Gaussian 09 GINC-KIMIK2078 CBGUSER 000278476 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:12,13,9,17,5,7,4,8,11,14,10,6,16,15,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:39OO1O1CCC3C3C3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7;s1s8;s10;s10;;s1s2s14;s3s14;s16;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8028.inp" -scrdir="/scratch/" chk=000278476.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278476 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 14 16 17 17 17 11 15 15 16 5 6 18 19 7 20 21 8 9 10 22 11 23 24 25 26 12 13 27 28 29 30 31 32 33 34 15 16 35 36 17 37 38 39 1.4772 1.3633 1.2128 1.2084 1.5408 1.5079 1.1085 1.109 1.4982 1.1084 1.1106 1.3448 1.494 1.3429 1.089 1.4862 1.0905 1.0973 1.0964 1.108 1.4973 1.4985 1.1065 1.1033 1.1031 1.0973 1.098 1.0993 1.0956 1.1027 1.4995 1.5255 1.1194 1.1123 1.4913 1.0998 1.109 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 6 6 18 4 4 4 7 7 20 4 4 8 5 5 10 6 6 11 6 6 6 24 24 25 7 7 12 1 1 1 8 8 27 10 10 10 29 29 30 10 10 10 32 32 33 15 15 15 16 16 35 1 1 2 3 3 14 16 16 16 37 37 38 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 16 16 16 17 17 17 17 17 17 15 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 11 23 23 24 25 26 25 26 26 12 13 13 8 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 2 14 14 14 17 17 37 38 39 38 39 39 118.3044 111.4298 109.5785 109.4407 109.8443 110.9536 105.4151 112.077 109.6182 108.9756 111.5706 108.8438 105.5124 120.6614 116.064 123.2719 125.5073 113.953 120.5396 125.0853 120.7131 114.1393 111.6479 113.073 110.7279 107.2727 107.1822 106.6167 123.7032 120.9528 115.3382 108.5665 100.2007 108.312 113.0337 114.9357 110.6408 110.8194 111.6169 112.5753 107.2877 107.2829 106.9826 110.4969 113.0444 111.9687 107.4063 106.2869 107.292 113.8616 109.3486 109.807 109.289 109.9623 104.1175 123.2688 108.2879 128.4156 119.7489 123.7704 116.4705 111.7001 110.797 112.5759 107.4036 107.6776 106.3951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 6 6 6 18 18 18 19 19 19 5 5 18 18 19 19 4 4 20 20 21 21 4 4 9 9 4 4 4 8 8 8 5 5 22 22 6 6 6 23 23 23 7 7 7 13 13 13 7 7 7 12 12 12 16 16 35 35 36 36 15 15 35 35 36 36 3 3 3 14 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 11 11 11 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 27 28 2 14 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 10 22 11 23 11 23 24 25 26 24 25 26 12 13 12 13 1 27 28 1 27 28 29 30 31 29 30 31 32 33 34 32 33 34 1 2 1 2 1 2 3 17 3 17 3 17 37 38 39 37 38 39 -81.7082 159.618 43.7164 -8.28 173.4886 -72.034 52.4208 167.4328 166.1866 -69.3585 45.6534 51.0543 175.5091 -69.4789 104.7534 -75.8359 -133.6213 45.7893 -17.4663 161.9443 115.8289 -64.2855 -7.5344 172.3512 -123.5614 56.3241 -179.2509 -2.2927 1.3823 178.3405 -110.8572 10.227 129.8009 68.5364 -170.3794 -50.8054 -1.0377 178.0454 179.0838 -1.8331 110.1969 -139.5717 -11.2481 -66.9375 43.2938 171.6175 -64.8941 54.6217 174.953 115.9759 -124.5084 -4.177 -101.9102 18.4928 139.8189 77.2458 -162.3511 -41.0251 -163.7967 18.0906 -41.2385 140.6487 72.417 -105.6958 124.0423 -57.0782 1.4513 -179.6691 -112.2555 66.624 -2.2241 -121.9264 119.0678 178.9461 59.2438 -59.762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 234 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= 10731 NPrTT= 53724 LenC2= 10023 LenP2D= 32545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.55D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00107 0.00183 0.00212 0.00308 0.00394 0.00438 0.00563 0.00751 0.00905 0.01442 0.01524 0.01605 0.01724 0.02350 0.02703 0.03288 0.03594 0.04073 0.04371 0.04733 0.05198 0.05472 0.05548 0.06331 0.06783 0.06856 0.06982 0.07127 0.07184 0.07339 0.07357 0.07394 0.07493 0.08316 0.09141 0.09369 0.09558 0.10056 0.11925 0.12954 0.13343 0.13472 0.14268 0.14561 0.15535 0.15770 0.15873 0.15942 0.15987 0.16005 0.16044 0.16050 0.16082 0.16096 0.16200 0.16322 0.16583 0.21615 0.22659 0.23253 0.23574 0.23747 0.24308 0.24953 0.25056 0.25644 0.25944 0.28340 0.28523 0.29082 0.29943 0.30591 0.31629 0.31937 0.32171 0.32362 0.32588 0.32639 0.32657 0.32698 0.32757 0.32892 0.32932 0.33056 0.33158 0.33276 0.33341 0.33418 0.33550 0.33658 0.33719 0.33854 0.33972 0.34029 0.34098 0.34150 0.34232 0.34674 0.34768 0.35035 0.35735 0.36277 0.39559 0.46422 0.54793 0.57390 0.58672 0.83558 0.99167 1.05605 RFO step: Lambda=-1.76936740D-08. 1 2 3 0.00163719 0.00000156 0.00000000 0.00000092 0.00000001 0.00000001 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 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 2.89110 2.61235 2.37508 2.37778 2.95855 2.87938 2.09699 2.09196 2.86387 2.08910 2.09966 2.58378 2.86981 2.57854 2.08364 2.83659 2.07561 2.09465 2.09017 2.08159 2.87113 2.87395 2.08223 2.08156 2.09207 2.08385 2.09537 2.09551 2.08685 2.09239 2.89328 2.91754 2.07787 2.09204 2.86421 2.07952 2.09024 2.09262 2.03940 1.98555 1.88695 1.89180 1.90491 1.92112 1.86976 1.97251 1.91642 1.86747 1.94203 1.90848 1.85146 2.09399 2.01723 2.17196 2.24193 1.99468 2.04648 2.20502 2.06439 2.01375 1.92772 1.92374 1.97304 1.85930 1.89933 1.87653 2.17816 2.11112 1.99390 1.92863 1.77742 1.88182 1.95480 1.98064 1.92855 1.92034 1.97934 1.92798 1.89368 1.85781 1.88017 1.93607 1.95175 1.92880 1.88604 1.86181 1.89639 1.94859 1.91040 1.87443 1.91396 1.90335 1.91254 2.17319 1.92591 2.18405 2.09808 2.14706 2.03800 1.93052 1.90583 1.91937 1.93426 1.90845 1.86431 -1.69251 2.51117 0.48121 -0.07055 3.07978 -1.23003 0.94955 2.95151 2.93430 -1.16930 0.83266 0.91309 3.09267 -1.18856 1.81370 -1.33186 -2.36067 0.77696 -0.31326 2.82438 2.30140 -0.85617 0.13578 -3.02178 -1.90371 1.22191 3.13484 -0.01459 -0.00242 3.13133 -1.35908 0.69080 2.79133 1.77835 -2.45495 -0.35442 -0.01033 3.12910 -3.13554 0.00388 1.88523 -2.42943 -0.23088 -1.24872 0.71981 2.91836 -2.24733 -0.12287 1.98971 0.89630 3.02077 -1.14984 -2.10900 -0.00214 2.11288 1.03063 3.13750 -1.03067 -2.30512 0.84528 -0.18264 2.96776 1.89242 -1.24037 1.86385 -1.26894 -0.25657 2.89382 -2.35086 0.79953 -0.08695 -2.22003 2.02282 3.04557 0.91248 -1.12785 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 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 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00004 0.00000 -0.00004 -0.00001 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-0.00024 0.00071 0.00064 0.00072 0.00064 0.00073 0.00065 0.00008 0.00004 -0.00019 -0.00023 0.00146 0.00145 0.00132 0.00172 0.00171 0.00158 -0.00007 -0.00006 0.00000 0.00001 -0.00032 -0.00033 -0.00030 -0.00027 -0.00028 -0.00025 0.00014 0.00027 0.00023 0.00013 0.00026 0.00022 -0.00009 -0.00007 0.00001 -0.00008 -0.00006 0.00002 -0.00089 -0.00090 -0.00081 -0.00083 -0.00098 -0.00099 0.00066 0.00058 0.00057 0.00049 0.00076 0.00068 0.00056 0.00058 0.00064 0.00064 0.00065 0.00072 0.00000 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00008 0.00000 0.00004 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00004 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0.00036 0.00035 -0.00053 -0.00029 -0.00054 -0.00031 -0.00050 -0.00027 0.00107 0.00093 0.00109 0.00096 0.00111 0.00098 0.00029 0.00017 0.00004 -0.00008 0.00152 0.00148 0.00135 0.00177 0.00173 0.00159 -0.00009 -0.00012 0.00004 0.00001 -0.00020 -0.00025 -0.00023 -0.00008 -0.00014 -0.00011 -0.00058 -0.00047 -0.00051 -0.00055 -0.00044 -0.00048 -0.00025 -0.00021 -0.00015 -0.00028 -0.00024 -0.00018 -0.00233 -0.00224 -0.00223 -0.00213 -0.00252 -0.00243 0.00051 0.00049 0.00044 0.00042 0.00072 0.00070 0.00085 0.00091 0.00099 0.00087 0.00093 0.00101 2.89111 2.61242 2.37502 2.37780 2.95851 2.87937 2.09698 2.09196 2.86385 2.08910 2.09967 2.58378 2.86977 2.57851 2.08365 2.83657 2.07562 2.09463 2.09020 2.08157 2.87118 2.87392 2.08223 2.08156 2.09208 2.08383 2.09539 2.09552 2.08685 2.09240 2.89327 2.91745 2.07787 2.09209 2.86419 2.07951 2.09024 2.09261 2.03936 1.98544 1.88695 1.89183 1.90498 1.92114 1.86976 1.97255 1.91639 1.86747 1.94199 1.90849 1.85146 2.09394 2.01723 2.17201 2.24192 1.99470 2.04646 2.20510 2.06436 2.01371 1.92774 1.92370 1.97308 1.85928 1.89942 1.87642 2.17824 2.11115 1.99379 1.92857 1.77741 1.88186 1.95479 1.98067 1.92856 1.92033 1.97941 1.92790 1.89373 1.85780 1.88015 1.93606 1.95180 1.92882 1.88606 1.86174 1.89641 1.94886 1.91031 1.87447 1.91394 1.90336 1.91232 2.17314 1.92579 2.18423 2.09801 2.14702 2.03813 1.93049 1.90576 1.91947 1.93427 1.90852 1.86422 -1.69198 2.51175 0.48177 -0.07086 3.07956 -1.22961 0.94994 2.95189 2.93470 -1.16893 0.83301 0.91348 3.09303 -1.18821 1.81317 -1.33215 -2.36122 0.77665 -0.31376 2.82411 2.30247 -0.85523 0.13687 -3.02083 -1.90260 1.22288 3.13514 -0.01442 -0.00238 3.13125 -1.35756 0.69228 2.79268 1.78012 -2.45323 -0.35283 -0.01042 3.12897 -3.13549 0.00390 1.88503 -2.42968 -0.23111 -1.24880 0.71968 2.91825 -2.24791 -0.12334 1.98921 0.89575 3.02032 -1.15031 -2.10926 -0.00235 2.11273 1.03035 3.13726 -1.03085 -2.30744 0.84304 -0.18487 2.96562 1.88990 -1.24280 1.86435 -1.26846 -0.25613 2.89425 -2.35015 0.80023 -0.08610 -2.21913 2.02380 3.04644 0.91341 -1.12684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.006804 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.582288e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 14 16 17 17 17 11 15 15 16 5 6 18 19 7 20 21 8 9 10 22 11 23 24 25 26 12 13 27 28 29 30 31 32 33 34 15 16 35 36 17 37 38 39 1.5299 1.3824 1.2568 1.2583 1.5656 1.5237 1.1097 1.107 1.5155 1.1055 1.1111 1.3673 1.5186 1.3645 1.1026 1.5011 1.0984 1.1084 1.1061 1.1015 1.5193 1.5208 1.1019 1.1015 1.1071 1.1027 1.1088 1.1089 1.1043 1.1072 1.5311 1.5439 1.0996 1.1071 1.5157 1.1004 1.1061 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 5 6 6 18 4 4 4 7 7 20 4 4 8 5 5 10 6 6 11 6 6 6 24 24 25 7 7 12 1 1 1 8 8 27 10 10 10 29 29 30 10 10 10 32 32 33 15 15 15 16 16 35 1 1 2 3 3 14 16 16 16 37 37 38 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 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 16 16 16 17 17 17 17 17 17 15 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 10 22 22 11 23 23 24 25 26 25 26 26 12 13 13 8 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 16 35 36 35 36 36 2 14 14 14 17 17 37 38 39 38 39 39 116.8489 113.7635 108.1141 108.3922 109.1434 110.0723 107.1296 113.0164 109.8026 106.9979 111.2699 109.3481 106.0809 119.9767 115.579 124.4439 128.4528 114.2865 117.2548 126.3385 118.2807 115.3795 110.45 110.2225 113.0466 106.5301 108.8233 107.5172 124.7994 120.9584 114.2421 110.5023 101.8388 107.8203 112.0017 113.4825 110.498 110.0273 113.4081 110.465 108.4998 106.4449 107.7256 110.9289 111.8273 110.5123 108.0622 106.6741 108.6553 111.6459 109.4577 107.3971 109.6615 109.0537 109.5806 124.5144 110.3465 125.1371 120.2112 123.0177 116.769 110.6107 109.1958 109.972 110.825 109.346 106.8169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 6 6 6 18 18 18 19 19 19 5 5 18 18 19 19 4 4 20 20 21 21 4 4 9 9 4 4 4 8 8 8 5 5 22 22 6 6 6 23 23 23 7 7 7 13 13 13 7 7 7 12 12 12 16 16 35 35 36 36 15 15 35 35 36 36 3 3 3 14 14 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 11 11 11 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 8 27 28 2 14 7 20 21 7 20 21 7 20 21 8 9 8 9 8 9 10 22 10 22 10 22 11 23 11 23 24 25 26 24 25 26 12 13 12 13 1 27 28 1 27 28 29 30 31 29 30 31 32 33 34 32 33 34 1 2 1 2 1 2 3 17 3 17 3 17 37 38 39 37 38 -96.9739 143.8796 27.5714 -4.0424 176.4583 -70.4756 54.4054 169.1089 168.1232 -66.9958 47.7077 52.316 177.197 -68.0995 103.9171 -76.3097 -135.2566 44.5166 -17.9484 161.8248 131.8604 -49.0548 7.7798 -173.1355 -109.0745 70.0102 179.6133 -0.8362 -0.1386 179.4119 -77.8697 39.5797 159.9313 101.892 -140.6585 -20.3069 -0.5916 179.284 -179.6531 0.2225 108.0157 -139.1959 -13.2283 -71.5462 41.2421 167.2098 -128.7626 -7.0398 114.0023 51.3543 173.0772 -65.8808 -120.8371 -0.1224 121.059 59.0509 179.7655 -59.053 -132.0735 48.431 -10.4644 170.04 108.4278 -71.0677 106.7906 -72.705 -14.7006 165.8039 -134.6946 45.8099 -4.9817 -127.1986 115.8988 174.4983 