1 1 3 3 13 13 17 17 13 13 16 16 15 15 21 21 15 15 18 18 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 13 13 21 21 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 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 6 27 28 3 15 5 16 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 2 14 2 14 2 14 34 35 36 34 35 36 16 17 16 17 18 21 18 21 19 37 19 37 20 38 20 38 4 5 4 5 20 39 20 39 19 40 19 40 18 40 18 40 179.9975 -60.4998 57.2788 0.002 -179.936 -0.0451 -179.9921 57.5909 178.9192 -66.3207 -175.7389 -54.4106 60.3495 -59.782 61.5463 176.3065 60.8272 -61.9952 -177.0732 -64.2245 172.9532 57.8752 179.1733 56.351 -58.727 171.2353 52.3653 -66.6824 -60.909 -179.7789 61.1733 54.963 -63.9069 177.0453 176.9667 56.2597 -62.9887 55.4218 -65.2853 175.4664 -58.8254 -179.5325 61.2192 -179.5726 61.3461 -60.4886 -56.3779 -175.4593 62.706 57.8941 -61.1873 176.978 2.6291 -179.7181 124.3107 -58.0365 -119.1664 58.4864 -5.3864 114.3089 -124.6443 176.9147 -63.39 57.6568 89.9049 -90.0497 -90.0351 90.0104 -179.9783 0.0061 -0.0258 179.9586 179.9815 -0.0115 0.0278 -179.9652 0.0104 179.1505 -179.9745 -0.8344 149.9637 -29.9814 -30.0518 150.003 -0.0145 -179.9601 179.9786 0.0331 0.0021 179.7988 -179.1692 0.6276 0.0 -179.7968 179.9456 0.1487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 11491 LenP2D= 35928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.62D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00127 0.00217 0.00257 0.00303 0.00338 0.00470 0.00589 0.00699 0.01136 0.01924 0.02032 0.02142 0.02160 0.02167 0.02183 0.02213 0.02232 0.02243 0.02660 0.02722 0.03194 0.03382 0.03525 0.03604 0.03921 0.04632 0.04757 0.04785 0.05155 0.05186 0.05467 0.05475 0.05606 0.05732 0.06339 0.07150 0.07316 0.07559 0.08517 0.08839 0.09659 0.11398 0.12185 0.12551 0.13143 0.13847 0.15466 0.15951 0.15995 0.16001 0.16003 0.16015 0.16031 0.16064 0.16150 0.16275 0.16398 0.17511 0.18849 0.21792 0.22009 0.22162 0.22434 0.22971 0.23151 0.23967 0.24771 0.24971 0.25083 0.25233 0.25742 0.25808 0.27061 0.28069 0.28427 0.28623 0.29531 0.30055 0.30360 0.30578 0.31693 0.33583 0.33873 0.33905 0.33930 0.34033 0.34059 0.34151 0.34172 0.34197 0.34274 0.34332 0.34444 0.34499 0.34548 0.34593 0.35095 0.35261 0.35266 0.35281 0.35619 0.35803 0.37646 0.40504 0.42918 0.44585 0.46612 0.47246 0.50168 0.51086 0.51461 0.51718 0.53878 0.88995 0.90172 0.94760 RFO step: Lambda=-4.26820708D-08. 1 2 3 0.00164679 0.00000143 0.00000000 0.00000075 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.82260 2.62317 2.38013 2.36878 2.65637 1.88020 2.36833 2.93576 2.94040 2.90187 2.10034 2.90922 2.09160 2.09270 2.92209 2.09392 2.09028 2.08903 2.08892 2.89784 2.10261 2.09457 2.08986 2.08662 2.09027 2.88336 2.84175 2.08107 2.09385 2.08833 2.69432 2.67306 2.68052 2.81904 2.66791 2.06836 2.66456 2.06572 2.67135 2.06942 2.06905 2.02423 1.89341 1.99138 1.88746 1.87956 1.96486 1.86833 1.86639 1.98149 1.91523 1.92664 1.88715 1.90470 1.84311 2.01465 1.89160 1.88434 1.91011 1.90268 1.85370 1.88235 1.89358 1.87635 1.95147 1.96547 1.89196 1.98794 1.92290 1.95362 1.86540 1.89040 1.83530 1.92489 1.94335 1.95668 1.87092 1.87284 1.89169 2.13273 2.12077 2.02968 2.16592 1.94328 2.17104 1.92652 1.90606 1.94736 1.89080 1.92273 1.86855 2.15799 2.04120 2.08385 2.08622 2.11032 2.08221 2.10594 2.07202 2.10519 2.10455 2.07085 2.10762 2.09347 2.09087 2.09884 2.09134 2.09282 2.09889 2.11698 1.95538 2.21004 -3.04476 -0.92791 1.11474 0.16861 -3.05243 0.01262 -3.08897 1.00892 3.12271 -1.13611 -3.07344 -0.95965 1.06471 -1.06225 1.05154 3.07590 1.05974 -1.08908 -3.08998 -1.09993 3.03444 1.03354 3.13729 0.98847 -1.01243 3.03147 0.95108 -1.18425 -1.03545 -3.11584 1.03202 1.01167 -1.06872 3.07914 2.93266 0.83691 -1.19864 0.80319 -1.29256 2.95508 -1.19346 2.99397 0.95842 -3.06377 1.14467 -0.97801 -0.92478 -2.99952 1.16098 1.09577 -0.97897 -3.10165 -0.20889 2.92893 1.91894 -1.22643 -2.39478 0.74304 -0.31288 1.76407 -2.45692 2.83246 -1.37378 0.68842 0.90126 -2.22209 -2.32005 0.83978 -3.07636 0.16703 0.04657 -2.99322 3.08640 -0.04724 -0.03777 3.11178 -0.02056 3.14023 3.02088 -0.10151 -2.81124 0.37295 0.43192 -2.66708 0.00240 -3.13515 3.13588 -0.00167 -0.01490 -3.13917 3.10709 -0.01718 0.02411 -3.13487 -3.12155 0.00265 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 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 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -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 -0.00001 0.00002 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00002 0.00006 -0.00002 -0.00003 0.00013 -0.00008 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00009 -0.00005 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00005 0.00004 -0.00001 -0.00003 -0.00007 0.00005 