52.2815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:12,13,9,17,5,7,4,8,11,14,10,6,16,15,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:39OO1O1CCC3C3C3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7;s1s8;s10;s10;;s1s2s14;s3s14;s16;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267947 0.000000 4.472572 3.914279 0.000000 4.664028 4.680330 6.841689 0.000000 5.133747 4.738090 6.177810 1.540829 0.000000 3.418473 3.439385 6.216883 1.507860 2.519032 0.000000 4.705095 4.580748 5.133157 2.520752 1.498234 3.121508 0.000000 2.405975 3.275078 5.881262 2.479987 3.440848 1.344807 3.524113 0.000000 3.922910 3.160359 6.494702 2.546625 3.217793 1.494005 4.060703 2.499009 0.000000 4.431479 4.019737 3.873662 3.571829 2.526863 3.722712 1.342857 3.956674 4.410208 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0.19539 1.17418 0.81409 0.72562 0.69616 0.89222 0.90811 0.92049 0.15832 0.15240 0.19090 1.17453 0.81398 0.80773 0.19492 0.85030 0.77830 0.85394 0.05318 0.10474 0.05710 1.17460 0.81392 0.79774 0.31411 0.70949 0.86603 0.89904 0.11609 0.02610 0.02824 1.17415 0.81428 0.72620 0.70883 0.93291 0.94578 0.88451 0.21433 0.23845 0.15343 0.51282 0.27586 0.51399 0.27025 0.51554 0.26411 0.51190 0.28033 0.52214 0.24937 0.51821 0.23921 0.51096 0.25750 0.51476 0.25703 0.50104 0.21191 0.51321 0.26620 0.51299 0.24735 0.50852 0.22548 0.51268 0.26222 0.51441 0.24202 0.51064 0.26309 0.51570 0.26540 0.50855 0.22381 0.49598 0.21805 0.49803 0.23708 0.50705 0.24598 0.49461 0.21057 0.50673 0.25680 0.2669 -2.7173 0.5669 2.7886 -97.3307 -106.6364 -102.8862 6.4127 -1.8656 3.2132 4.9538 -4.3520 -0.6017 6.4127 -1.8656 3.2132 -32.3047 -52.7130 42.4448 3.9766 -33.9479 27.9763 -1.2998 -5.0148 20.3026 -9.6468 -3029.5400 -1844.2558 -737.7504 206.3744 -52.1196 73.4380 75.9948 -30.4838 63.5589 -897.6024 -625.5773 -434.2081 47.0443 -18.9622 22.0268 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 0 216.1479999999999 AuxInfo=1/0/N:12,13,9,17,5,7,4,8,11,14,10,6,16,15,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:39OO1O1CCC3C3C3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7;s1s8;s10;s10;;s1s2s14;s3s14;s16;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336573 0.000000 4.167143 3.999609 0.000000 4.774495 5.177126 6.536566 0.000000 5.295414 5.441042 5.945067 1.565596 0.000000 3.514069 3.815331 5.872420 1.523705 2.587529 0.000000 4.876694 5.354820 4.943928 2.569671 1.515495 3.205449 0.000000 2.490472 3.572535 5.552606 2.504591 3.510686 1.367276 3.611256 0.000000 4.028676 3.421145 6.133616 2.574114 3.301205 1.518637 4.154158 2.554314 0.000000 4.950974 5.182997 3.904519 3.759108 2.594325 4.056582 1.364503 4.343679 4.752278 0.000000 1.529906 2.806159 5.422772 3.937578 4.855522 2.560252 4.835540 1.501059 3.115975 5.286427 0.000000 5.439141 4.997564 3.719669 4.439940 3.174645 4.557339 2.556669 5.068296 4.775155 1.519337 5.828133 0.000000 5.212601 5.801200 3.518807 4.964709 3.968429 5.161479 2.511928 5.098833 5.999669 1.520827 5.861561 2.553188 0.000000 2.393112 2.477656 2.433488 6.357495 6.351165 5.235295 5.648342 4.566747 5.417865 5.110351 3.824279 5.167191 5.039794 0.000000 1.382396 1.256836 3.408672 5.245464 5.500248 3.953154 5.110740 3.331880 4.034592 4.895802 2.482339 4.998499 5.225197 1.531060 0.000000 3.590909 3.022060 1.258265 6.554699 6.187558 5.634834 5.418862 5.278878 5.685767 4.568123 4.865861 4.278372 4.481527 1.543896 2.543939 0.000000 4.544730 3.151573 2.441081 7.216464 6.811228 6.237083 6.284872 6.106889 5.914732 5.414827 5.624115 4.724913 5.575734 2.605527 3.240804 1.515675 0.000000 5.641201 5.823344 7.501066 1.109681 2.182379 2.159172 3.493285 3.297614 2.719517 4.668472 4.628952 5.170666 5.961146 7.270828 6.062906 7.454415 7.977648 0.000000 4.941712 5.794240 6.903279 1.107015 2.184091 2.169095 2.746795 2.613862 3.494857 4.054759 4.106467 5.033661 5.018645 6.687504 5.652835 7.009980 7.847777 1.783397 0.000000 5.442314 5.106044 5.771926 2.201349 1.105504 2.803849 2.175867 3.901187 2.983927 2.769001 5.059014 2.773181 4.278312 6.245778 5.381895 5.920205 6.311421 2.560983 3.099897 0.000000 6.360569 6.541105 6.880315 2.168564 1.111092 3.500840 2.155689 4.445279 4.174679 3.230741 5.856927 3.805998 4.516356 7.431015 6.608593 7.213043 7.823183 2.393799 2.532997 1.771197 0.000000 4.959523 5.884669 5.389119 2.801896 2.210670 3.515973 1.102617 3.622543 4.738836 2.110834 4.893450 3.528704 2.671501 5.950039 5.454284 5.913872 6.955428 3.770695 2.522632 3.121603 2.617412 0.000000 2.902830 4.440764 5.769763 2.672404 3.615135 2.121062 3.452237 1.098367 3.531375 4.291296 2.207465 5.303090 4.832738 4.957135 3.953956 5.686713 6.707612 3.568511 2.328786 4.268052 4.423062 3.132537 0.000000 4.813431 4.242325 7.225452 2.990088 3.962505 2.170521 5.012383 3.164024 1.108439 5.744757 3.662499 5.785096 7.022421 6.370229 4.918524 6.726836 6.887027 2.744640 3.837158 3.691910 4.656215 5.519207 4.095443 0.000000 4.728393 3.830391 6.059997 2.704611 2.928361 2.165849 3.913873 3.363133 1.106073 4.392821 4.049316 4.158858 5.775316 5.749820 4.521969 5.720231 5.815537 2.760401 3.777932 2.283535 3.726785 4.698623 4.229589 1.774734 0.000000 3.487520 2.464044 5.680819 3.511913 4.119520 2.197584 4.709368 2.751515 1.101528 5.068608 2.763465 4.962463 6.180844 4.690196 3.263560 5.040727 5.152532 3.795797 4.347122 3.730806 5.088551 5.306733 3.830909 1.797192 1.780505 0.000000 2.060685 3.710423 6.182189 4.615998 5.674594 3.373514 5.608608 2.169461 4.042802 6.133881 1.101869 6.811208 6.569108 4.411524 3.240210 5.635876 6.474009 5.262645 4.568038 6.001608 6.608399 5.484176 2.488034 4.407868 5.039688 3.745880 0.000000 2.141355 2.392314 5.760762 4.270552 5.197726 2.762379 5.398854 2.187279 2.743558 5.800578 1.101512 6.092903 6.529937 4.053133 2.556307 5.022611 5.491747 4.777407 4.657586 5.194581 6.207934 5.630878 3.126110 3.156747 3.721141 2.126439 1.810380 0.000000 5.048418 4.431816 2.752716 5.066251 4.010579 4.866097 3.311205 5.192136 4.972280 2.164735 5.676825 1.107075 2.751079 4.352091 4.398924 3.286771 3.680313 5.854242 5.667316 3.574223 4.780698 4.186788 5.506233 6.040813 4.458692 4.912523 6.666294 5.893279 0.000000 5.538471 4.808763 4.413843 4.003555 2.786168 4.121648 2.741424 4.888541 4.076530 2.203540 5.688335 1.102724 3.521258 5.501192 5.061199 4.711530 4.932990 4.558034 4.788971 2.049860 3.423911 3.831522 5.290933 5.012495 3.296455 4.346473 6.726384 5.792793 1.793415 0.000000 6.505659 6.036517 4.309779 5.280170 3.860219 5.573880 3.239574 6.127197 5.773452 2.171616 6.928695 1.108823 2.869342 6.067023 6.037834 5.023161 5.380129 5.935468 5.831092 3.462344 4.240482 4.138109 6.294414 6.738413 5.061042 6.004748 7.898804 7.200282 1.774860 1.786064 0.000000 6.277477 6.711589 4.027098 5.800587 4.621178 6.128438 3.246967 6.167711 6.887754 2.178850 6.952033 2.823404 1.108897 5.882480 6.190821 5.119782 6.094480 6.726495 5.874459 4.851741 4.990421 3.449380 5.903755 7.903585 6.538362 7.094918 7.675999 7.584188 3.076717 3.866632 2.694203 0.000000 5.255805 6.254460 4.218848 4.942447 4.150005 5.232809 2.637331 4.999398 6.297884 2.186621 5.829349 3.512808 1.104315 5.411701 5.543823 5.127739 6.363588 5.973195 4.751004 4.710100 4.616666 2.320362 4.503841 7.259712 6.215692 6.546517 6.385809 6.638013 3.780657 4.369732 3.865385 1.791234 0.000000 4.709510 5.252126 2.493540 5.461367 4.621159 5.352091 3.242325 5.124884 6.082904 2.172333 5.610535 2.816266 1.107245 4.144936 4.578516 3.530652 4.717485 6.495213 5.578433 4.803026 5.331792 3.449460 4.956545 7.156346 5.936367 6.064797 6.313242 6.248258 2.558120 3.802517 3.254614 1.777705 1.796595 0.000000 2.401419 3.331419 2.561958 6.423234 6.431586 5.419418 5.544783 4.567935 5.885221 5.044070 3.922982 5.384545 4.714438 1.099560 2.162119 2.176008 3.515982 7.417054 6.576330 6.504725 7.469840 5.654514 4.714131 6.840787 6.272126 5.290678 4.335919 4.418829 4.659320 5.864340 6.251073 5.581986 4.898972 3.805639 0.000000 3.024896 2.855207 3.212717 7.300071 7.374953 6.075852 6.737348 5.372251 6.115968 6.199257 4.397514 6.163215 6.111061 1.107057 2.140862 2.173737 2.765799 8.163945 7.647884 7.218736 8.467328 7.039926 5.818836 6.989243 6.498980 5.262006 4.855195 4.468807 5.286738 6.448132 7.036499 6.913813 6.481894 5.174220 1.802916 0.000000 5.415462 4.006033 2.590379 7.505757 6.883139 6.697518 6.340034 6.725513 6.345445 5.324468 6.435427 4.405661 5.484842 3.541073 4.161006 2.163904 1.100433 8.240402 8.182605 6.300120 7.815046 7.097659 7.295794 7.337980 6.059465 5.697337 7.345678 6.322152 3.335227 4.654966 4.866247 5.820406 6.397106 4.688951 4.328556 3.808556 0.000000 4.255277 2.400347 3.180590 6.714560 6.447699 5.638598 6.156635 5.621230 5.111232 5.469964 5.100233 4.745368 5.901908 2.803328 2.889536 2.150163 1.106107 7.376005 7.433638 5.870780 7.480140 6.883914 6.365517 6.013823 5.035346 4.274760 6.004714 4.787257 3.828113 4.711481 5.512419 6.515878 6.666048 5.169886 3.844536 2.961739 1.816560 0.000000 5.042908 3.708536 3.132025 8.190317 7.868913 7.121394 7.322914 6.878178 6.771424 6.458772 6.202869 5.815036 6.503442 2.908236 3.743533 2.161038 1.107365 8.950971 8.791417 7.387609 8.897389 7.937386 7.477866 7.691518 6.755754 5.915711 6.947437 6.025577 4.754520 6.039326 6.437710 7.008010 7.240082 5.568623 3.803463 2.637650 1.801270 1.777209 0.000000 0.4753212 0.3571973 0.2510775 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= 213 213 213 213 213 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 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 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 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 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 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 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= 10731 NPrTT= 53724 LenC2= 9897 LenP2D= 31647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.68D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 203 204 204 204 204 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -770.838235901034 -770.861773736307 -0.023537835273 -771.145042409803 -0.283268673496 -770.190450015951 0.954592393853 -771.202499572295 -1.012049556344 -771.298888422239 -0.096388849945 -771.301023754966 -0.002135332727 -771.301087817336 -0.000064062369 -771.301104795727 -0.000016978391 -771.301241009824 -0.000136214097 -771.301241248880 -0.000000239056 -771.301241390789 -0.000000141909 -771.301241562756 -0.000000171967 -771.301241580218 -0.000000017462 -771.301241582151 -0.000000001933 -771.301241582289 -0.000000000138 -771.301241582379 -0.000000000090 -771.301241582368 0.000000000011 -771.301241582 18 7.684771343484e+02 -4.399898797944e+03 1.559736083651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04990383e-01 -1.06908295e+00 2.23019950e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010843311 -0.001901330 -0.020880749 0.014257267 0.004839446 0.061287878 -0.007470777 0.071174609 -0.030582128 0.010188184 -0.004096093 -0.005414194 0.005731202 0.008419344 0.009582887 0.015747405 0.004965569 0.002991844 0.013552592 -0.003295515 0.003330685 -0.003166564 -0.007509704 -0.011354300 -0.012124449 -0.002127536 0.014085670 -0.010831995 0.004830788 -0.008543971 0.001001783 -0.013838925 -0.001289426 -0.002399511 -0.002540990 0.013204976 -0.008076688 0.000238133 -0.008342601 -0.007952502 0.005373623 -0.019720381 -0.014219965 -0.010265372 -0.046232363 0.001381146 -0.062031399 0.021249747 -0.001835163 0.003263233 0.023701474 -0.000533195 -0.000192280 0.002436611 -0.002372448 0.000714270 0.000037117 -0.000112485 -0.000294084 -0.001841888 0.001468828 -0.001225907 -0.000158099 -0.000147772 0.002110038 -0.008349051 0.003782462 0.002235671 -0.003591703 0.002508000 -0.005511145 0.001934943 0.004812938 0.003208690 0.000945518 0.002309889 -0.001853313 0.000081749 0.004673400 -0.000472180 0.004233729 0.003232286 -0.000042212 0.000188005 -0.000112724 -0.000052829 0.002465450 0.002550303 0.002029313 0.005534003 -0.002166057 0.002153472 -0.001910308 -0.002247169 0.006283842 0.000906935 0.004997524 0.000038705 -0.005132060 -0.000966078 0.000785208 0.000353537 -0.000903614 -0.001886920 