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00001 0.00003 0.00012 0.00001 -0.00010 0.00001 -0.00002 -0.00003 -0.00007 -0.00019 0.00013 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-0.00002 0.00001 -0.00006 0.00002 0.00005 -0.00001 -0.00008 0.00010 -0.00011 0.00003 0.00006 -0.00012 0.00010 0.00002 0.00000 0.00004 -0.00006 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00009 0.00003 0.00006 0.00030 0.00044 0.00005 0.00008 0.00021 0.00015 0.00018 0.00021 0.00016 0.00018 0.00014 0.00008 0.00011 -0.00060 -0.00062 -0.00061 -0.00060 -0.00062 -0.00061 -0.00055 -0.00057 -0.00056 0.00020 0.00025 0.00018 0.00024 0.00029 0.00021 0.00024 0.00029 0.00021 0.00047 0.00036 0.00035 0.00050 0.00039 0.00038 0.00049 0.00038 0.00038 -0.00045 -0.00055 -0.00047 -0.00037 -0.00047 -0.00039 -0.00044 -0.00054 -0.00046 0.00064 0.00054 0.00075 0.00065 0.00071 0.00062 -0.00142 -0.00161 -0.00153 -0.00133 -0.00152 -0.00143 -0.00018 -0.00019 -0.00005 -0.00006 0.00004 0.00023 0.00005 0.00024 -0.00009 -0.00007 -0.00010 -0.00007 0.00002 0.00008 -0.00016 -0.00010 -0.00002 0.00002 0.00016 0.00020 0.00008 0.00001 0.00005 -0.00002 -0.00004 -0.00002 -0.00010 -0.00009 -0.00001 -0.00002 0.00006 0.00005 0.00010 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00005 0.00015 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00013 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00007 0.00001 0.00004 0.00000 -0.00006 -0.00005 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00009 0.00006 0.00016 -0.00001 -0.00010 0.00000 0.00001 -0.00009 -0.00007 -0.00018 0.00014 0.00012 0.00005 -0.00005 0.00001 0.00004 -0.00002 -0.00002 0.00009 -0.00012 -0.00008 -0.00004 -0.00003 -0.00003 0.00008 0.00009 0.00009 0.00005 -0.00020 0.00021 -0.00014 0.00000 0.00005 0.00005 -0.00007 -0.00004 -0.00001 0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00010 -0.00007 -0.00004 -0.00013 0.00024 -0.00029 0.00002 0.00019 -0.00012 0.00008 0.00004 0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00009 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00170 -0.00180 -0.00173 0.00066 0.00083 0.00003 -0.00007 -0.00033 -0.00036 -0.00045 -0.00022 -0.00025 -0.00034 -0.00038 -0.00041 -0.00050 -0.00035 -0.00037 -0.00024 -0.00047 -0.00048 -0.00035 -0.00037 -0.00039 -0.00026 -0.00026 -0.00015 -0.00030 -0.00005 0.00006 -0.00009 -0.00009 0.00002 -0.00013 0.00063 0.00026 0.00036 0.00083 0.00046 0.00055 0.00080 0.00043 0.00052 0.00002 0.00001 0.00000 0.00007 0.00006 0.00005 -0.00003 -0.00005 -0.00005 0.00218 0.00174 0.00245 0.00201 0.00249 0.00204 -0.00343 -0.00389 -0.00359 -0.00298 -0.00345 -0.00315 -0.00019 -0.00023 -0.00001 -0.00005 0.00004 0.00033 0.00008 0.00038 0.00008 0.00017 0.00005 0.00014 -0.00015 -0.00012 -0.00044 -0.00042 0.00051 0.00040 0.00080 0.00069 -0.00011 -0.00010 -0.00020 -0.00019 0.00009 0.00015 0.00006 0.00012 0.00004 -0.00002 0.00004 -0.00003 2.82270 2.62317 2.38013 2.36878 2.65643 1.88020 2.36828 2.93591 2.94033 2.90186 2.10035 2.90921 2.09160 2.09269 2.92206 2.09393 2.09029 2.08904 2.08890 2.89771 2.10257 2.09461 2.08988 2.08661 2.09026 2.88343 2.84176 2.08111 2.09385 2.08827 2.69427 2.67307 2.68053 2.81907 2.66790 2.06836 2.66457 2.06572 2.67138 2.06942 2.06905 2.02415 1.89346 1.99154 1.88745 1.87946 1.96486 1.86834 1.86631 1.98141 1.91504 1.92678 1.88727 1.90476 1.84306 2.01467 1.89164 1.88432 1.91009 1.90277 1.85358 1.88227 1.89355 1.87632 1.95145 1.96555 1.89205 1.98803 1.92295 1.95342 1.86561 1.89027 1.83529 1.92495 1.94340 1.95661 1.87088 1.87284 1.89171 2.13279 2.12070 2.02969 2.16591 1.94338 2.17096 1.92648 1.90593 1.94760 1.89051 1.92276 1.86875 2.15788 2.04128 2.08388 2.08622 2.11027 2.08223 2.10591 2.07205 2.10520 2.10452 2.07094 2.10756 2.09348 2.09088 2.09883 2.09136 2.09282 2.09888 2.11699 1.95540 2.21001 -3.04646 -0.92971 1.11300 0.16926 -3.05159 0.01265 -3.08904 1.00859 3.12235 -1.13657 -3.07366 -0.95990 1.06437 -1.06263 1.05113 3.07540 1.05939 -1.08945 -3.09022 -1.10039 3.03396 1.03319 3.13692 0.98808 -1.01269 3.03122 0.95093 -1.18455 -1.03550 -3.11578 1.03192 1.01159 -1.06870 3.07901 2.93329 0.83717 -1.19828 0.80402 -1.29210 2.95563 -1.19267 2.99440 0.95894 -3.06375 1.14468 -0.97801 -0.92471 -2.99947 1.16103 1.09574 -0.97902 -3.10170 -0.20671 2.93066 1.92139 -1.22442 -2.39229 0.74508 -0.31630 1.76018 -2.46051 2.82948 -1.37722 0.68527 0.90107 -2.22233 -2.32006 0.83973 -3.07632 0.16736 0.04665 -2.99285 3.08648 -0.04706 -0.03772 3.11192 -0.02071 3.14010 3.02044 -0.10193 -2.81073 0.37335 0.43272 -2.66639 0.00229 -3.13525 3.13567 -0.00186 -0.01481 -3.13902 3.10715 -0.01706 0.02415 -3.13489 -3.12152 0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.007006 0.001647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 9 13 12 13 21 41 21 7 8 9 22 10 23 24 11 25 26 27 28 12 29 30 31 32 33 14 15 34 35 36 16 17 18 21 19 37 20 38 20 39 40 1.4937 1.3881 1.2595 1.2535 1.4057 0.995 1.2533 1.5535 1.556 1.5356 1.1115 1.5395 1.1068 1.1074 1.5463 1.1081 1.1061 1.1055 1.1054 1.5335 1.1127 1.1084 1.1059 1.1042 1.1061 1.5258 1.5038 1.1013 1.108 1.1051 1.4258 1.4145 1.4185 1.4918 1.4118 1.0945 1.41 1.0931 1.4136 1.0951 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 9 21 7 7 7 8 8 9 6 6 6 10 10 23 6 6 6 11 11 25 1 1 1 6 6 27 7 7 7 12 12 29 8 8 8 31 31 32 2 2 10 1 1 3 12 12 12 34 34 35 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 4 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 41 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 6 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 10 14 14 3 15 15 34 35 36 35 36 36 16 17 17 18 21 21 19 37 37 20 38 38 20 39 39 19 40 40 5 16 16 115.9801 108.4843 114.0975 108.1435 107.691 112.578 107.0474 106.9365 113.5308 109.7345 110.3885 108.1257 109.1314 105.6025 115.4312 108.3808 107.965 109.4411 109.0154 106.2089 107.8507 108.4943 107.5072 111.8111 112.6129 108.4013 113.9007 110.1741 111.9341 106.8796 108.3121 105.1548 110.2882 111.3459 112.1094 107.1961 107.306 108.3861 122.1963 121.5112 116.2922 124.0981 111.3415 124.3914 110.3816 109.2091 111.5756 108.335 110.1645 107.0603 123.6439 116.9523 119.3957 119.5315 120.9123 119.3019 120.6616 118.7183 120.6186 120.5818 118.6512 120.7577 119.9472 119.7978 120.2546 119.8252 119.9097 120.2577 121.294 112.0349 126.6259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 41 41 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 29 29 30 30 2 2 2 10 10 10 1 1 3 3 13 13 17 17 13 13 16 16 15 15 21 21 15 15 18 18 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 13 13 21 21 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 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 6 27 28 3 15 5 16 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 1 27 28 1 27 28 1 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 2 14 2 14 2 14 34 35 36 34 35 36 16 17 16 17 18 21 18 21 19 37 19 37 20 38 20 38 4 5 4 5 20 39 20 39 19 40 19 40 18 40 18 -174.4517 -53.1654 63.8698 9.6604 -174.8911 0.723 -176.985 57.807 178.9183 -65.0944 -176.0951 -54.9838 61.0035 -60.8625 60.2488 176.2361 60.7184 -62.3996 -177.0427 -63.0213 173.8608 59.2177 179.7532 56.6353 -58.0078 173.6907 54.4927 -67.8524 -59.3266 -178.5247 59.1302 57.9646 -61.2334 176.4215 168.0293 47.9515 -68.6769 46.0197 -74.0581 169.3135 -68.3804 171.5418 54.9134 -175.5411 65.585 -56.0357 -52.986 -171.86 66.5193 62.7831 -56.0909 -177.7116 -11.9688 167.8151 109.947 -70.2691 -137.2109 42.573 -17.9265 101.0738 -140.7712 162.288 -78.7117 39.4433 51.6383 -127.3166 -132.9291 48.1159 -176.2625 9.5701 2.6683 -171.4991 176.8374 -2.7065 -2.164 178.2921 -1.1781 179.9218 173.084 -5.8161 -161.0722 21.3684 24.7472 -152.8123 0.1373 -179.6306 179.6725 -0.0954 -0.8537 -179.8611 178.023 -0.9843 1.3814 -179.6148 -178.8518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.118446 6.595301 9.316831 9.362918 6.809716 6.302615 7.894875 12.935585 12.105789 11.759734 5.007077 0.000000 5.590195 11.725387 5.089247 6.103889 6.221265 7.898338 9.242849 8.233826 6.932231 10.362713 8.973521 11.616392 4.661947 12.885891 3.444464 3.929861 2.174622 3.437443 1.095089 2.181165 5.414387 7.598592 9.190001 9.683377 8.999468 7.396113 6.948375 7.382561 10.098304 10.751163 9.443101 8.410758 9.852663 13.645043 13.352205 12.757823 2.513473 4.349110 0.000000 6.076799 12.529850 6.224308 4.807361 5.788470 8.303881 9.803846 8.161157 7.559637 10.787516 8.751548 12.202436 5.434160 13.336128 3.933725 3.446698 3.440073 2.174072 2.181038 1.094896 4.682298 8.093450 10.029341 10.182830 8.848558 7.148431 7.929254 7.896452 10.533318 10.928524 8.930891 8.220562 9.774462 14.225989 13.654938 13.114513 4.351118 2.515087 2.517082 0.000000 4.549895 9.716822 5.884399 0.994960 2.375566 5.627497 6.929143 4.564308 5.414930 7.672043 4.310602 9.126045 4.885597 10.008838 4.468537 3.257418 5.696567 3.736543 5.979113 5.146284 1.962843 6.042671 7.705721 6.898098 5.200642 3.758101 6.422665 5.231374 7.816727 7.289799 3.963906 3.863229 5.354551 11.058012 9.895909 9.900161 6.620372 3.310796 7.055500 5.768853 0.000000 0.6531429 0.1206227 0.1099657 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= 234 234 235 236 236 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 70626 LenC2= 11521 LenP2D= 36019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.19D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.039417669396 -996.204026273164 -0.164608603769 -996.332678765672 -0.128652492508 -995.426426539372 0.906252226300 -996.479873889731 -1.053447350358 -996.536070628268 -0.056196738538 -996.557919255475 -0.021848627207 -996.558766388098 -0.000847132623 -996.558879107533 -0.000112719435 -996.558895825404 -0.000016717870 -996.559019648633 -0.000123823229 -996.559023033708 -0.000003385075 -996.559021504896 0.000001528812 -996.559023834140 -0.000002329244 -996.559023928128 -0.000000093988 -996.559023932014 -0.000000003886 -996.559023932330 -0.000000000316 -996.559023932414 -0.000000000084 -996.559023932427 -0.000000000012 -996.559023932 19 9.931832725154e+02 -5.607141862147e+03 1.978274314810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.68735952e-01 -7.94486250e-02 -2.01878485e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012972348 -0.005607935 -0.023308611 -0.001709286 -0.003701830 0.043997136 -0.009664870 -0.001245764 0.047681207 0.028610144 0.008912093 0.000011659 -0.032529386 0.012309912 0.006148585 0.002129786 0.001248668 -0.004563695 0.003686729 0.000095603 0.004672440 0.002117922 -0.002096239 -0.000102981 -0.035836677 0.001279029 0.008178952 0.006627805 -0.000788421 0.006165464 -0.000697246 0.003985856 0.000599390 0.003128877 0.005310046 -0.026884922 0.014134758 0.005140117 -0.027455116 -0.004168759 -0.003923303 0.002527434 -0.028499256 -0.003907914 0.006427365 0.020101696 0.009792799 -0.006363497 0.004811608 -0.016488070 -0.003331347 0.017075903 0.000718900 -0.008657926 0.004455084 -0.012823653 -0.002281758 0.008925711 -0.000034340 -0.006320453 -0.003107495 -0.006110458 -0.000593998 0.001221627 -0.007795626 -0.003661928 -0.000755408 -0.004525965 0.004273947 -0.001397883 0.004312055 0.004162041 -0.005632855 -0.002121798 -0.005856023 0.005961974 -0.002725548 -0.001371365 -0.002762758 -0.004049475 0.006374035 0.000683281 0.004851295 0.004706828 0.000500891 -0.003499902 -0.009712861 -0.000167352 0.005015786 -0.008663677 0.001240417 0.005963512 -0.003238608 0.004804113 0.001459380 0.004860835 -0.006905676 0.002236330 0.004183852 -0.004539005 0.000046176 0.002689178 -0.001190387 0.005246478 -0.007646074 -0.000615572 -0.002849904 -0.009423581 -0.004452607 -0.002873622 0.002300588 -0.000191629 0.006220674 0.002188501 0.001964584 -0.005934469 -0.001427556 0.005056407 -0.000477494 -0.003229649 -0.005387557 0.009437020 0.001946186 0.047681207 0.010741955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.581142743119 -996.581174369610 -0.000031626491 -996.581174244809 0.000000124801 -996.581174489166 -0.000000244357 -996.581174538715 -0.000000049549 -996.581174547828 -0.000000009112 -996.581174548827 -0.000000000999 -996.581174548944 -0.000000000118 -996.581174548888 0.000000000056 -996.581174549 9 9.917798972574e+02 -5.589264341185e+03 1.970199856194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209132 IEndB= 209132 NGot= 402653184 MDV= 402523443 LenX= 402523443 LenY= 402460502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819355 -18.802918 -18.775270 -18.760135 -18.757160 -10.048983 -10.031593 -9.993601 -9.949294 -9.947327 -9.946745 -9.932854 -9.931971 -9.930914 -9.930718 -9.911020 -9.907932 -9.903320 -9.896641 -9.889739 -9.878075 -1.025442 -1.006513 -0.952629 -0.944299 -0.929410 -0.808125 -0.749356 -0.721802 -0.713939 -0.703781 -0.668482 -0.660712 -0.625047 -0.605077 -0.573898 -0.567337 -0.559850 -0.517463 -0.493197 -0.489621 -0.473198 -0.464366 -0.443361 -0.434739 -0.429620 -0.425309 -0.418231 -0.415200 -0.408507 -0.403697 -0.396397 -0.391808 -0.385248 -0.383847 -0.367476 -0.360382 -0.355479 -0.349405 -0.347351 -0.339996 -0.335142 -0.329925 -0.327005 -0.319101 -0.313011 -0.306472 -0.302332 -0.285218 -0.281065 -0.277343 -0.274175 -0.256608 -0.253892 -0.250754 -0.240691 -0.225116 -0.201745 -0.104573 -0.072558 -0.064512 -0.030330 -0.014424 0.028294 0.054015 0.071455 0.076833 0.086925 0.092174 0.094713 0.106714 0.117077 0.121007 0.121493 0.124937 0.129729 0.137858 0.141062 0.145359 0.146435 0.154029 0.156615 0.157783 0.166202 0.166867 0.174395 0.179423 0.182069 0.194979 0.197825 0.201067 0.210779 0.219768 0.224219 0.225417 0.235424 0.241287 0.241849 0.251131 0.256503 0.258709 0.261888 0.265854 0.277214 0.279193 0.282624 0.291877 0.296137 0.306616 0.313932 0.319461 0.324275 0.329291 0.334206 0.341277 0.351910 0.353936 0.358553 0.361622 0.367139 0.373843 0.375153 0.389749 0.397501 0.398831 0.410643 0.417172 0.420331 0.432105 0.437499 0.439158 0.444481 0.451070 0.463646 0.466722 0.474436 0.485247 0.488367 0.493639 0.508909 0.519773 0.526632 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 40 H 1S 2S 41 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|40 H 1S|2S|41 H 1S|2S 1.13240 0.85927 0.95053 0.90212 0.98836 1.24644 1.18186 0.17676 0.43928 0.38692 1.13255 0.85915 0.97826 0.86779 1.34738 0.97365 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38 39 40 