0.009848900 0.001728042 -0.000179031 0.004541189 -0.001294618 0.003305766 -0.002562343 -0.000936151 -0.000921420 -0.004127717 -0.003210012 -0.005731538 -0.002909564 0.071174609 0.013442069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.322670746848 -771.322701073767 -0.000030326919 -771.322701043859 0.000000029908 -771.322701160369 -0.000000116510 -771.322701248349 -0.000000087979 -771.322701252339 -0.000000003990 -771.322701252852 -0.000000000513 -771.322701252911 -0.000000000059 -771.322701252942 -0.000000000031 -771.322701253 9 7.674113771260e+02 -4.285142709724e+03 1.503090562993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 402653184 MDV= 137868086 LenX= 137868086 LenY= 137821849 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810277 -18.768601 -18.768354 -10.040979 -10.006122 -9.956456 -9.927375 -9.917311 -9.900488 -9.896757 -9.895672 -9.893507 -9.893156 -9.885153 -9.876678 -9.873667 -9.865766 -1.011065 -0.963864 -0.934261 -0.748700 -0.727521 -0.717154 -0.688656 -0.667110 -0.650686 -0.610497 -0.605657 -0.589869 -0.541793 -0.516529 -0.482681 -0.472158 -0.458166 -0.451559 -0.437018 -0.423547 -0.416486 -0.408786 -0.400584 -0.394423 -0.389765 -0.382328 -0.374454 -0.366689 -0.363589 -0.356288 -0.344053 -0.340953 -0.339768 -0.329994 -0.324507 -0.319248 -0.318337 -0.313366 -0.304250 -0.299956 -0.293165 -0.288903 -0.270335 -0.260962 -0.237668 -0.216080 -0.210269 -0.185952 -0.079105 -0.050538 -0.033564 0.006926 0.066206 0.076479 0.090229 0.097161 0.105256 0.110427 0.115623 0.117660 0.120020 0.122886 0.128410 0.132227 0.136495 0.141922 0.147933 0.151118 0.154763 0.160478 0.166927 0.171599 0.174035 0.181488 0.184061 0.186855 0.190508 0.193154 0.198181 0.206467 0.208438 0.219486 0.224295 0.227223 0.237792 0.243983 0.246389 0.266932 0.269743 0.276864 0.278527 0.282364 0.287848 0.301331 0.307187 0.308061 0.313615 0.330972 0.338960 0.342210 0.347858 0.354201 0.361496 0.363084 0.369408 0.381271 0.382768 0.394954 0.398038 0.405765 0.419237 0.422420 0.440869 0.445773 0.453405 0.463169 0.466000 0.481021 0.492085 0.503777 0.508775 0.519722 0.520367 0.530904 0.547542 0.567198 0.577514 0.599830 0.614050 0.628398 0.653962 0.690197 0.698548 0.721670 0.727423 0.755844 0.759656 0.780208 0.823301 0.830955 0.841038 0.854402 0.879251 0.888870 0.905288 0.934573 0.941667 0.943607 0.962574 0.980410 0.991897 0.997688 1.025821 1.038748 1.042846 1.072675 1.079798 1.095294 1.100990 1.105691 1.112224 1.135892 1.140129 1.155736 1.163079 1.184972 1.207857 1.216423 1.240277 1.276099 1.279773 1.312052 1.332905 1.350860 1.352994 1.399268 1.411574 1.638123 1.719794 1.729833 22.335211 22.387780 22.433518 22.468149 22.564053 22.600579 22.607410 22.620433 22.635106 22.641723 22.676356 22.683891 22.732144 22.764700 41.493647 41.519239 41.554214 29.115710 29.116794 29.117030 15.957884 15.958010 15.958457 15.954007 15.957457 15.954525 15.957304 15.955455 15.957886 15.958118 15.955480 15.956217 15.956007 15.956030 2.489780 2.649650 2.816159 1.449608 1.544633 1.488465 1.503055 1.462165 1.485987 1.432871 1.350779 1.556349 1.571830 1.705759 1.729395 1.249687 1.378890 1.240948 1.223207 1.515851 1.514198 1.238680 1.594702 1.161536 1.149193 1.197734 1.202999 1.327271 1.199526 1.301841 1.370644 1.357617 1.302329 1.197377 1.455208 1.238243 1.411683 1.289910 1.196943 1.901911 1.320329 1.388758 1.373403 2.192061 2.392854 1.721806 1.940993 1.178502 2.099121 2.271564 1.692076 1.401358 1.860067 1.358791 1.187031 1.209557 1.098884 1.006111 1.097429 1.149905 1.273928 1.143270 1.090144 1.041924 1.188080 1.112931 1.176022 1.002696 1.331515 1.303035 1.218185 1.180158 1.456031 1.304637 1.140316 1.112189 1.147167 1.323006 1.299167 1.301474 1.372310 1.204740 1.161057 1.452815 1.369012 1.162326 1.433950 1.244870 1.264829 1.355099 1.289895 1.425520 1.482714 1.596990 1.782654 1.392727 1.919651 1.558305 1.674117 1.654946 1.514559 1.785253 1.587987 2.004524 1.617060 2.410068 1.636350 2.518944 2.176075 1.669588 2.103931 1.851196 2.074752 1.957193 1.723831 2.016588 2.070760 2.571446 2.135023 2.393871 2.822216 2.476325 1.784851 2.194176 1.956737 2.136570 2.493180 2.040027 2.688333 2.348532 2.279089 2.433760 2.299032 2.225154 2.418622 2.345404 2.334239 2.833011 2.655004 2.725226 2.764723 2.843669 2.806712 2.767314 3.033500 2.832147 2.814845 3.006127 3.020946 2.934894 2.910020 3.056969 2.985524 2.950046 2.828197 2.808432 2.671697 2.617374 2.638948 2.648042 2.612541 2.621584 2.683620 2.704792 2.688680 2.628658 2.688515 2.626671 2.831887 2.828808 2.761113 2.790709 2.647597 2.788202 2.704556 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85919 0.95900 0.89135 1.02823 1.19877 1.16934 0.23530 0.41839 0.35208 1.13252 0.85917 0.97281 0.85963 1.24055 1.08088 1.05892 0.43250 0.39864 0.23335 1.13255 0.85912 0.97740 0.87164 0.99062 1.12553 1.24692 0.36275 0.25849 0.38999 1.17430 0.81417 0.72373 0.68947 0.88243 0.85437 0.92531 0.16192 0.09406 0.22734 1.17430 0.81420 0.72530 0.64818 0.90714 0.85030 0.90235 0.16555 0.10692 0.15583 1.17454 0.81399 0.76346 0.37869 0.81888 0.79742 0.90500 -0.00215 0.06355 -0.17571 1.17443 0.81409 0.74907 0.49213 0.87990 0.81763 0.89107 0.07385 0.21717 0.17157 1.17438 0.81412 0.74746 0.50842 0.84148 0.83756 0.92955 0.16834 0.13981 0.13026 1.17418 0.81428 0.72043 0.75090 0.94042 0.92193 0.87421 0.24266 0.23028 0.17439 1.17449 0.81411 0.75837 0.37187 0.87678 0.78801 0.87205 -0.00623 0.14737 -0.18382 1.17444 0.81407 0.74688 0.68091 0.71212 0.88871 0.98078 0.05492 0.14526 0.20338 1.17421 0.81428 0.72252 0.73849 0.92322 0.91622 0.88642 0.23537 0.22595 0.16914 1.17421 0.81429 0.72322 0.74036 0.92669 0.91315 0.88502 0.23445 0.21816 0.17500 1.17422 0.81413 0.72887 0.69519 0.88279 0.88576 0.93785 0.14755 0.12230 0.19101 1.17466 0.81401 0.80881 0.23264 0.84126 0.75619 0.83195 0.04646 0.13962 0.05221 1.17473 0.81395 0.79952 0.34613 0.67683 0.86185 0.88109 0.13818 0.01940 0.04542 1.17419 0.81431 0.72771 0.70732 0.91744 0.95501 0.87179 0.19882 0.24439 0.14615 0.51184 0.28971 0.51416 0.27158 0.51562 0.28265 0.51066 0.27936 0.51627 0.28300 0.51531 0.25702 0.50667 0.26476 0.50944 0.26594 0.50743 0.22048 0.51412 0.26278 0.51018 0.24988 0.50740 0.24815 0.51356 0.27130 0.50726 0.27393 0.50792 0.28536 0.51219 0.27184 0.50459 0.22882 0.50427 0.21646 0.50252 0.25710 0.50624 0.24544 0.49684 0.21564 0.50260 0.26629 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.244109 -0.268983 -0.215007 -0.547082 -0.450046 0.462327 -0.280912 -0.291387 -0.843686 0.387005 -0.401483 -0.805820 -0.804559 -0.579665 0.302202 0.242909 -0.757130 0.198451 0.214257 0.201727 0.209973 0.200729 0.227678 0.228562 0.224624 0.272093 0.223101 0.239940 0.244453 0.215140 0.218812 0.206723 0.215977 0.266593 0.279270 0.240374 0.248328 0.287515 0.231104 0.00000 6.58306819e-02 -8.06904847e-01 2.33232547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1673 -2.0509 0.5928 2.1415 -92.2514 -105.6221 -103.4228 3.5950 -1.3144 5.1485 8.1807 -5.1900 -2.9907 3.5950 -1.3144 5.1485 -50.8087 -19.2229 44.7844 -1.1183 -27.6527 27.5775 2.1447 2.2363 13.7206 -9.7442 -3037.2714 -2300.2884 -786.3664 39.8813 -20.2293 -98.5864 82.4025 -12.1415 48.0812 -983.4132 -653.7154 -529.5593 38.4354 4.0646 -35.4478 0 -771.3227013 5.709E-9 7.41E-6 6.0821496,-3.8586443,-2.2235053,2.6727837,-0.9772214,3.8277982 C01 [X(C14H22O3)] 0.0658307 -0.8069048 0.2332325 @ 0.000017256 -0.000019498 -0.000017984 0.000011223 0.000000001 -0.000018888 -0.000000316 0.000000086 -0.000003095 -0.000002515 0.000010255 -0.000002368 0.000003794 -0.000010318 -0.000004358 -0.000001190 0.000005476 0.000003333 -0.000007674 0.000006278 0.000006670 0.000003614 0.000001373 0.000004624 -0.000001952 -0.000004266 -0.000001302 0.000007789 -0.000006413 -0.000003726 -0.000012864 0.000009310 0.000002768 0.000007533 -0.000006839 0.000000985 -0.000002711 -0.000001146 0.000004827 0.000019362 0.000005276 0.000002378 -0.000019184 0.000009217 0.000038565 -0.000006073 -0.000014707 0.000011434 -0.000010562 0.000010888 -0.000002817 0.000001657 0.000001430 -0.000000427 0.000001811 0.000001887 -0.000001207 0.000001852 0.000001773 -0.000002052 -0.000001069 0.000004069 -0.000000605 -0.000002250 0.000000337 -0.000002342 0.000001223 0.000000480 -0.000001440 0.000005023 0.000006695 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25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:12,13,9,17,5,7,4,8,11,14,10,6,16,15,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:39OO1O1CCC3C3C3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7;s1s8;s10;s10;;s1s2s14;s3s14;s16;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9862.inp" -scrdir="/scratch/" chk=000278476-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 000278476 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000573 0.000085 0.092784 0.027569 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.841262e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.3180485395 214 496 214 65 65 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 0 216.1479999999999 AuxInfo=1/0/N:12,13,9,17,5,7,4,8,11,14,10,6,16,15,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:39OO1O1CCC3C3C3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7;s1s8;s10;s10;;s1s2s14;s3s14;s16;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336573 0.000000 4.167143 3.999609 0.000000 4.774495 5.177126 6.536567 0.000000 5.295414 5.441042 5.945068 1.565596 0.000000 3.514070 3.815331 5.872421 1.523704 2.587529 0.000000 4.876694 5.354820 4.943929 2.569671 1.515496 3.205450 0.000000 2.490472 3.572535 5.552606 2.504590 3.510686 1.367276 3.611256 0.000000 4.028676 3.421145 6.133617 2.574113 3.301204 1.518637 4.154158 2.554313 0.000000 4.950975 5.182997 3.904519 3.759108 2.594325 4.056583 1.364503 4.343679 4.752278 0.000000 1.529907 2.806160 5.422772 3.937578 4.855522 2.560253 4.835540 1.501059 3.115976 5.286428 0.000000 5.439140 4.997564 3.719669 4.439940 3.174645 4.557339 2.556669 5.068295 4.775155 1.519337 5.828133 0.000000 5.212601 5.801200 3.518807 4.964709 3.968429 5.161479 2.511928 5.098833 5.999669 1.520827 5.861562 2.553188 0.000000 2.393111 2.477655 2.433489 6.357494 6.351165 5.235295 5.648342 4.566746 5.417864 5.110351 3.824278 5.167191 5.039794 0.000000 1.382396 1.256836 3.408672 5.245463 5.500248 3.953154 5.110740 3.331880 4.034592 4.895803 2.482339 4.998499 5.225197 1.531060 0.000000 3.590909 3.022060 1.258265 6.554699 6.187559 5.634834 5.418862 5.278879 5.685767 4.568124 4.865862 4.278372 4.481528 1.543896 2.543939 0.000000 4.544730 3.151574 2.441081 7.216464 6.811228 6.237084 6.284873 6.106890 5.914732 5.414827 5.624115 4.724912 5.575734 2.605528 3.240805 1.515675 0.000000 5.641201 5.823343 7.501066 1.109681 2.182379 2.159171 3.493285 3.297613 2.719516 4.668472 4.628952 5.170666 5.961146 7.270827 6.062905 7.454415 7.977648 0.000000 4.941712 5.794239 6.903279 1.107015 2.184091 2.169094 2.746795 2.613861 3.494856 4.054759 4.106467 5.033660 5.018645 6.687503 5.652834 7.009980 7.847777 1.783397 0.000000 5.442314 5.106043 5.771926 2.201349 1.105504 2.803849 2.175867 3.901187 2.983927 2.769001 5.059014 2.773180 4.278312 6.245777 5.381895 5.920205 6.311421 2.560984 3.099897 0.000000 6.360569 6.541105 6.880315 2.168564 1.111093 3.500840 2.155689 4.445278 4.174679 3.230741 5.856928 3.805998 4.516356 7.431015 6.608593 7.213043 7.823184 2.393800 2.532998 1.771198 0.000000 4.959523 5.884669 5.389119 2.801895 2.210670 3.515973 1.102617 3.622542 4.738836 2.110834 4.893450 3.528703 2.671501 5.950039 5.454283 5.913872 6.955427 3.770695 2.522632 3.121603 2.617412 0.000000 2.902830 4.440764 5.769763 2.672404 3.615135 2.121063 3.452237 1.098367 3.531376 4.291296 2.207465 5.303090 4.832739 4.957134 3.953956 5.686714 6.707613 3.568511 2.328785 4.268053 4.423062 3.132537 0.000000 4.813432 4.242325 7.225453 2.990088 3.962505 2.170522 5.012383 3.164024 1.108440 5.744758 3.662500 5.785096 7.022422 6.370229 4.918524 6.726836 6.887028 2.744640 3.837158 3.691911 4.656216 5.519207 4.095444 0.000000 4.728394 3.830391 6.059997 2.704611 2.928360 2.165849 3.913873 