41 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263937 -0.209044 -0.229760 -0.434171 -0.242162 -0.018501 -0.430031 -0.400714 -0.326296 -0.512974 -0.734521 0.217053 0.165991 -0.773191 0.216743 0.149833 -0.370741 -0.321915 -0.218328 -0.218193 0.102228 0.203768 0.234261 0.215900 0.201105 0.227899 0.235612 0.240405 0.237046 0.241777 0.206429 0.258281 0.212965 0.256812 0.240327 0.232051 0.267159 0.275837 0.240581 0.239616 0.384800 0.00000 6.22976482e-01 6.76832568e-01 -2.12848762e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5834 1.7203 -5.4101 5.8937 -107.8700 -115.1690 -134.0316 -13.3930 8.4472 1.8328 11.1535 3.8546 -15.0081 -13.3930 8.4472 1.8328 188.0808 37.8901 12.1540 66.3268 39.0868 -121.8401 9.6600 20.1555 -7.4321 -14.2408 -9981.5804 -1298.0492 -787.8481 -408.7078 414.3432 169.5893 103.7311 -23.8632 200.5631 -1915.5016 -1928.6324 -394.6304 161.3661 -9.6317 72.2159 0 -996.5811745 7.559E-9 1.497E-5 8.2923747,2.8657878,-11.1581625,-9.9573364,6.2803163,1.3626063 C01 [X(C16H20O5)] 0.6229765 0.6768326 -2.1284876 @ 0.000012274 -0.000035607 -0.000026670 -0.000005314 0.000010444 -0.000001557 0.000010671 -0.000014765 -0.000000517 -0.000004472 0.000011419 -0.000000427 0.000014873 -0.000005188 -0.000012595 0.000031292 0.000034207 -0.000023843 -0.000026302 -0.000002793 0.000030480 -0.000001448 -0.000014113 0.000035990 -0.000037049 0.000013094 0.000028842 -0.000036316 0.000001223 -0.000018917 0.000003715 -0.000013755 -0.000010885 0.000024099 -0.000018993 -0.000005346 -0.000012805 0.000040638 -0.000020522 0.000011042 0.000013777 -0.000018133 0.000035070 -0.000034922 0.000003981 -0.000016590 -0.000029064 0.000000185 -0.000003216 0.000012469 0.000000880 -0.000004300 0.000018768 -0.000001524 -0.000008498 0.000000295 -0.000000759 -0.000002332 0.000009153 -0.000003849 -0.000015169 0.000019889 0.000048949 -0.000001284 -0.000007472 0.000000723 0.000005806 -0.000001908 -0.000010769 -0.000001259 -0.000008214 0.000000286 0.000001982 0.000010076 -0.000006807 -0.000000575 0.000001305 -0.000009361 -0.000000186 -0.000008345 -0.000017582 0.000016168 -0.000006797 -0.000005772 0.000004749 0.000001676 0.000004255 0.000005708 0.000000522 0.000011259 0.000001467 0.000006483 0.000009895 -0.000001222 -0.000000650 0.000022442 0.000004283 -0.000004581 0.000002713 -0.000006444 -0.000001840 -0.000004313 -0.000008579 -0.000003623 0.000014537 -0.000000750 0.000004832 0.000004535 0.000000650 -0.000005680 -0.000014155 0.000005303 -0.000003210 -0.000001995 0.000003815 0.000002481 -0.000008755 0.000001473 0.000003171 -0.000001347 -0.000000326 0.000005598 0.000006448 272.16819999999984 AuxInfo=1/0/N:11,14,8,20,19,18,17,10,7,9,12,6,16,15,21,13,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s12;s13;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000119096 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:11,14,8,20,19,18,17,10,7,9,12,6,16,15,21,13,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s12;s13;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10593.inp" -scrdir="/scratch/" chk=000119096-Freq.chk nprocshared=4 mem=3GB #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 000119096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000266 0.000044 0.069087 0.018937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.189073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.7034322552 250 584 250 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:11,14,8,20,19,18,17,10,7,9,12,6,16,15,21,13,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s12;s13;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.540703 0.000000 2.334330 7.478563 0.000000 4.154607 9.824961 5.431962 0.000000 2.846695 8.341296 3.685609 2.318792 0.000000 2.448525 4.369579 4.260602 5.567601 4.340681 0.000000 3.809187 2.860276 5.155094 6.981709 5.559744 1.553535 0.000000 2.951961 5.297127 5.050714 4.686406 3.845711 1.555990 2.609308 0.000000 1.493658 5.161373 2.769166 5.242542 3.594900 1.535602 2.501459 2.571758 0.000000 5.026859 2.448695 6.614319 7.790514 6.677983 2.587123 1.539492 3.119761 3.903162 0.000000 3.695561 5.655559 5.404008 4.715080 3.578573 2.622705 3.189216 1.546302 3.171412 3.773740 0.000000 6.327653 1.259512 7.632449 9.272550 8.019793 3.954150 2.575751 4.610155 5.061921 1.533469 5.053552 0.000000 1.388120 7.522874 1.253504 4.361065 2.912829 3.733891 4.931828 4.278292 2.444261 6.268599 4.788051 7.469720 0.000000 7.619009 2.433793 9.082949 10.222233 9.167026 5.184809 3.955058 5.547961 6.438203 2.598541 5.940188 1.525809 8.833919 0.000000 2.389060 8.869413 2.441746 3.712270 3.008104 4.824954 6.190231 5.059683 3.770647 7.402862 5.608712 8.706455 1.503790 9.995174 0.000000 3.001566 9.488572 3.627911 2.403080 2.454953 5.216332 6.677905 