3.363133 1.106073 4.392821 4.049317 4.158857 5.775316 5.749819 4.521969 5.720232 5.815538 2.760401 3.777932 2.283536 3.726786 4.698622 4.229590 1.774735 0.000000 3.487520 2.464045 5.680820 3.511913 4.119520 2.197584 4.709368 2.751515 1.101528 5.068608 2.763466 4.962463 6.180845 4.690196 3.263561 5.040728 5.152532 3.795797 4.347121 3.730807 5.088551 5.306733 3.830909 1.797192 1.780505 0.000000 2.060686 3.710423 6.182189 4.615997 5.674594 3.373515 5.608609 2.169462 4.042802 6.133882 1.101869 6.811208 6.569109 4.411524 3.240211 5.635877 6.474010 5.262645 4.568037 6.001609 6.608399 5.484176 2.488034 4.407869 5.039688 3.745880 0.000000 2.141355 2.392315 5.760762 4.270552 5.197726 2.762379 5.398854 2.187279 2.743558 5.800578 1.101512 6.092903 6.529937 4.053133 2.556307 5.022612 5.491748 4.777406 4.657585 5.194581 6.207935 5.630878 3.126110 3.156747 3.721142 2.126440 1.810379 0.000000 5.048417 4.431816 2.752716 5.066251 4.010579 4.866097 3.311205 5.192135 4.972280 2.164735 5.676826 1.107075 2.751079 4.352091 4.398924 3.286771 3.680313 5.854241 5.667315 3.574222 4.780698 4.186788 5.506233 6.040813 4.458691 4.912523 6.666294 5.893279 0.000000 5.538471 4.808762 4.413843 4.003554 2.786167 4.121647 2.741423 4.888541 4.076529 2.203540 5.688335 1.102724 3.521258 5.501191 5.061199 4.711531 4.932990 4.558033 4.788970 2.049859 3.423911 3.831521 5.290932 5.012494 3.296455 4.346472 6.726383 5.792793 1.793415 0.000000 6.505660 6.036517 4.309779 5.280170 3.860219 5.573881 3.239575 6.127197 5.773452 2.171616 6.928696 1.108824 2.869342 6.067023 6.037834 5.023161 5.380129 5.935469 5.831093 3.462344 4.240483 4.138110 6.294414 6.738413 5.061042 6.004748 7.898805 7.200283 1.774860 1.786065 0.000000 6.277478 6.711589 4.027098 5.800587 4.621178 6.128438 3.246967 6.167711 6.887754 2.178850 6.952034 2.823404 1.108896 5.882480 6.190821 5.119782 6.094479 6.726495 5.874459 4.851740 4.990421 3.449381 5.903755 7.903586 6.538362 7.094918 7.676000 7.584189 3.076717 3.866632 2.694203 0.000000 5.255805 6.254459 4.218848 4.942446 4.150005 5.232809 2.637331 4.999397 6.297884 2.186620 5.829349 3.512807 1.104314 5.411701 5.543823 5.127739 6.363587 5.973195 4.751004 4.710099 4.616666 2.320362 4.503840 7.259712 6.215692 6.546517 6.385809 6.638013 3.780657 4.369732 3.865384 1.791234 0.000000 4.709510 5.252126 2.493540 5.461367 4.621160 5.352092 3.242325 5.124884 6.082904 2.172333 5.610536 2.816266 1.107246 4.144936 4.578517 3.530653 4.717485 6.495213 5.578433 4.803025 5.331792 3.449460 4.956545 7.156346 5.936367 6.064797 6.313243 6.248259 2.558119 3.802517 3.254614 1.777705 1.796594 0.000000 2.401418 3.331419 2.561958 6.423233 6.431586 5.419418 5.544783 4.567935 5.885221 5.044070 3.922982 5.384545 4.714438 1.099560 2.162119 2.176008 3.515982 7.417053 6.576330 6.504725 7.469840 5.654513 4.714130 6.840788 6.272126 5.290678 4.335919 4.418829 4.659320 5.864340 6.251073 5.581986 4.898971 3.805639 0.000000 3.024896 2.855207 3.212717 7.300071 7.374953 6.075852 6.737349 5.372252 6.115968 6.199258 4.397515 6.163215 6.111062 1.107058 2.140862 2.173737 2.765799 8.163945 7.647883 7.218736 8.467328 7.039926 5.818836 6.989243 6.498980 5.262007 4.855196 4.468808 5.286738 6.448132 7.036499 6.913813 6.481894 5.174220 1.802916 0.000000 5.415461 4.006033 2.590378 7.505757 6.883139 6.697518 6.340034 6.725513 6.345445 5.324468 6.435428 4.405661 5.484843 3.541073 4.161006 2.163903 1.100432 8.240402 8.182604 6.300119 7.815046 7.097659 7.295794 7.337980 6.059465 5.697337 7.345678 6.322152 3.335227 4.654966 4.866247 5.820406 6.397106 4.688951 4.328556 3.808556 0.000000 4.255277 2.400347 3.180590 6.714560 6.447699 5.638599 6.156635 5.621231 5.111232 5.469965 5.100234 4.745369 5.901909 2.803328 2.889536 2.150163 1.106107 7.376005 7.433638 5.870780 7.480141 6.883914 6.365517 6.013823 5.035346 4.274760 6.004715 4.787258 3.828113 4.711481 5.512419 6.515878 6.666048 5.169887 3.844537 2.961739 1.816560 0.000000 5.042907 3.708536 3.132025 8.190316 7.868913 7.121394 7.322915 6.878178 6.771424 6.458773 6.202869 5.815036 6.503442 2.908236 3.743533 2.161038 1.107366 8.950971 8.791417 7.387609 8.897389 7.937385 7.477866 7.691519 6.755754 5.915711 6.947437 6.025578 4.754520 6.039326 6.437710 7.008010 7.240082 5.568623 3.803463 2.637649 1.801270 1.777209 0.000000 C14H22O3 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 0 216.1479999999999 AuxInfo=1/0/N:12,13,9,17,5,7,4,8,11,14,10,6,16,15,3,2,1/E:(1,2)/CRV:6.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:39OO1O1CCC3C3C3CC3CCCCC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s6;s7;s1s8;s10;s10;;s1s2s14;s3s14;s16;s4;s4;s5;s5;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4753212 0.3571972 0.2510775 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= 10731 NPrTT= 53724 LenC2= 9897 LenP2D= 31647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.68D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 206 206 206 206 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -770.864416704216 -771.011487328446 -0.147070624230 -771.094666486694 -0.083179158248 -770.472049905167 0.622616581527 -771.273723345642 -0.801673440475 -771.315495024498 -0.041771678856 -771.322032584595 -0.006537560097 -771.322485993750 -0.000453409156 -771.322511169684 -0.000025175934 -771.322515142929 -0.000003973245 -771.322673553906 -0.000158410976 -771.322674166866 -0.000000612960 -771.322674127083 0.000000039783 -771.322674526293 -0.000000399210 -771.322674572892 -0.000000046599 -771.322674573967 -0.000000001075 -771.322674574121 -0.000000000154 -771.322674574145 -0.000000000023 -771.322674574122 0.000000000023 -771.322674574 19 7.674115592162e+02 -4.285142882377e+03 1.503090600048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 402653184 MDV= 137867726 LenX= 137867726 LenY= 137821489 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= 23005 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606926. 