5.013540 4.411389 7.760954 5.416438 9.169447 2.582628 10.346999 1.425774 0.000000 3.501579 9.723779 3.009590 4.848078 4.385686 5.880256 7.190559 6.289193 4.806379 8.397249 6.959686 9.638777 2.488073 10.953401 1.414522 2.452252 0.000000 4.323055 10.800617 4.837052 2.768164 3.655349 6.488224 7.990421 6.195055 5.776020 8.990916 6.642162 10.431903 3.863203 11.556668 2.457356 1.418469 2.819830 0.000000 4.685270 11.007261 4.391860 5.036436 5.149145 7.033333 8.422888 7.265173 6.082419 9.545590 7.946960 10.846479 3.801677 12.102464 2.455784 2.834832 1.411798 2.443194 0.000000 5.014440 11.494837 5.147796 4.174006 4.857360 7.291554 8.772434 7.219591 6.489007 9.807022 7.807078 11.202692 4.339658 12.374092 2.838851 2.456702 2.446233 1.410027 1.413620 0.000000 3.031500 9.046799 4.045338 1.405691 1.253264 4.800240 6.198582 4.253501 4.163883 7.220098 4.324671 8.646533 3.032770 9.750262 2.538411 1.491772 3.822093 2.511705 4.320366 3.809834 0.000000 2.630165 4.631910 4.535798 5.842698 4.925852 1.111451 2.167535 2.161116 2.141912 2.817387 3.539550 4.163662 3.912769 5.310718 4.845889 5.307239 5.726419 6.457853 6.809391 7.123198 5.137410 0.000000 4.044571 2.555161 5.009377 7.661231 6.130682 2.190835 1.106829 3.553688 2.693755 2.157619 4.197568 2.701756 4.989207 4.202831 6.332840 7.033122 7.170236 8.346035 8.462074 8.981981 6.747881 2.498418 0.000000 4.155751 3.005296 5.250043 7.067781 5.431506 2.199669 1.107409 2.912377 2.753683 2.171145 2.916392 2.889366 5.152936 4.221632 6.470528 6.901628 7.558710 8.268457 8.821706 9.132487 6.259418 3.094749 1.763736 0.000000 3.905396 5.176883 6.069592 5.362810 4.843683 2.176286 2.860959 1.108053 3.507974 2.780859 2.181603 4.273577 5.272460 4.957724 5.979036 5.875631 7.149036 6.950919 8.055974 7.962273 5.136292 2.446264 3.849897 3.305662 0.000000 2.563494 6.292539 4.820176 3.746042 3.281861 2.169409 3.536508 1.106127 2.788260 4.102297 2.174659 5.619885 3.839569 6.542567 4.329537 4.111939 5.560139 5.199244 6.406155 6.246923 3.409549 2.448112 4.347538 3.902947 1.770749 0.000000 2.121468 4.953681 2.591658 6.172374 4.482329 2.200360 2.716279 3.540672 1.105468 4.156670 4.187146 5.085377 2.664944 6.548800 4.092934 5.011130 4.869303 6.335197 6.224101 6.851291 5.008048 2.507383 2.436198 3.050036 4.354758 3.797217 0.000000 2.108633 5.382612 2.837101 5.204216 3.226850 2.210287 2.839011 2.853875 1.105409 4.290374 2.869007 5.352292 2.726799 6.723218 4.067786 4.582941 5.211765 5.997952 6.487854 6.819419 4.089549 3.091281 3.141881 2.638610 3.879523 3.167156 1.793178 0.000000 5.067309 3.071296 6.806942 7.835456 6.965786 2.756093 2.188498 3.305273 4.165825 1.112655 4.318701 2.140180 6.349815 2.904226 7.361312 7.726078 8.256464 8.862048 9.329915 9.597060 7.328116 2.534846 2.595299 3.094108 2.790359 4.095145 4.373234 4.785642 0.000000 5.341904 3.225874 7.096006 7.528298 6.568058 2.940256 2.207575 2.890730 4.329794 1.108401 3.302027 2.155957 6.639550 2.720238 7.678989 7.841209 8.783960 9.040042 9.868021 9.977517 7.122245 3.316025 3.093437 2.506208 2.334393 3.914847 4.813049 4.570044 1.763909 0.000000 4.479301 6.486920 6.271602 4.538049 3.859763 3.564603 4.162783 2.190886 4.184581 4.483834 1.105906 5.755150 5.546400 6.431549 6.155234 5.716437 7.533587 6.805087 8.385296 8.064367 4.477437 4.343226 5.215425 3.917052 2.479152 2.534209 5.235174 3.899605 4.950613 3.797340 0.000000 3.314407 6.198427 4.697285 4.249471 2.712426 2.946727 3.642474 2.203014 2.923151 4.550552 1.104190 5.778004 4.162491 6.806246 4.985466 4.804312 6.365850 6.083090 7.373622 7.252366 3.664532 3.919599 4.493767 3.244875 3.105739 2.506206 3.948050 2.337040 5.119923 4.244647 1.778849 0.000000 4.400428 4.934772 5.899279 5.794854 4.484512 2.887371 2.869671 2.214061 3.530625 3.329730 1.106124 4.381125 5.469109 5.233995 6.460259 6.401103 7.778986 7.673594 8.851173 8.802698 5.341885 3.883305 3.888168 2.320459 2.593108 3.111577 4.384948 3.126235 4.108439 2.804163 1.781663 1.792549 0.000000 8.456792 2.588852 9.772518 11.250710 10.119209 6.062256 4.743055 6.565392 7.224855 3.515759 6.957239 2.170544 9.616801 1.101257 10.827513 11.265402 11.724360 12.489134 12.904713 13.253086 10.723145 6.143725 4.783745 4.985616 6.018023 7.558323 7.203793 7.514254 3.762785 3.785440 7.490725 7.774161 6.210320 0.000000 7.936328 3.029044 9.429530 10.214476 9.162730 5.499480 4.292601 5.622437 6.745255 3.004111 5.749595 2.160619 9.161665 1.108017 10.313721 10.556338 11.368879 11.778739 12.510777 12.693634 9.814837 5.796555 4.728310 4.322001 5.021138 6.657975 6.983834 6.878000 3.528314 2.747446 6.119500 6.643864 4.940131 1.791132 0.000000 7.655393 3.260260 9.314835 10.078899 9.256249 5.244348 4.262430 5.481173 6.629451 2.753840 6.066708 2.188476 8.936120 1.105094 9.983348 10.268399 10.915639 11.397183 11.984518 12.199661 9.711993 5.191480 4.586601 4.725599 4.725552 6.377473 6.803581 7.039794 2.664398 2.771430 6.459350 7.012768 5.516560 1.809153 1.779718 0.000000 3.738986 9.491240 2.774821 5.820531 5.069389 5.986474 7.151179 6.647104 4.826987 8.405481 7.365498 9.531428 2.650053 10.900272 2.164887 3.437910 1.094529 3.914294 2.182940 3.442435 4.695524 5.791313 6.963139 7.542851 7.507908 6.051472 4.639053 5.281824 8.265518 8.917406 8.058785 6.784278 8.078154 11.591958 11.386623 10.913933 0.000000 5.038696 11.373290 5.753954 2.393001 3.899716 7.014831 8.527100 6.489483 6.442442 9.435335 6.823129 10.915922 4.743631 11.958128 3.440525 2.166546 3.912710 1.093131 3.439391 2.181657 2.696819 7.029516 8.994074 8.764650 7.172960 5.454224 7.118445 6.595301 9.316830 9.362918 6.809715 6.302614 7.894875 12.935585 12.105789 11.759734 5.007077 0.000000 5.590195 11.725386 5.089247 6.103889 6.221265 7.898339 9.242849 8.233826 6.932231 10.362714 8.973521 11.616392 4.661947 12.885891 3.444464 3.929861 2.174621 3.437443 1.095089 2.181165 5.414387 7.598592 9.190002 9.683377 8.999468 7.396113 6.948375 7.382561 10.098304 10.751163 9.443101 8.410758 9.852663 13.645043 13.352205 12.757824 2.513473 4.349111 0.000000 6.076798 12.529849 6.224308 4.807362 5.788470 8.303882 9.803847 8.161158 7.559638 10.787517 8.751548 12.202437 5.434161 13.336128 3.933726 3.446698 3.440074 2.174072 2.181038 1.094896 4.682299 8.093450 10.029342 10.182831 8.848558 7.148432 7.929254 7.896452 10.533318 10.928524 8.930892 8.220562 9.774462 14.225989 13.654939 13.114514 4.351119 2.515088 2.517082 0.000000 4.549895 9.716821 5.884399 0.994961 2.375567 5.627498 6.929144 4.564308 5.414931 7.672044 4.310601 9.126044 4.885597 10.008838 4.468537 3.257419 5.696567 3.736543 5.979113 5.146285 1.962844 6.042671 7.705721 6.898098 5.200642 3.758102 6.422665 5.231374 7.816727 7.289799 3.963906 3.863229 5.354552 11.058012 9.895909 9.900161 6.620373 3.310796 7.055501 5.768853 0.000000 C16H20O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:11,14,8,20,19,18,17,10,7,9,12,6,16,15,21,13,2,4,5,3,1/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,16.3,17.1,19.1,20.1/rA:41OO1O1OO1CCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s6;s7;s8;s2s10;s1s3;s12;s13;s15;s15;s16;s17;s18s19;s4s5s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s14;s14;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6531429 0.1206227 0.1099657 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= 13861 NPrTT= 70626 LenC2= 11521 LenP2D= 36019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.19D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.073540410496 -996.219538476852 -0.145998066356 -996.301686483319 -0.082148006466 -995.495208369657 0.806478113662 -996.521388569569 -1.026180199912 -996.568642266298 -0.047253696729 -996.578591965779 -0.009949699481 -996.580983835338 -0.002391869559 -996.581085691606 -0.000101856268 -996.581102526001 -0.000016834396 -996.581239597630 -0.000137071629 -996.581243262647 -0.000003665016 -996.581241755094 0.000001507552 -996.581243684767 -0.000001929673 -996.581243747242 -0.000000062475 -996.581243750230 -0.000000002988 -996.581243750469 -0.000000000239 -996.581243750512 -0.000000000043 -996.581243750543 -0.000000000032 -996.581243751 19 9.917794887558e+02 -5.589263884148e+03 1.970199719387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.33D+02 8.25D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.07D+02 1.68D+00. 123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.40D-01 8.37D-02. 123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.88D-04 1.03D-03. 75 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.51D-08 1.42D-05. 6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 3.60D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.43D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 575 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.668 -10.638 191.199 -28.179 -6.959 135.130 350.881 -10.806 375.066 -81.499 -40.619 271.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4570.500S 2017-08-22T19:44:55.000+02:00 -18.81936 -18.80292 -18.77528 -18.76013 -18.75715 -10.04898 -10.03160 -9.99360 -9.94929 -9.94733 -9.94674 -9.93286 -9.93198 -9.93092 -9.93072 -9.91102 -9.90794 -9.90332 -9.89665 -9.88975 -9.87808 -1.02545 -1.00651 -0.95263 -0.94430 -0.92941 -0.80813 -0.74936 -0.72180 -0.71394 -0.70378 -0.66848 -0.66071 -0.62505 -0.60508 -0.57390 -0.56734 -0.55985 -0.51747 -0.49320 -0.48962 -0.47320 -0.46437 -0.44336 -0.43474 -0.42962 -0.42531 -0.41823 -0.41520 -0.40851 -0.40370 -0.39640 -0.39181 -0.38525 -0.38385 -0.36748 -0.36038 -0.35548 -0.34941 -0.34735 -0.34000 -0.33514 -0.32993 -0.32700 -0.31910 -0.31301 -0.30647 -0.30233 -0.28522 -0.28106 -0.27734 -0.27417 -0.25661 -0.25390 -0.25075 -0.24069 -0.22511 -0.20174 -0.10457 -0.07256 -0.06451 -0.03033 -0.01443 0.02829 0.05402 0.07145 0.07683 0.08692 0.09216 0.09471 0.10671 0.11707 0.12101 0.12149 0.12493 0.12973 0.13786 0.14106 0.14536 0.14643 0.15404 0.15661 0.15778 0.16620 0.16686 0.17439 0.17942 0.18208 0.19498 0.19782 0.20108 0.21078 0.21977 0.22421 0.22542 0.23543 0.24127 0.24185 0.25113 0.25650 0.25867 0.26189 0.26583 0.27719 0.27922 0.28262 0.29187 0.29614 0.30662 0.31391 0.31948 0.32429 0.32927 0.33418 0.34127 0.35190 0.35394 0.35856 0.36161 0.36711 0.37385 0.37516 0.38972 0.39751 0.39882 0.41064 0.41716 0.42033 0.43211 0.43748 0.43916 0.44448 0.45108 0.46364 0.46672 0.47438 0.48525 0.48837 0.49364 0.50891 0.51977 0.52664 0.54525 0.54824 0.56967 0.57219 0.59109 0.59821 0.60149 0.61289 0.63107 0.65106 0.65844 0.67775 0.69230 0.69722 0.72609 0.74475 0.75018 0.75660 0.78830 0.79912 0.82135 0.83198 0.85294 0.87074 0.87327 0.88360 0.90107 0.90595 0.91428 0.92878 0.93555 0.95023 0.96170 0.97211 0.98260 0.98642 1.00509 1.02189 1.03155 1.04119 1.06497 1.07353 1.08810 1.10117 1.10601 1.12605 1.13048 1.13470 1.16331 1.17513 1.18138 1.18779 1.21524 1.23407 1.24056 1.28678 1.29506 1.32771 1.35215 1.38449 1.45450 1.49917 1.60538 1.62435 1.67349 1.70667 1.80594 22.25755 22.41921 22.46747 22.49760 22.53001 22.55600 22.57654 22.59212 22.59637 22.61136 22.65562 22.66116 22.67244 22.67919 22.68791 22.76193 41.45052 41.51072 41.52103 41.52916 41.57742 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.263902 -0.209073 -0.229720 -0.434200 -0.242160 -0.018802 -0.430184 -0.400770 -0.326117 -0.512961 -0.734474 0.217086 0.165876 -0.773176 0.216693 0.149947 -0.370648 -0.322138 -0.218289 -0.218151 0.102219 0.203847 0.234295 0.215972 0.201162 0.227915 0.235588 0.240403 0.237072 0.241794 0.206418 0.258288 0.212972 0.256805 0.240320 0.232049 0.267156 0.275917 0.240571 0.239594 0.384806 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.263902 -0.209073 -0.229720 -0.049394 -0.242160 0.185045 0.020084 0.028307 0.149874 -0.034096 -0.056796 0.217086 0.165876 -0.044002 0.216693 0.149947 -0.103492 -0.046221 0.022283 0.021443 0.102219 0.00000 5.95525730e-01 1.41645722e+00 -1.73670277e+00 2.39668251e+02 -1.06378290e+01 1.91198643e+02 -2.81785168e+01 -6.95948774e+00 1.35130041e+02 -2.3773 -0.0002 0.0005 0.0011 5.2312 8.3044 20.9467 22.6423 29.2133 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0189 22.2668 29.0100 36.8450 40.7259 67.2557 76.0487 81.6860 92.2847 103.0197 111.6718 127.3740 141.6226 176.4747 192.1210 211.5262 233.3896 250.8746 260.0865 283.0944 291.5344 330.9066 357.4060 389.9598 407.1522 441.0354 463.3476 474.8635 516.8547 524.8184 553.7425 588.0993 592.1942 598.5162 651.5430 676.8527 705.7658 736.2697 746.0607 770.6011 780.1224 785.6848 791.0549 822.1083 827.3368 895.9723 908.7714 910.9767 948.3883 960.9876 977.1564 989.4400 1000.6714 1002.7515 1005.8690 1012.5227 1034.0194 1071.0153 1074.6709 1107.6359 1111.7979 1144.8429 1150.4831 1162.9208 1173.0770 1175.8057 1178.6092 1209.7917 1237.8857 1260.9522 1269.3680 1278.9884 1282.7537 1314.8659 1316.9328 1333.7317 1356.2803 1363.8661 1369.3443 1378.0653 1382.8750 1399.9419 1429.9874 1431.6574 1443.3082 1457.0915 1464.0390 1471.6544 1477.3192 1479.7869 1488.0919 1496.7542 1579.0706 1603.7190 1619.0394 1637.3775 1641.6393 2952.3772 2962.0420 2979.8235 2980.1803 2989.6667 2992.2872 3006.7493 3010.9198 3038.2511 3048.2570 3066.1677 3066.8397 3071.9022 3084.5687 3120.2105 3139.8816 3154.6199 3168.5610 3182.1725 3527.8852 5.8629 6.2739 4.0123 6.0941 4.6201 4.0021 3.3420 4.1644 1.4440 5.3009 1.7020 4.5270 1.7874 4.1410 6.1004 4.9769 2.0409 3.4071 3.1342 2.2416 2.8505 5.8219 5.6078 5.6304 3.2222 3.0376 2.4758 2.5849 4.5329 2.3112 4.5657 3.6116 1.4078 3.5415 6.0518 4.8141 3.8327 1.5749 3.1901 2.2293 2.4791 1.5538 1.9598 3.0249 4.6357 2.2474 1.5526 2.2781 1.9656 1.6343 1.4199 2.0412 3.4062 2.1187 1.4277 1.4186 3.2260 3.4090 2.9526 2.1325 1.8908 1.7352 2.1442 1.7511 1.7369 1.9202 1.0696 1.1793 2.7692 1.3151 1.1849 1.3818 1.2987 2.4023 1.5162 1.5621 1.3550 1.5638 1.2417 1.6168 8.0745 1.2204 2.2131 1.0927 1.0660 1.0574 1.0851 1.0635 1.5722 1.4904 1.0666 1.0494 7.2289 6.3000 11.7868 7.6939 8.7599 1.0641 1.0802 1.0378 1.0382 1.0639 1.0611 1.0569 1.0922 1.0980 1.1017 1.0951 1.0990 1.1061 1.1004 1.1004 1.0864 1.0913 1.0967 1.0978 1.0641 0.0012 0.0018 0.0020 0.0049 0.0045 0.0107 0.0114 0.0164 0.0072 0.0331 0.0125 0.0433 0.0211 0.0760 0.1327 0.1312 0.0655 0.1263 0.1249 0.1058 0.1427 0.3756 0.4221 0.5045 0.3147 0.3481 0.3132 0.3434 0.7135 0.3751 0.8249 0.7359 0.2909 0.7475 1.5136 1.2994 1.1248 0.5030 1.0462 0.7800 0.8890 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