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= 23005 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= 9.69D-15 1.00D-09 XBig12= 2.23D+02 7.36D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 1.35D+02 3.69D+00. 117 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 2.52D-01 3.89D-02. 117 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 9.20D-05 6.11D-04. 54 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 6.57D-09 5.21D-06. 3 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 2.60D-13 3.41D-08. 1 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 2.12D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 526 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.558 -12.584 159.854 1.301 2.260 146.749 283.429 -22.540 262.048 6.964 1.166 287.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2872.400S 2018-03-25T12:37:52.000+02:00 -18.81027 -18.76858 -18.76832 -10.04095 -10.00611 -9.95645 -9.92737 -9.91730 -9.90048 -9.89676 -9.89565 -9.89353 -9.89320 -9.88516 -9.87672 -9.87368 -9.86577 -1.01105 -0.96385 -0.93425 -0.74870 -0.72752 -0.71717 -0.68866 -0.66711 -0.65069 -0.61050 -0.60566 -0.58987 -0.54180 -0.51653 -0.48267 -0.47215 -0.45816 -0.45157 -0.43700 -0.42354 -0.41648 -0.40878 -0.40058 -0.39443 -0.38977 -0.38233 -0.37446 -0.36669 -0.36359 -0.35629 -0.34405 -0.34095 -0.33977 -0.33000 -0.32451 -0.31925 -0.31833 -0.31337 -0.30426 -0.29995 -0.29318 -0.28891 -0.27035 -0.26095 -0.23764 -0.21606 -0.21025 -0.18599 -0.07908 -0.05051 -0.03356 0.00690 0.06623 0.07649 0.09023 0.09718 0.10525 0.11046 0.11562 0.11769 0.12003 0.12288 0.12841 0.13227 0.13650 0.14192 0.14794 0.15114 0.15476 0.16050 0.16693 0.17159 0.17405 0.18149 0.18406 0.18686 0.19051 0.19316 0.19820 0.20645 0.20844 0.21949 0.22430 0.22723 0.23779 0.24399 0.24636 0.26693 0.26974 0.27685 0.27853 0.28239 0.28779 0.30135 0.30719 0.30807 0.31370 0.33097 0.33894 0.34225 0.34797 0.35425 0.36156 0.36310 0.36943 0.38130 0.38277 0.39498 0.39809 0.40577 0.41924 0.42251 0.44091 0.44580 0.45341 0.46315 0.46611 0.48104 0.49212 0.50376 0.50880 0.51975 0.52017 0.53092 0.54761 0.56727 0.57757 0.59982 0.61404 0.62843 0.65394 0.69022 0.69856 0.72165 0.72740 0.75581 0.75966 0.78024 0.82331 0.83097 0.84107 0.85444 0.87927 0.88890 0.90527 0.93457 0.94167 0.94365 0.96259 0.98041 0.99195 0.99769 1.02580 1.03874 1.04286 1.07268 1.07981 1.09530 1.10100 1.10572 1.11225 1.13591 1.14015 1.15575 1.16308 1.18497 1.20785 1.21641 1.24028 1.27609 1.27978 1.31204 1.33289 1.35087 1.35298 1.39923 1.41157 1.63820 1.71978 1.72988 22.33523 22.38777 22.43350 22.46817 22.56406 22.60059 22.60741 22.62044 22.63510 22.64172 22.67635 22.68388 22.73216 22.76466 41.49366 41.51925 41.55424 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 C C H H H H H H H H H H H H H H H H H H H H H H -0.244187 -0.269280 -0.215118 -0.547105 -0.450174 0.462497 -0.280697 -0.291472 -0.843878 0.386610 -0.401656 -0.805634 -0.804424 -0.579931 0.302911 0.243091 -0.757106 0.198447 0.214249 0.201789 0.210034 0.200689 0.227734 0.228625 0.224653 0.272112 0.223088 0.239945 0.244433 0.215117 0.218791 0.206712 0.215960 0.266591 0.279266 0.240368 0.248326 0.287514 0.231108 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 O O O C C C C C C C C C C C C C C -0.244187 -0.269280 -0.215118 -0.134409 -0.038351 0.462497 -0.080008 -0.063738 -0.118488 0.386610 0.061377 -0.127293 -0.115160 -0.060296 0.302911 0.243091 0.009842 0.00000 -4.88365324e-02 -8.19291628e-01 1.88392868e-01 1.77557537e+02 -1.25835574e+01 1.59853678e+02 1.30063832e+00 2.25954371e+00 1.46748723e+02 -8.7574 -7.9430 -4.4734 -0.0005 -0.0002 0.0005 19.2069 23.7671 33.8740 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 19.0352 23.4392 33.8428 42.9912 54.3655 63.0951 74.8930 87.5953 122.3305 123.0968 134.3229 156.0750 157.9486 183.3105 199.1800 233.2774 243.7082 277.8924 288.2315 334.5663 352.7082 363.8812 389.0303 405.3077 443.5507 464.9957 478.1538 495.7133 519.2198 524.8581 563.5948 592.4633 688.4644 739.0314 759.8840 783.4648 808.2646 826.2328 857.0241 874.4499 892.1488 905.9364 923.0362 951.6392 973.6375 994.4758 996.6676 1005.3050 1011.8208 1032.4216 1042.4725 1049.9731 1087.9476 1096.9198 1106.5839 1129.4578 1154.5953 1174.8570 1200.2552 1210.8003 1228.8404 1230.4225 1248.6922 1278.2135 1300.4476 1324.0190 1331.4908 1359.4842 1371.5925 1372.2574 1390.0462 1397.9391 1402.2067 1431.1756 1446.3724 1450.8960 1453.0025 1454.0301 1458.5975 1461.7594 1469.7442 1471.1441 1474.1043 1484.5353 1496.9602 1611.3936 1639.5677 1675.7489 1696.3806 2952.8240 2958.3706 2964.1606 2967.8309 2973.4742 2978.0335 3010.4030 3026.1758 3034.4542 3037.4051 3041.0560 3044.0604 3044.5602 3061.2480 3063.3443 3077.4176 3086.8529 3097.6563 3103.9468 3122.3856 3124.4361 3126.7476 4.5139 3.7794 4.1551 3.5308 3.6840 3.5620 4.7024 4.3623 1.0844 1.5290 2.1238 1.2222 2.0898 3.3579 1.3533 3.3829 2.7819 2.5906 2.7962 2.6046 2.5654 2.3969 2.2293 2.3671 2.8402 2.2978 3.8060 2.8217 2.8259 3.1219 2.3453 3.6201 4.4719 2.2591 4.7187 2.6416 3.8639 1.4240 1.8477 2.2983 1.8239 2.6382 1.9185 1.3861 1.8435 1.8414 1.4087 1.8823 1.9407 1.8651 1.5358 1.7759 1.6586 2.0737 1.7892 2.4626 1.5813 1.8388 1.3212 1.4264 2.3927 2.0561 1.3635 1.5162 1.3747 1.3860 1.3500 1.4586 1.4129 1.2814 1.3061 1.2637 1.2149 1.0871 1.0628 1.0767 1.0640 1.0684 1.1062 1.0744 1.0562 1.0894 1.0575 1.0775 1.0695 8.0218 7.5326 6.5491 6.4215 1.0650 1.0373 1.0386 1.0420 1.0594 1.0373 1.0635 1.0971 1.0958 1.0954 1.0955 1.0848 1.0663 1.0956 1.0908 1.0983 1.0971 1.0985 1.0953 1.0979 1.1024 1.1006 0.0010 0.0012 0.0028 0.0038 0.0064 0.0084 0.0155 0.0197 0.0096 0.0137 0.0226 0.0175 0.0307 0.0665 0.0316 0.1085 0.0973 0.1179 0.1369 0.1718 0.1880 0.1870 0.1988 0.2291 0.3292 0.2927 0.5127 0.4085 0.4489 0.5067 0.4389 0.7487 1.2488 0.7270 1.6054 0.9553 1.4873 0.5727 0.7996 1.0355 0.8553 1.2757 0.9631 0.7396 1.0296 1.0729 0.8244 1.1208 1.1706 1.1713 0.9834 1.1535 1.1567 1.4701 1.2908 1.8509 1.2420 1.4954 1.1214 1.2321 2.1288 1.8340 1.2526 1.4595 1.3698 1.4315 1.4101 1.5883 1.5660 1.4217 1.4869 1.4550 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